************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:21:05 2020 Host name : nazare078.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 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.59333316 Isotope 1 3 : 0.00000000 0.00000000 -1.60666684 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6066668363 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.944495 0.000000 1.000000 0.000000 IC 6.944495 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72774.05 MHz ( 2.427481 cm-1) @ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634 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 4.17 seconds Total CPU time used in HERMIT: 4.50 seconds Total wall time used in HERMIT: 1.14 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 -26.383339 -2.600237 -1.544705 -0.675760 -0.180168 -0.104991 Huckel EWMO eigenvalues for symmetry : 2 -0.740306 -0.119694 Huckel EWMO eigenvalues for symmetry : 3 -0.740306 -0.119694 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:21:06 2020 Host name : nazare078.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 1.15 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -106.744228910 2.03D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.967692 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.866559071 7.59D-01 -1.22D-01 4 1 1 0 Virial theorem: -V/T = 2.002620 @ MULPOP Li 0.56; F -0.56; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.887221439 1.77D-01 -2.07D-02 4 1 1 0 Virial theorem: -V/T = 1.989758 @ MULPOP Li 0.57; F -0.57; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.889623986 3.53D-02 -2.40D-03 4 1 1 0 Virial theorem: -V/T = 1.992076 @ MULPOP Li 0.54; F -0.54; ----------------------------------------------------------------------------- @ 5 -106.889885885 8.35D-03 -2.62D-04 4 1 1 0 Virial theorem: -V/T = 1.991986 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 6 -106.889902789 1.79D-03 -1.69D-05 4 1 1 0 Virial theorem: -V/T = 1.992003 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 7 -106.889903526 3.01D-04 -7.37D-07 4 1 1 0 Virial theorem: -V/T = 1.992009 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 8 -106.889903537 3.69D-05 -1.18D-08 4 1 1 0 Virial theorem: -V/T = 1.992009 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 9 -106.889903538 6.22D-06 -2.13D-10 4 1 1 0 Virial theorem: -V/T = 1.992009 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 10 -106.889903538 1.32D-06 -5.29D-12 4 1 1 0 Virial theorem: -V/T = 1.992009 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 11 -106.889903538 3.62D-07 -1.99D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.889903537597 3.62D-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 -26.12522453 -2.39843936 -1.41358833 -0.53303719 0.00271857 0.04743330 0.06274919 0.13729061 0.17261832 0.18953465 0.21820456 0.35019740 0.43790691 0.44541057 0.46887752 0.50906913 0.60573942 0.73892828 0.85416389 0.94986162 1.00857384 1.06209204 1.21405241 1.26125371 2 B1 -0.53184538 0.03478828 0.11993553 0.19726887 0.31965173 0.46343958 0.49793397 0.57924864 0.68789786 0.95144903 1.11523436 1.25931681 1.36958181 1.37396323 1.47642883 1.58086913 1.95779538 2.57448609 3.19187949 4.37123713 4.79231397 3 B2 -0.53184538 0.03478828 0.11993553 0.19726887 0.31965173 0.46343958 0.49793397 0.57924864 0.68789786 0.95144903 1.11523436 1.25931681 1.36958181 1.37396323 1.47642883 1.58086913 1.95779538 2.57448609 3.19187949 4.37123713 4.79231397 4 A2 0.17261832 0.46887752 0.50906913 1.00857384 1.21405241 1.26125371 1.33473301 1.99937433 2.38334832 4.84636723 5.93943566 12.07424638 12.08493594 15.22936038 15.55189779 31.88227775 E(LUMO) : 0.00271857 au (symmetry 1) - E(HOMO) : -0.53184538 au (symmetry 2) ------------------------------------------ gap : 0.53456395 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.468 0.888 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.889903537597 @ Nuclear repulsion: 12.272727272727 @ Electronic energy: -119.162630810325 @ Final gradient norm: 0.000000362342 Date and time (Linux) : Wed Jan 22 22:21:07 2020 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0001 0.9845 0.1419 -0.0472 -0.0050 -0.0385 0.0453 2 Li :s 0.0002 0.0257 -0.1214 0.2252 -0.0998 -0.0799 -0.0574 3 Li :s 0.0005 0.0223 -0.0813 0.0570 -11.2732 -13.1894 36.3857 4 Li :s 0.0009 -0.0666 0.0271 -0.0372 19.7917 26.3026 -63.2349 5 Li :s -0.0000 0.0026 -0.0013 0.0020 -2.8448 -2.9521 6.1620 6 Li :pz -0.0000 -0.0087 -0.0722 0.1487 0.0206 -0.0084 0.0282 7 Li :pz 0.0008 -0.0794 0.0950 -0.0503 -0.1588 2.0077 1.0187 8 Li :pz 0.0000 -0.0016 0.0001 -0.0245 -0.0512 1.0483 1.0448 9 Li :pz 0.0000 0.0002 0.0000 0.0020 0.4852 -1.3641 -0.7124 10 Li :dxx 0.0000 0.0001 0.0030 -0.0110 0.0350 -0.0269 -0.0847 11 Li :dyy 0.0000 0.0001 0.0030 -0.0110 0.0350 -0.0269 -0.0847 12 Li :dzz 0.0000 -0.0081 -0.0109 0.0166 -0.0358 0.3998 0.1155 13 Li :dxx -0.0002 -0.0005 0.0087 -0.0011 -0.1357 -0.2469 0.2480 14 Li :dyy -0.0002 -0.0005 0.0087 -0.0011 -0.1357 -0.2469 0.2480 15 Li :dzz -0.0000 0.0005 0.0158 0.0089 0.0288 -0.9477 -0.0033 16 Li :dxx -0.0001 0.0089 -0.0022 0.0046 -2.1418 -2.9928 6.9114 17 Li :dyy -0.0001 0.0089 -0.0022 0.0046 -2.1418 -2.9928 6.9114 18 Li :dzz -0.0001 0.0097 -0.0054 -0.0129 -2.1945 -2.8101 6.8983 19 Li :fxxz -0.0000 0.0061 -0.0091 0.0034 0.0147 -0.1149 -0.0554 20 Li :fyyz -0.0000 0.0061 -0.0091 0.0034 0.0147 -0.1149 -0.0554 21 Li :fzzz -0.0000 0.0031 -0.0138 0.0133 -0.0041 0.0087 0.0176 22 Li :fxxz -0.0001 0.0057 -0.0074 0.0063 0.0284 -0.2272 -0.1253 23 Li :fyyz -0.0001 0.0057 -0.0074 0.0063 0.0284 -0.2272 -0.1253 24 Li :fzzz -0.0000 0.0063 -0.0084 0.0031 0.0332 -0.2433 -0.1392 25 Li :g500 0.0000 0.0003 -0.0001 -0.0006 0.0073 -0.0055 -0.0135 26 Li :g500 0.0000 0.0007 -0.0001 -0.0012 0.0147 -0.0110 -0.0269 27 Li :g500 0.0000 0.0003 -0.0012 -0.0021 0.0002 0.0622 0.0016 28 Li :g500 0.0000 0.0003 -0.0001 -0.0006 0.0073 -0.0055 -0.0135 29 Li :g500 0.0000 0.0003 -0.0012 -0.0021 0.0002 0.0622 0.0016 30 Li :g500 0.0000 -0.0004 -0.0020 -0.0003 -0.0101 0.0855 0.0264 31 F :s 1.0018 -0.0022 0.0080 0.0018 -0.0008 0.0010 0.0019 32 F :s 0.0077 0.1148 -0.9388 -0.0301 0.0207 0.0387 0.0350 33 F :s 0.0003 -0.0036 0.0019 -0.0230 0.0111 -0.0162 -0.0233 34 F :s -0.0025 0.0002 -0.0002 0.0095 0.0186 0.0045 -0.0221 35 F :s -0.0047 0.0331 0.0270 -0.0389 0.1074 -1.5303 -0.6960 36 F :pz -0.0006 -0.0671 0.0411 -0.9710 0.0093 0.0365 0.0120 37 F :pz 0.0002 0.0023 -0.0038 -0.0086 0.0112 -0.0990 -0.0494 38 F :pz 0.0001 -0.0077 0.0118 0.0796 -0.0499 0.4211 0.2096 39 F :pz 0.0004 -0.0000 -0.0057 -0.0386 -0.0296 0.3937 0.2056 46 F :dxx 0.0003 -0.0021 -0.0018 -0.0150 0.0106 -0.0082 -0.0221 47 F :dyy 0.0003 -0.0021 -0.0018 -0.0150 0.0106 -0.0082 -0.0221 48 F :dzz 0.0003 0.0042 -0.0108 -0.0036 0.0125 -0.0345 -0.0276 52 F :fxxz 0.0000 0.0011 -0.0006 -0.0077 0.0048 -0.0375 -0.0187 53 F :fyyz 0.0000 0.0011 -0.0006 -0.0077 0.0048 -0.0375 -0.0187 54 F :fzzz 0.0000 -0.0004 0.0010 -0.0110 0.0042 -0.0363 -0.0181 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0524 -0.0000 0.0556 -0.0298 -0.1049 -0.0385 -0.2533 2 Li :s -0.0891 -0.0000 0.2545 0.0545 -0.0693 0.1356 -0.5247 3 Li :s -24.6512 -0.0000 61.6134 10.1757 -40.5890 -46.8022 40.2873 4 Li :s 50.4954 -0.0000-102.3923 -14.1513 87.6164 82.2011 -44.8721 5 Li :s -3.6306 -0.0000 6.5900 0.7933 -4.2974 -3.8604 2.2715 6 Li :pz -0.0059 -0.0000 -0.0537 -0.0160 -0.0736 -0.0308 0.0343 7 Li :pz 4.9945 -0.0000 1.9600 2.4228 11.5325 -0.1097 16.6971 8 Li :pz 2.1973 -0.0000 0.7685 2.5076 2.4100 -1.0872 1.6695 9 Li :pz -0.9963 0.0000 -0.2753 -0.8648 -0.6437 0.3040 -0.3962 10 Li :dxx 0.1067 0.4155 0.0227 -0.3247 0.0071 -0.3451 0.0599 11 Li :dyy 0.1067 -0.4155 0.0227 -0.3247 0.0071 -0.3451 0.0599 12 Li :dzz 0.4903 -0.0000 0.0713 1.0437 1.1546 0.1537 2.6102 13 Li :dxx -1.3848 -1.8657 -0.3691 0.9085 -2.1151 1.8630 -2.3482 14 Li :dyy -1.3848 1.8657 -0.3691 0.9085 -2.1151 1.8630 -2.3482 15 Li :dzz -0.3860 0.0000 0.6287 -2.9894 -0.7523 -1.3581 -5.7889 16 Li :dxx -5.5680 0.9163 12.0845 1.2373 -10.7969 -10.6567 5.2714 17 Li :dyy -5.5680 -0.9163 12.0845 1.2373 -10.7969 -10.6567 5.2714 18 Li :dzz -6.4229 0.0000 11.4626 2.5429 -11.4921 -9.8345 5.6386 19 Li :fxxz -0.2485 0.0134 -0.0916 -0.2534 -0.5459 0.1962 -0.4557 20 Li :fyyz -0.2485 -0.0134 -0.0916 -0.2534 -0.5459 0.1962 -0.4557 21 Li :fzzz -0.0016 -0.0000 0.0187 0.0518 0.0199 -0.0089 0.1270 22 Li :fxxz -0.5629 -0.0370 -0.2799 -0.3319 -1.3355 -0.0706 -2.0632 23 Li :fyyz -0.5629 0.0370 -0.2799 -0.3319 -1.3355 -0.0706 -2.0632 24 Li :fzzz -0.5402 0.0000 -0.2439 -0.5550 -1.2470 0.4575 -1.2123 25 Li :g500 0.0479 0.1418 0.0310 -0.0872 0.0352 -0.1528 0.0269 26 Li :g500 0.0959 0.0000 0.0620 -0.1744 0.0704 -0.3056 0.0538 27 Li :g500 0.0746 0.1425 0.0152 0.1254 0.1123 -0.0163 0.5834 28 Li :g500 0.0479 -0.1418 0.0310 -0.0872 0.0352 -0.1528 0.0269 29 Li :g500 0.0746 -0.1425 0.0152 0.1254 0.1123 -0.0163 0.5834 30 Li :g500 0.0617 -0.0000 0.0028 0.2518 0.1602 0.1324 0.6906 31 F :s -0.0060 -0.0000 -0.0021 0.0158 -0.0126 -0.0203 -0.0338 32 F :s -0.0954 -0.0000 -0.0199 -0.0385 0.0902 -0.1463 -0.0932 33 F :s 0.0607 -0.0000 0.0275 -0.2307 0.1584 0.2746 0.4580 34 F :s 0.1942 0.0000 0.1062 -0.4727 0.5758 0.7048 1.5928 35 F :s -4.6520 0.0000 -2.1724 -0.3279 -11.0989 -3.1114 -19.3015 36 F :pz 0.0317 0.0000 0.0580 -0.0953 0.0239 0.0200 -0.0726 37 F :pz -0.2100 -0.0000 -0.0634 -0.2547 -0.4327 0.2014 -0.2679 38 F :pz 0.8710 0.0000 0.2625 1.1016 1.8057 -0.8260 1.1730 39 F :pz 1.0357 -0.0000 0.4939 0.3427 2.5208 0.0561 3.6625 40 F :dxx 0.0015 0.0003 0.0009 -0.0063 0.0041 0.0077 0.0121 41 F :dyy 0.0015 -0.0003 0.0009 -0.0063 0.0041 0.0077 0.0121 42 F :dzz 0.0026 -0.0000 0.0005 -0.0063 0.0072 0.0061 0.0137 43 F :dxx 0.0061 0.0001 0.0026 -0.0171 0.0143 0.0196 0.0335 44 F :dyy 0.0061 -0.0001 0.0026 -0.0171 0.0143 0.0196 0.0335 45 F :dzz 0.0012 -0.0000 0.0009 -0.0170 0.0053 0.0226 0.0356 46 F :dxx 0.0948 0.0000 0.0424 -0.2440 0.2380 0.3065 0.5982 47 F :dyy 0.0948 -0.0000 0.0424 -0.2440 0.2380 0.3065 0.5982 48 F :dzz 0.0138 0.0000 0.0185 -0.2803 0.0816 0.3597 0.5277 52 F :fxxz -0.0753 -0.0000 -0.0227 -0.1009 -0.1558 0.0688 -0.1048 53 F :fyyz -0.0753 0.0000 -0.0227 -0.1009 -0.1558 0.0688 -0.1048 54 F :fzzz -0.0726 -0.0000 -0.0206 -0.0974 -0.1516 0.0700 -0.0982 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0685 -0.0028 0.0428 0.0030 0.0794 0.0002 0.0000 2 Li :px -0.0141 -0.1614 -0.3805 0.3551 1.5117 -0.2186 -0.0000 3 Li :px -0.0215 0.6639 2.2281 -1.2064 -2.5009 -0.1052 -0.0000 4 Li :px 0.0031 -1.3556 -1.2311 0.4786 0.8252 0.0377 -0.0000 5 Li :dxz -0.0293 0.0905 -0.2204 -0.8980 0.4699 -0.8632 0.0000 6 Li :dxz 0.0065 -0.3671 1.0197 4.0034 -2.4095 3.9341 -0.0000 7 Li :dxz -0.0210 0.1838 -0.6235 -1.7729 0.6435 -0.9780 -0.0000 8 Li :fxxx -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 -0.0837 9 Li :fxyy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 0.2510 10 Li :fxzz -0.0114 0.0165 0.0394 -0.0662 -0.0867 0.2075 0.0000 11 Li :fxxx -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 0.2641 12 Li :fxyy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 -0.7923 13 Li :fxzz -0.0024 -0.0313 -0.0723 0.1795 0.1761 -0.9153 0.0000 14 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 -0.0063 15 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 0.0190 16 Li :g500 -0.0023 0.0298 -0.0747 -0.3009 0.1685 -0.3581 -0.0000 17 F :px -0.9072 0.0534 -0.1097 0.1444 -0.1834 -0.0404 0.0000 18 F :px 0.0050 0.0125 0.0126 -0.0723 -0.0270 0.2334 -0.0000 19 F :px 0.0127 -0.0563 -0.0552 0.3065 0.1246 -0.9828 -0.0000 20 F :px -0.0336 0.0170 -0.0460 -0.1190 -0.0230 1.0936 0.0000 23 F :dxz 0.0162 0.0030 0.0090 -0.0214 -0.0244 0.0624 -0.0000 27 F :fxxx -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 0.0012 28 F :fxyy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 -0.0035 29 F :fxzz -0.0061 0.0064 0.0051 -0.0304 -0.0142 0.0864 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0526 -0.3268 0.0149 -0.1071 2 Li :px -1.4245 -0.9364 -4.1682 2.9086 3 Li :px 1.1041 -2.0361 0.2019 -0.1538 4 Li :px -0.2965 0.5493 -0.0479 0.0349 5 Li :dxz 1.8991 0.6997 -1.7618 -2.0100 6 Li :dxz -8.8826 -3.6274 3.1940 10.3371 7 Li :dxz 1.4003 0.4499 -0.7704 -0.9979 8 Li :fxxx 0.0000 -0.1588 0.1160 -0.2180 9 Li :fxyy 0.0000 -0.1588 0.1160 -0.2180 10 Li :fxzz 0.2382 -0.1954 -0.2875 0.6651 11 Li :fxxx 0.0239 0.5563 0.3193 -0.1270 12 Li :fxyy 0.0239 0.5563 0.3193 -0.1270 13 Li :fxzz -0.8838 0.1755 -0.6376 0.0610 14 Li :g500 0.6196 0.2633 -0.5229 -0.8367 15 Li :g500 0.6196 0.2633 -0.5229 -0.8367 16 Li :g500 0.6082 0.2232 -0.6516 -0.7830 17 F :px 0.2865 0.1803 -0.1469 0.3502 18 F :px 0.3846 0.0605 0.5502 -0.4037 19 F :px -1.6406 -0.2547 -2.4612 1.8775 20 F :px 1.8541 1.2131 5.6083 -3.7906 22 F :dxz 0.0009 0.0022 -0.0040 0.0294 23 F :dxz 0.0220 -0.0375 -0.1657 0.3116 26 F :fxzz 0.0053 0.0013 0.0105 -0.0064 27 F :fxxx 0.1633 0.0280 0.2487 -0.1902 28 F :fxyy 0.1633 0.0280 0.2487 -0.1902 29 F :fxzz 0.1645 0.0225 0.2455 -0.2076 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0685 -0.0028 0.0428 0.0030 0.0794 0.0002 0.0000 2 Li :py -0.0141 -0.1614 -0.3805 0.3551 1.5117 -0.2186 -0.0000 3 Li :py -0.0215 0.6639 2.2281 -1.2064 -2.5009 -0.1052 -0.0000 4 Li :py 0.0031 -1.3556 -1.2311 0.4786 0.8252 0.0377 -0.0000 5 Li :dyz -0.0293 0.0905 -0.2204 -0.8980 0.4699 -0.8632 0.0000 6 Li :dyz 0.0065 -0.3671 1.0197 4.0034 -2.4095 3.9341 -0.0000 7 Li :dyz -0.0210 0.1838 -0.6235 -1.7729 0.6435 -0.9780 0.0000 8 Li :fxxy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 0.2510 9 Li :fyyy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 -0.0837 10 Li :fyzz -0.0114 0.0165 0.0394 -0.0662 -0.0867 0.2075 -0.0000 11 Li :fxxy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 -0.7923 12 Li :fyyy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 0.2641 13 Li :fyzz -0.0024 -0.0313 -0.0723 0.1795 0.1761 -0.9153 -0.0000 14 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 0.0190 15 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 -0.0063 16 Li :g500 -0.0023 0.0298 -0.0747 -0.3009 0.1685 -0.3581 0.0000 17 F :py -0.9072 0.0534 -0.1097 0.1444 -0.1834 -0.0404 0.0000 18 F :py 0.0050 0.0125 0.0126 -0.0723 -0.0270 0.2334 0.0000 19 F :py 0.0127 -0.0563 -0.0552 0.3065 0.1246 -0.9828 -0.0000 20 F :py -0.0336 0.0170 -0.0460 -0.1190 -0.0230 1.0936 0.0000 23 F :dyz 0.0162 0.0030 0.0090 -0.0214 -0.0244 0.0624 0.0000 27 F :fxxy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 -0.0035 28 F :fyyy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 0.0012 29 F :fyzz -0.0061 0.0064 0.0051 -0.0304 -0.0142 0.0864 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0526 -0.3268 0.0149 -0.1071 2 Li :py -1.4245 -0.9364 -4.1682 2.9086 3 Li :py 1.1041 -2.0361 0.2019 -0.1538 4 Li :py -0.2965 0.5493 -0.0479 0.0349 5 Li :dyz 1.8991 0.6997 -1.7618 -2.0100 6 Li :dyz -8.8826 -3.6274 3.1940 10.3371 7 Li :dyz 1.4003 0.4499 -0.7704 -0.9979 8 Li :fxxy 0.0000 -0.1588 0.1160 -0.2180 9 Li :fyyy 0.0000 -0.1588 0.1160 -0.2180 10 Li :fyzz 0.2382 -0.1954 -0.2875 0.6651 11 Li :fxxy 0.0239 0.5563 0.3193 -0.1270 12 Li :fyyy 0.0239 0.5563 0.3193 -0.1270 13 Li :fyzz -0.8838 0.1755 -0.6376 0.0610 14 Li :g500 0.6196 0.2633 -0.5229 -0.8367 15 Li :g500 0.6196 0.2633 -0.5229 -0.8367 16 Li :g500 0.6082 0.2232 -0.6516 -0.7830 17 F :py 0.2865 0.1803 -0.1469 0.3502 18 F :py 0.3846 0.0605 0.5502 -0.4037 19 F :py -1.6406 -0.2547 -2.4612 1.8775 20 F :py 1.8541 1.2131 5.6083 -3.7906 22 F :dyz 0.0009 0.0022 -0.0040 0.0294 23 F :dyz 0.0220 -0.0375 -0.1657 0.3116 26 F :fyzz 0.0053 0.0013 0.0105 -0.0064 27 F :fxxy 0.1633 0.0280 0.2487 -0.1902 28 F :fyyy 0.1633 0.0280 0.2487 -0.1902 29 F :fyzz 0.1645 0.0225 0.2455 -0.2076 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8311 -1.7000 0.8341 -3.0780 -0.0876 -0.0000 0.1262 2 Li :dxy -3.7314 7.8564 -3.8462 11.5034 0.5987 0.0000 -0.3289 3 Li :dxy 1.8325 -1.6440 0.7499 -1.4339 -0.0732 -0.0000 0.0350 4 Li :fxyz 0.0267 0.1831 0.4010 0.0776 0.2803 -0.0000 1.5910 5 Li :fxyz -0.0741 -0.6041 -1.1491 -0.0318 -0.0968 0.0000 -1.0321 6 Li :g500 0.2835 -0.5960 0.2825 -1.0715 -0.1739 -0.2887 0.0407 7 Li :g500 0.2835 -0.5960 0.2825 -1.0715 -0.1739 0.2887 0.0407 8 Li :g500 0.2851 -0.5773 0.3277 -1.1103 0.6503 -0.0000 -0.0387 9 F :dxy 0.0005 0.0011 -0.0004 -0.0032 0.0133 -0.0000 0.0087 10 F :dxy 0.0003 -0.0010 -0.0111 -0.0043 -0.0144 -0.0000 0.0058 11 F :dxy 0.0001 -0.0092 -0.0645 -0.0080 -0.2192 0.0000 -0.0006 13 F :fxyz -0.0000 0.0081 0.0156 0.0073 0.0358 -0.0000 0.0279 Orbital 8 9 10 1 Li :dxy -0.8480 -0.4988 0.1781 2 Li :dxy 9.8792 -0.0465 0.8144 3 Li :dxy -0.9516 0.0159 -0.0672 4 Li :fxyz -0.1099 -1.0101 0.3429 5 Li :fxyz 0.0330 0.2759 -0.2231 6 Li :g500 -1.0865 0.0664 -0.1063 7 Li :g500 -1.0865 0.0664 -0.1063 8 Li :g500 -1.1360 -0.4288 -0.0786 9 F :dxy 0.0014 -0.0042 -0.0397 10 F :dxy 0.0173 0.1668 -0.0225 11 F :dxy 0.1371 1.6173 -0.0413 12 F :fxyz -0.0025 0.0012 -0.0917 13 F :fxyz 0.0013 0.0044 1.0616 14 F :g500 -0.0025 -0.0332 -0.0263 15 F :g500 -0.0025 -0.0332 -0.0263 16 F :g500 -0.0029 -0.0319 -0.0291 Total CPU time used in SIRIUS : 2.56 seconds Total wall time used in SIRIUS : 0.91 seconds Date and time (Linux) : Wed Jan 22 22:21:07 2020 Host name : nazare078.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 : -107.2598136329025493 Iter. 1: Coupled cluster CC2 energy : -107.2597132016035317 Iter. 2: Coupled cluster CC2 energy : -107.2624940566921907 Iter. 3: Coupled cluster CC2 energy : -107.2632896164021048 Iter. 4: Coupled cluster CC2 energy : -107.2631552533851078 Iter. 5: Coupled cluster CC2 energy : -107.2631427913994315 Iter. 6: Coupled cluster CC2 energy : -107.2631604940571322 Iter. 7: Coupled cluster CC2 energy : -107.2631628372601682 Iter. 8: Coupled cluster CC2 energy : -107.2631613546607952 Iter. 9: Coupled cluster CC2 energy : -107.2631613765487799 Iter. 10: Coupled cluster CC2 energy : -107.2631613416627374 Iter. 11: Coupled cluster CC2 energy : -107.2631613250128879 Iter. 12: Coupled cluster CC2 energy : -107.2631613517352207 Iter. 13: Coupled cluster CC2 energy : -107.2631613582084356 CC2 energy converged to within 0.10D-07 is -107.263161358208 Final 2-norm of the CC vector function: 6.93825384D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8899035376 Total MP2 energy: -107.2598136329 Total CC2 energy: -107.2631613582 +--------------------------------------------+ ! 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 0.2445157210 6.6536112296 2 0.3244636578 8.8291052538 3 0.3455311339 9.4023804415 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.018645637204671 @@ 1 2 -106.938697700437217 @@ 1 3 -106.917630224293859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6994 % Double Excitation Contribution : 7.3006 % ||T1||/||T2|| : 3.5634 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 | | 0.773147 | | 1 1 | 3 4 | 171 | | 0.483434 | | 1 1 | 6 4 | 174 | | -0.196643 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.055586 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.054420 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.055586 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.054420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.192561 Printed all double excitations greater than 0.054039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5619 % Double Excitation Contribution : 7.4381 % ||T1||/||T2|| : 3.5276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.842569 | | 1 1 | 4 4 | 172 | | 0.340199 | | 1 1 | 7 4 | 175 | | 0.195667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.063349 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.056951 | | 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.056698 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.054895 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.063348 | | 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.056698 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.054895 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.063348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.192418 Printed all double excitations greater than 0.054546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2325 % Double Excitation Contribution : 6.7675 % ||T1||/||T2|| : 3.7117 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 | | 0.574822 | | 2 2 | 2 1 | 226 | | -0.327531 | | 3 3 | 1 1 | 256 | | -0.574822 | | 3 3 | 2 1 | 257 | | 0.327531 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.052256 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.052256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.193114 Printed all double excitations greater than 0.052029 -------------------------- 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 0.2437593623 6.6330296635 2 0.3222586620 8.7691042668 3 0.3393081024 9.2330431399 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.019401995865636 @@ 1 2 -106.940902696202997 @@ 1 3 -106.923853255812332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1064 % Double Excitation Contribution (+/-): 1.0438 % / 1.8498 % ||T1||/||T2|| : 5.7930 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 | | 0.786174 | | 1 1 | 3 4 | 171 | | 0.494589 | | 1 1 | 6 4 | 174 | | -0.200901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007302 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009469 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.006970 | | 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | -0.007324 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.006898 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009714 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011754 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007261 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.010704 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007291 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.006955 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.008988 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024202 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.011025 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025291 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020376 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.011708 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.015067 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007395 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006836 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.008217 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007929 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.011305 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.013512 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.014946 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012352 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.009640 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.006807 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012053 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014079 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021096 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.024636 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.022114 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.024370 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024849 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028285 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.025090 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.027633 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014406 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.015789 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.006878 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.006918 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.016233 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017369 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.009857 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010539 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.010355 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011762 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.007422 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007175 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007040 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007929 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.008166 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.011978 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014893 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012349 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013822 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015131 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.017908 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014492 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.016088 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009617 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010616 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009955 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010640 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007273 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007570 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012053 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014079 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021096 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.024636 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.022114 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.024370 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024849 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028285 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.025090 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.027633 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014406 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.015789 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.006878 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.006918 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.016233 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017369 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.009857 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010539 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.010355 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011762 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.007422 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007175 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007040 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007929 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.008166 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.011978 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014893 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012349 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013822 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015131 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.017908 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014492 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.016088 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009617 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010616 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009955 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010640 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007273 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.006804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0697 % Double Excitation Contribution (+/-): 1.0808 % / 1.8496 % ||T1||/||T2|| : 5.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.845161 | | 1 1 | 4 4 | 172 | | 0.354503 | | 1 1 | 7 4 | 175 | | 0.229952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.007738 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.010115 | | 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | -0.007622 | | 1 1 1 1 | 25 2 4 3 | 193 114 | (+) 18642 | 0.007664 | | 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | 0.007489 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.010389 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.007718 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.012527 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.011727 | | 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | 0.007993 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007420 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.009067 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.027254 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.013885 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.028370 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.022397 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.015201 | | 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.015154 | | 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | 0.007527 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.007826 | | 1 1 1 1 | 25 2 4 4 | 193 170 | (-) 18698 | 0.007533 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.007359 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.012843 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.009843 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.010776 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.008694 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.013897 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.014944 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.023140 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.024969 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.025403 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.028232 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.025076 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.027434 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.028756 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.031682 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.012944 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.014271 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.009553 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.009440 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.017435 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.018746 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | 0.010493 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.011280 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.010889 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.012514 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.008618 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.008251 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | -0.007330 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.008363 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.008905 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.009850 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.007980 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.010369 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.010330 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.011250 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.010540 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.012194 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.006870 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007394 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.007383 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.013897 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.014944 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.023140 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.024969 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.025403 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.028232 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.025076 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.027434 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.028756 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.031682 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.012944 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.014271 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.009553 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.009440 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.017435 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.018746 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | 0.010493 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.011280 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.010889 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.012514 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.008618 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.008251 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | -0.007330 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.008363 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.008905 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009850 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.007980 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.010369 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.010330 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.011250 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.010540 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.012194 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.006870 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007394 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.007383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.006847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7249 % Double Excitation Contribution (+/-): 0.8847 % / 1.3904 % ||T1||/||T2|| : 6.5540 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 | | 0.553704 | | 2 2 | 2 1 | 226 | | -0.357806 | | 3 3 | 1 1 | 256 | | 0.553704 | | 3 3 | 2 1 | 257 | | -0.357806 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | (-) 25320 | 0.006190 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (+) 25326 | 0.006526 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.007521 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.006103 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.006135 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.014256 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.015645 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007517 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.008366 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.006865 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.007215 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.013784 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.014611 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.007953 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.008276 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011239 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.011887 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006660 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006962 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.007492 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.008123 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | -0.007506 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.007878 | | 2 1 2 1 | 1 30 1 4 | 225 198 | (+) 25398 | 0.006886 | | 2 1 2 1 | 1 30 1 4 | 225 198 | (-) 25398 | -0.007303 | | 3 1 3 1 | 1 8 1 3 | 256 120 | (-) 32760 | 0.006190 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (+) 32766 | 0.006526 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.007521 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.006103 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.006135 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.014256 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.015645 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007517 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.008366 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.006865 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.007215 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.013784 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.014611 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.007953 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.008276 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011239 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011887 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006660 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006962 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.007492 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.008123 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | -0.007506 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.007878 | | 3 1 3 1 | 1 30 1 4 | 256 198 | (+) 32838 | 0.006886 | | 3 1 3 1 | 1 30 1 4 | 256 198 | (-) 32838 | -0.007303 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.012593 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.018078 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.019324 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.021755 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.010995 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007311 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013378 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007883 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007820 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006572 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007698 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010054 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012474 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.007291 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008374 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.018060 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.020056 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.010921 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017602 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.015712 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017629 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016678 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017476 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018962 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.008605 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.009421 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006222 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010410 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011658 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (+) 36003 | -0.006188 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | -0.006931 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.006419 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007089 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.020056 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.010921 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017596 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011100 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006671 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.012544 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008637 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009649 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010752 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.006260 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007248 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.017602 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.015712 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011100 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006671 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.006425 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017629 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.016678 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.012544 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008637 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006382 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017476 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018962 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009649 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.010752 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.008605 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.009421 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | -0.006260 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.006222 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.010410 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011658 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007248 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (+) 32877 | -0.006188 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | 0.006931 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006419 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007089 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.012593 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.018078 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.019324 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.021755 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.010995 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.007311 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013378 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007883 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007820 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006572 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007698 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010054 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012474 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | 0.007291 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.006033 ******************************************************************************* -------------------------- 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 0.2762188701 7.5162977993 2 0.3154062500 8.5826406516 3 0.3559280514 9.6852949575 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.986942488144777 @@ 2 2 -106.947755108186414 @@ 2 3 -106.907233306816607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9874 % Double Excitation Contribution : 7.0126 % ||T1||/||T2|| : 3.6414 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 | | 0.774305 | | 1 2 | 3 1 | 127 | | 0.480398 | | 1 2 | 6 1 | 130 | | -0.193061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.056696 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.053978 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063228 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.058510 | | 2 1 1 1 | 20 15 2 4 | 51 183 | 35723 | 0.053432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192860 Printed all double excitations greater than 0.052963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6446 % Double Excitation Contribution : 7.3554 % ||T1||/||T2|| : 3.5490 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 | | 0.816824 | | 2 1 | 2 4 | 95 | | -0.453848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.055215 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.054419 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056192 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060157 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.055051 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.057114 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.060729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192504 Printed all double excitations greater than 0.054242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0123 % Double Excitation Contribution : 6.9877 % ||T1||/||T2|| : 3.6484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.838147 | | 1 2 | 4 1 | 128 | | -0.349384 | | 1 2 | 7 1 | 131 | | -0.198432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | 0.055473 | | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.064380 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.059981 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.067897 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.054753 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.059313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.192886 Printed all double excitations greater than 0.052869 ******************************************************************************* -------------------------- 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 0.2751767509 7.4879402951 2 0.3143468277 8.5538123025 3 0.3542157609 9.6387011636 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.987984607280950 @@ 2 2 -106.948814530554245 @@ 2 3 -106.908945597289318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5325 % Double Excitation Contribution (+/-): 0.7718 % / 1.6956 % ||T1||/||T2|| : 6.2871 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 | | 0.784616 | | 1 2 | 3 1 | 127 | | 0.490622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008889 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010825 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.008622 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.014659 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025409 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.026580 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.029560 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.029347 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.016876 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.009380 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.018646 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011014 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.010963 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008946 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011766 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013670 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.020496 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023744 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.021379 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.023472 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023926 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027006 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.023874 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.025833 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013632 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.014907 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (+) 35728 | 0.007058 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.007889 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.015180 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.016325 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.009110 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009723 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.009540 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.009964 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.007279 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007816 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.006422 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006650 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.007992 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.014396 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.014837 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.017833 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.016911 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.011073 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011356 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.006757 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006783 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.006308 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.007844 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.011519 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.014250 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.011777 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.013156 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.014493 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.017052 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.013636 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.014878 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009122 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010065 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009255 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009949 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006799 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006601 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.007272 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018593 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010130 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.018961 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.011074 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.009276 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.009349 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.011309 | | 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.007319 | | 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.008148 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.006727 | | 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.007029 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.006340 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.020847 | | 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.006639 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.009093 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.020433 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.017002 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.010232 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.011846 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.011640 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.012058 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010313 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.007653 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007759 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.015842 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.009518 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.010091 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.008575 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | -0.009521 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.006283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1192 % Double Excitation Contribution (+/-): 1.0145 % / 1.8662 % ||T1||/||T2|| : 5.8063 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 | | 0.827070 | | 2 1 | 2 4 | 95 | | -0.472782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007527 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007886 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010297 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007423 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009972 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012316 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007339 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.011378 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007565 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007739 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009086 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009489 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.027885 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012778 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.027537 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013925 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015240 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023448 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025657 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025076 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027254 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025961 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028404 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027812 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030404 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013842 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.015106 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.008279 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.008188 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017114 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018327 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.010326 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011064 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.010773 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012323 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008073 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007760 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007256 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008245 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013435 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.014137 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011463 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008663 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013064 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.009231 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013057 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.011933 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016170 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.014605 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015410 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.008554 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009106 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009820 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009872 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007597 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012159 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013537 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011997 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013178 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014429 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.015842 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013895 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015253 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.008393 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009022 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009148 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009783 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.021692 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013723 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.015293 | | 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.007598 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007451 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007979 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.007699 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.012172 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014324 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.016750 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.025466 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.023510 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.027396 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.024842 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.028545 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.028313 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030626 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.013982 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.015090 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.008257 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.008132 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.017493 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.018369 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.010571 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011079 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.011043 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.012342 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.008198 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.007750 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007421 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.006789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4181 % Double Excitation Contribution (+/-): 0.8185 % / 1.7634 % ||T1||/||T2|| : 6.1425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.839155 | | 1 2 | 4 1 | 128 | | -0.371368 | | 1 2 | 7 1 | 131 | | -0.220277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.033316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032137 ******************************************************************************* -------------------------- 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 0.2762188701 7.5162977993 2 0.3154062500 8.5826406516 3 0.3559280514 9.6852949575 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.986942488144763 @@ 3 2 -106.947755108186414 @@ 3 3 -106.907233306816607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9874 % Double Excitation Contribution : 7.0126 % ||T1||/||T2|| : 3.6414 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 | | 0.774305 | | 1 3 | 3 1 | 143 | | 0.480398 | | 1 3 | 6 1 | 146 | | -0.193061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 3 4 | 88 206 | 40268 | 0.053432 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.056696 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.053978 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063228 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.058510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192860 Printed all double excitations greater than 0.052963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6446 % Double Excitation Contribution : 7.3554 % ||T1||/||T2|| : 3.5490 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 | | 0.816824 | | 3 1 | 2 4 | 95 | | -0.453848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.055215 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.054419 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.055051 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057114 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060729 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.056192 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192504 Printed all double excitations greater than 0.054242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0123 % Double Excitation Contribution : 6.9877 % ||T1||/||T2|| : 3.6484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.838147 | | 1 3 | 4 1 | 144 | | -0.349384 | | 1 3 | 7 1 | 147 | | -0.198432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | 0.055473 | | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.064380 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.059981 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.067897 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.054753 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.059313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.192886 Printed all double excitations greater than 0.052869 ******************************************************************************* -------------------------- 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 0.2751767509 7.4879402951 2 0.3143468277 8.5538123025 3 0.3542157609 9.6387011636 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.987984607280950 @@ 3 2 -106.948814530554245 @@ 3 3 -106.908945597289318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5325 % Double Excitation Contribution (+/-): 0.7718 % / 1.6956 % ||T1||/||T2|| : 6.2871 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 | | 0.784616 | | 1 3 | 3 1 | 143 | | 0.490622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006727 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.006340 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.020847 | | 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.006639 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.009093 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.020433 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.017002 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.010232 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.011846 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.010091 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013670 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023744 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.023472 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027006 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.025833 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.014907 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.007889 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.016325 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009723 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.009964 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007816 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.014659 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025409 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.026580 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.029560 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.029347 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.016876 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.009380 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.006422 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.011640 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.012058 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010313 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.007653 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.007844 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.014250 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.013156 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.017052 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.014878 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010065 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009949 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.007992 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.014396 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.014837 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.017833 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.016911 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.011073 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011356 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.006757 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006783 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006799 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007759 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.008575 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.018646 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011014 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.010963 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008946 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.018961 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.011074 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008889 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010825 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.008622 | | 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.007029 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006650 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.007272 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006601 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018593 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010130 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.009276 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.015842 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.009518 | | 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.008148 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | -0.009521 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.009349 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.011309 | | 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.007319 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.006727 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.020496 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.011519 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023926 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.014493 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.023874 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.013636 | | 4 1 1 2 | 11 38 2 1 | 27 162 | (+) 76369 | -0.007058 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.009110 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013632 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009122 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.009540 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.007279 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011766 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.006308 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.021379 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.011777 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.015180 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.006283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1192 % Double Excitation Contribution (+/-): 1.0145 % / 1.8662 % ||T1||/||T2|| : 5.8063 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 | | 0.827070 | | 3 1 | 2 4 | 95 | | -0.472782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007527 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007886 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010297 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007423 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009972 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012316 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007339 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.011378 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007565 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007739 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009086 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009489 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.027885 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012778 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.027537 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014324 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016750 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025466 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023510 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027396 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024842 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028545 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.028313 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030626 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013982 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.015090 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.008257 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.008132 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017493 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018369 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.010571 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011079 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.011043 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012342 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008198 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007750 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007421 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008245 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013435 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.014137 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011463 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008663 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007597 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013537 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013178 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.015842 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015253 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009022 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009783 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013064 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.009231 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013057 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.011933 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016170 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014605 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015410 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.008554 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009106 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009820 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009872 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.021692 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013723 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.015293 | | 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.007598 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007451 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007979 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.007699 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.012172 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015240 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025657 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.027254 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028404 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030404 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.015106 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.008188 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.018327 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011064 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.012323 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.007760 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008245 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013925 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023448 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.025076 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025961 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.027812 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.013842 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.008279 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.017114 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.010326 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.010773 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.008073 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007256 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012159 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.011997 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.014429 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013895 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.008393 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.006789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4181 % Double Excitation Contribution (+/-): 0.8185 % / 1.7634 % ||T1||/||T2|| : 6.1425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.839155 | | 1 3 | 4 1 | 144 | | -0.371368 | | 1 3 | 7 1 | 147 | | -0.220277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.033316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032137 ******************************************************************************* -------------------------- 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 0.3455317909 9.4023983186 2 0.3467287675 9.4349697101 3 0.4127850721 11.2324531922 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.917629567321271 @@ 4 2 -106.916432590672400 @@ 4 3 -106.850376286139507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0055 % Double Excitation Contribution : 6.9945 % ||T1||/||T2|| : 3.6465 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 | | 0.574138 | | 2 3 | 2 1 | 97 | | -0.327120 | | 3 2 | 1 1 | 65 | | 0.574114 | | 3 2 | 2 1 | 66 | | -0.327108 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013065 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.015757 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012734 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025300 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.040401 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.042286 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043533 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.045140 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.022841 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015252 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027341 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016025 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015815 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013462 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022724 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035993 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.037505 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038279 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040011 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019619 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012863 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023967 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014165 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.014441 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011806 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014559 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022449 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.020857 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024571 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.022638 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.013569 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014575 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010770 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.032719 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.015310 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030734 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024920 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017020 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.016452 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.015239 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022722 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035995 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037508 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038281 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040011 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019620 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012863 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.023969 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015308 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.015572 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013001 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014576 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.010684 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010769 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.032716 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.015310 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.030734 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.024919 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017019 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013423 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020705 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.018444 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022453 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020009 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012020 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012845 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013066 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.015758 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012735 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014166 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.014442 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011807 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025298 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.040403 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.042289 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043535 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.045140 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.022841 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015253 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027343 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013424 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020705 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018445 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022453 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020010 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012021 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.016450 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.015238 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015308 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.015571 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013000 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.010684 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016026 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015817 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013463 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012845 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014560 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022450 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.020857 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024572 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022640 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.013570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192879 Printed all double excitations greater than 0.010579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2008 % Double Excitation Contribution : 6.7992 % ||T1||/||T2|| : 3.7024 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 | | 0.577150 | | 2 3 | 2 1 | 97 | | -0.324166 | | 3 2 | 1 1 | 65 | | -0.577115 | | 3 2 | 2 1 | 66 | | 0.324146 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013139 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015847 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012805 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.022478 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.039136 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.042035 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043392 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.045320 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.022900 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015343 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027474 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016106 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015897 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013533 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.022478 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035821 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.037564 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038420 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040337 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.019839 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.012981 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.024192 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.014315 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.014602 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.011904 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.019676 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.019761 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023665 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.022264 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.013335 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.014392 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010841 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.032935 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.015408 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030919 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.025067 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017124 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.016543 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.015324 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022482 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035823 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037566 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038422 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040340 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019840 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012982 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.024193 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015162 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.015423 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012877 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014393 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.010758 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.010840 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.032934 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.015407 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.030917 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.025065 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017123 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.012744 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.019676 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018079 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021854 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019985 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012064 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012838 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013139 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.015847 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012806 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014315 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.014603 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011905 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022482 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039138 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.042037 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043394 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.045324 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.022902 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015344 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027476 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012744 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.019678 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018081 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021855 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019986 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012064 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.016543 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.015323 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.015160 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.015422 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012876 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.010759 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016107 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015897 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013534 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012838 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.019678 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.019763 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023667 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022264 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.013335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.193081 Printed all double excitations greater than 0.010430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7708 % Double Excitation Contribution : 7.2292 % ||T1||/||T2|| : 3.5823 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 | | 0.341139 | | 2 3 | 2 1 | 97 | | 0.553223 | | 3 2 | 1 1 | 65 | | 0.341429 | | 3 2 | 2 1 | 66 | | 0.553688 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016776 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023753 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.028425 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026164 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.029644 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.013357 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017257 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014904 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020407 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.025229 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.022300 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.026290 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.011259 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015114 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.012390 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015286 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.016145 | | 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | 0.014298 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020492 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.040228 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.038612 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.042988 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.041962 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.022956 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013837 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026104 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.015222 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015028 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012646 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012453 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.013578 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.022609 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.010883 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020065 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015966 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011847 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.014893 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020390 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.025207 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022280 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.026268 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.011250 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015101 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.030042 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013740 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.028806 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.023653 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015274 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.016132 | | 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | 0.014285 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026082 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.015210 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015015 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012634 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.022629 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.010892 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020082 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.015979 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.011856 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.015035 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.012046 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.018067 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.036287 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.033924 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.038473 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.036974 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.020163 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011496 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.022990 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.013426 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.013659 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.011068 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016765 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023731 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.028400 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.026140 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.029619 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.013346 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017243 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018049 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.036261 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033900 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.038441 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.036938 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.020144 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011486 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.030064 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013752 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.028834 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.023674 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013081 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.014065 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.012380 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.015022 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.012035 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.022971 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.013415 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.013647 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.011058 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020468 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.040201 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038584 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.042953 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.041922 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.022934 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.013825 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012442 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.013566 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013073 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.014053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192635 Printed all double excitations greater than 0.010755 ******************************************************************************* -------------------------- 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 0.3435720526 9.3490711264 2 0.3464511032 9.4274140786 3 0.4114866907 11.1971224368 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.919589305632783 @@ 4 2 -106.916710255027624 @@ 4 3 -106.851674667549517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5851 % Double Excitation Contribution (+/-): 0.7225 % / 1.6924 % ||T1||/||T2|| : 6.3568 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 | | 0.576267 | | 2 3 | 2 1 | 97 | | -0.344342 | | 3 2 | 1 1 | 65 | | 0.576288 | | 3 2 | 2 1 | 66 | | -0.344357 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006538 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006803 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007889 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.006376 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010966 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019221 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020767 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021522 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022575 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.011457 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007644 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013717 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008053 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007955 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006754 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009677 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011066 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017018 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015667 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018375 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016467 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018895 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018697 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020007 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009119 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009843 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.006444 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011371 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012025 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006790 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007119 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007071 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007264 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009922 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.010333 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012243 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011857 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007102 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007671 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.015011 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.016347 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.007133 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.007651 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014354 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.015370 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011729 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012468 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007857 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008510 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.007827 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.008238 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.007209 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.007626 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009676 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017017 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018375 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018894 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020006 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009842 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.006444 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012025 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007350 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008015 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007581 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008149 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006403 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006806 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007671 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.015011 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.016346 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.007133 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007651 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014355 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015372 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011730 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012468 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007858 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008510 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008998 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006286 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009062 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008175 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011125 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009945 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010472 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006290 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006630 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006760 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006538 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006803 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007889 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.006375 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007119 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007264 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010963 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019221 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020767 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021521 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022573 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011456 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007644 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013717 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011066 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008998 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009062 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011125 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010472 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006290 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.007827 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.008238 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.007209 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.007627 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007350 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008015 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007582 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008149 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006404 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006807 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008052 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007955 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006754 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006759 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009922 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010333 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012243 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011856 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007102 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015667 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006286 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016467 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008175 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018696 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009945 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.009118 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007071 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006790 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011370 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.006216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4610 % Double Excitation Contribution (+/-): 0.7548 % / 1.7843 % ||T1||/||T2|| : 6.1956 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 | | -0.589168 | | 2 3 | 2 1 | 97 | | 0.332499 | | 3 2 | 1 1 | 65 | | 0.589203 | | 3 2 | 2 1 | 66 | | -0.332517 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006705 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006973 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008087 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.006535 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012792 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020544 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021624 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022306 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023219 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.011779 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007851 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014079 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008261 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008158 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006925 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010146 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011753 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017704 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.016457 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018992 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017226 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019445 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019469 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020494 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009429 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010033 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.006603 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011736 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012289 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.007004 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007265 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007294 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007407 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007103 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010970 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.010498 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012277 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011584 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.006970 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007462 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015429 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016803 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.007333 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007862 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.014732 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015777 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.012034 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012791 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008071 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008737 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | 0.008021 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.008442 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.007391 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.007820 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010148 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017703 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.018990 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019443 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020494 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010033 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006602 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012288 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007120 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007774 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007350 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007908 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006602 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007462 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.015431 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.016805 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.007333 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007862 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014733 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015778 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.012034 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012792 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008071 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008738 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009204 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.008907 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008363 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011059 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009978 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010080 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006576 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006500 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006705 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.006972 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.008087 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006535 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007264 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007406 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012794 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020543 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021622 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022304 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023218 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.011779 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007851 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014078 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011752 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009204 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008906 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011058 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010080 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.008021 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.008443 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.007392 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.007820 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007121 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007775 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007350 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007908 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006602 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008260 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008157 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006925 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006500 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007103 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010969 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010497 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012275 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011583 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.006970 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016455 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.017224 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008362 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019468 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009978 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009429 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007293 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.007004 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011735 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.006374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3299 % Double Excitation Contribution (+/-): 0.8373 % / 1.8328 % ||T1||/||T2|| : 6.0376 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 | | 0.367554 | | 2 3 | 2 1 | 97 | | 0.552659 | | 2 3 | 4 1 | 99 | | 0.197992 | | 3 2 | 1 1 | 65 | | 0.367677 | | 3 2 | 2 1 | 66 | | 0.552850 | | 3 2 | 4 1 | 68 | | 0.198034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007969 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014453 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015225 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014663 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015946 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007255 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009285 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006967 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.019999 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012671 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.012391 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.013506 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013632 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012601 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013088 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014140 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007398 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008134 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006957 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007622 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (+) 57196 | -0.007607 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.008024 | | 4 1 1 1 | 14 38 1 3 | 14 150 | (+) 57204 | 0.006714 | | 4 1 1 1 | 14 38 1 3 | 14 150 | (-) 57204 | -0.007118 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.011802 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017236 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.019246 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.020341 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.020892 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.011319 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006895 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012983 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.007647 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007558 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011156 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012142 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010090 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010811 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008089 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008600 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006967 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012668 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.013502 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012596 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014136 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008133 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.013759 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.014935 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.006850 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.013344 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.014309 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.011037 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.011773 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006953 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007619 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (+) 66062 | -0.007604 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.008021 | | 4 1 1 1 | 12 52 4 4 | 60 220 | (+) 66070 | 0.006712 | | 4 1 1 1 | 12 52 4 4 | 60 220 | (-) 66070 | -0.007116 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012977 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.007644 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007555 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011160 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012146 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010093 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.010815 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008091 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008602 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.007479 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010590 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015262 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.015834 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.016907 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.012697 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.018086 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017310 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.018405 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.008892 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009928 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.010829 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.011428 | | 3 1 2 1 | 20 38 1 3 | 84 150 | (+) 57274 | -0.006544 | | 3 1 2 1 | 20 38 1 3 | 84 150 | (-) 57274 | 0.006750 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | -0.006814 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.006873 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007969 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014452 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.015220 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014656 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015941 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.007253 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009283 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.019987 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010579 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015255 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016903 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.018083 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.018397 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009924 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.013762 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.014938 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006852 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.013349 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.014315 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.011042 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.011779 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.007477 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.011423 | | 2 1 3 1 | 4 52 1 4 | 99 220 | (-) 66109 | 0.006747 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.006871 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.011790 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017226 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019241 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.020337 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.020884 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.011314 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006892 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.012386 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.015831 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013626 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.012695 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013084 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017302 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.008887 | | 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | 0.006812 | | 3 2 2 2 | 20 21 1 1 | 84 245 | (+) 69244 | 0.006542 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007396 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.010824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.006536 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 : -107.2631613582084356 Iter. 1: Coupled cluster CCSD energy : -107.2566795276810296 Iter. 2: Coupled cluster CCSD energy : -107.2601680996793476 Iter. 3: Coupled cluster CCSD energy : -107.2617234853664314 Iter. 4: Coupled cluster CCSD energy : -107.2616162265486963 Iter. 5: Coupled cluster CCSD energy : -107.2615822646308885 Iter. 6: Coupled cluster CCSD energy : -107.2615748772116859 Iter. 7: Coupled cluster CCSD energy : -107.2615696766764728 Iter. 8: Coupled cluster CCSD energy : -107.2615675469325254 Iter. 9: Coupled cluster CCSD energy : -107.2615680830631533 Iter. 10: Coupled cluster CCSD energy : -107.2615680577492014 Iter. 11: Coupled cluster CCSD energy : -107.2615681178673839 Iter. 12: Coupled cluster CCSD energy : -107.2615681595040940 Iter. 13: Coupled cluster CCSD energy : -107.2615681502011284 CCSD energy converged to within 0.10D-07 is -107.261568150201 Final 2-norm of the CC vector function: 6.87572036D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8899035376 Total RSTAR energy: -107.2631613582 Total CCSD energy: -107.2615681502 +--------------------------------------------+ ! 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 0.2826778246 7.6920548939 2 0.3651423319 9.9360282858 3 0.3727677782 10.1435272331 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.978890325562674 @@ 1 2 -106.896425818259914 @@ 1 3 -106.888800372022573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5266 % Double Excitation Contribution : 4.4734 % ||T1||/||T2|| : 4.6211 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 | | 0.755575 | | 1 1 | 3 4 | 171 | | 0.504625 | | 1 1 | 6 4 | 174 | | -0.214871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 18 1 4 3 | 186 113 | 17318 | -0.009058 | | 1 1 1 1 | 24 1 4 3 | 192 113 | 18449 | -0.008808 | | 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | 0.010101 | | 1 1 1 1 | 30 1 4 3 | 198 113 | 19616 | -0.010937 | | 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | 0.009568 | | 1 1 1 1 | 1 7 4 3 | 169 119 | 14315 | 0.010891 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015410 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.010389 | | 1 1 1 1 | 1 13 4 3 | 169 125 | 14321 | -0.010710 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.019044 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.012861 | | 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.009700 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.017821 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.011736 | | 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.009734 | | 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | 0.012418 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.009383 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.008786 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.031001 | | 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | 0.015434 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.036838 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.032034 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.019999 | | 1 1 1 1 | 22 1 4 4 | 190 169 | 18124 | -0.024271 | | 1 1 1 1 | 23 1 4 4 | 191 169 | 18314 | -0.012209 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.012265 | | 1 1 1 1 | 25 1 4 4 | 193 169 | 18697 | -0.013713 | | 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | 0.010087 | | 1 1 1 1 | 28 1 4 4 | 196 169 | 19279 | 0.013984 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | 0.019977 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.008653 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.008812 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.020032 | | 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | 0.009522 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.024180 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.021376 | | 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.012190 | | 1 1 1 1 | 22 3 4 4 | 190 171 | 18126 | -0.016874 | | 1 1 1 1 | 23 3 4 4 | 191 171 | 18316 | -0.008468 | | 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.010147 | | 1 1 1 1 | 28 3 4 4 | 196 171 | 19281 | 0.010205 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.012928 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.009366 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.009075 | | 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.010319 | | 2 1 2 1 | 17 1 1 3 | 241 113 | 29033 | 0.009824 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.014783 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.027518 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.029660 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.035777 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.039647 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.023244 | | 2 1 2 1 | 9 1 1 4 | 233 169 | 27197 | 0.009874 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.027687 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.017274 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.019796 | | 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.011263 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | 0.013933 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.009526 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.009724 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.018541 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.019107 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.024774 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.025689 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.016870 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.018566 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.011614 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.013360 | | 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.009436 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.011777 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.010121 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.008942 | | 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.010319 | | 3 1 3 1 | 17 1 1 3 | 272 113 | 36969 | 0.009824 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.014783 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.027518 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.029660 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.035777 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.039647 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.023244 | | 3 1 3 1 | 9 1 1 4 | 264 169 | 34885 | 0.009874 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.027687 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.017274 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.019796 | | 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.011263 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | 0.013933 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.009526 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.009724 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.018541 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.019107 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.024774 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.025689 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.016870 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.018566 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.011614 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.013360 | | 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.009436 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.011777 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.010121 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.008942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.008460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6068 % Double Excitation Contribution : 4.3932 % ||T1||/||T2|| : 4.6650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.806368 | | 1 1 | 4 4 | 172 | | 0.375069 | | 1 1 | 7 4 | 175 | | 0.242787 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.044051 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.044051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5871 % Double Excitation Contribution : 4.4129 % ||T1||/||T2|| : 4.6541 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 | | 0.540731 | | 2 2 | 2 1 | 226 | | -0.371705 | | 3 3 | 1 1 | 256 | | -0.540731 | | 3 3 | 2 1 | 257 | | 0.371705 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.010228 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012588 | | 2 1 2 1 | 2 14 1 3 | 226 126 | 25551 | -0.008595 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.010158 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.018116 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.011329 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.009603 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.020081 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | 0.012993 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.017262 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.011424 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.012347 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.011710 | | 2 1 2 1 | 2 22 1 4 | 226 190 | 25615 | 0.008458 | | 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.011543 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.010228 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012588 | | 3 1 3 1 | 2 14 1 3 | 257 126 | 33022 | 0.008595 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.010158 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.018116 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.011329 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.009603 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.020081 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | -0.012993 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.017262 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011424 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.012347 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | 0.011710 | | 3 1 3 1 | 2 22 1 4 | 257 190 | 33086 | -0.008458 | | 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | -0.011543 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.013302 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.033451 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.030896 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.034312 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.036530 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.020233 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.012044 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.024842 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.015000 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015001 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012625 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.017210 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.024687 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.029096 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.025202 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.016177 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.017246 | | 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.010289 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010187 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.014109 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.012103 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.009191 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.009343 | | 2 2 2 2 | 8 4 1 1 | 232 228 | 27024 | 0.008934 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.012114 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.018972 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.021756 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.027413 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.014353 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.009291 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.018696 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.011371 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.011708 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.009591 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.012114 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.009378 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.012539 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.017385 | | 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.010355 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012621 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.018972 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.009378 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.021756 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.012539 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.027413 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.017385 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.014353 | | 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.010355 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.009291 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.018696 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.012621 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.011371 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011708 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.009591 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.013302 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.033451 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.030896 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.034312 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.036530 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.020233 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.012044 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.024842 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.015000 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015001 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012625 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.017210 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.024687 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.029096 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.025202 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.016177 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.017246 | | 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.010289 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010187 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.014109 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.012103 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.009191 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.009343 | | 3 3 3 3 | 8 4 1 1 | 263 259 | 34712 | -0.008934 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | 0.010036 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010111 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010111 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.010036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.195537 Printed all double excitations greater than 0.008403 -------------------------- 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 0.2805809749 7.6349967112 2 0.3597134932 9.7883020678 3 0.3633545400 9.8873799931 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.980987175257169 @@ 1 2 -106.901854657043245 @@ 1 3 -106.898213610175574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3972 % Double Excitation Contribution (+/-): 0.4790 % / 1.1238 % ||T1||/||T2|| : 7.8353 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 | | 0.758221 | | 1 1 | 3 4 | 171 | | 0.512028 | | 1 1 | 6 4 | 174 | | -0.217081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006541 | | 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | -0.005271 | | 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | 0.005356 | | 1 1 1 1 | 28 1 4 3 | 196 113 | (-) 19223 | 0.005079 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.005504 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.005188 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007615 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.005132 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.005308 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009501 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.006459 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008908 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.005918 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.006214 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.005840 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.014588 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.008073 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.018192 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015934 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.010074 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012104 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.006106 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006153 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.006822 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007041 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.010026 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.009360 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.005138 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.011967 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010647 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.006234 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008463 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.005205 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.006568 | | 2 1 2 1 | 16 1 1 3 | 240 113 | (-) 28793 | 0.005180 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.006067 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007556 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011274 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.014053 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.012453 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.014953 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.014773 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.018164 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.016259 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.019948 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.009697 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011740 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.011450 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013921 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007095 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.008684 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007579 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009948 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005230 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005658 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005215 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007000 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.005169 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.005072 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.007304 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.009655 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.007879 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.009769 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.010051 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.012785 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.010418 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.013094 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.007122 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.008631 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007701 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009448 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.005909 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | -0.005169 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006794 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.005982 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005131 | | 3 1 3 1 | 16 1 1 3 | 271 113 | (-) 36698 | 0.005180 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.006067 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007556 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011274 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.014053 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.012453 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.014953 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.014773 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.018164 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.016259 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.019948 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.009697 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011740 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.011450 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013921 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007095 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.008684 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007579 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009948 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005230 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005658 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005215 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007000 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.005169 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.005072 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.007304 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.009655 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.007879 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.009769 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.010051 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.012785 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.010418 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.013094 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.007122 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.008631 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007701 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009448 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.005909 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | -0.005169 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006794 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.005982 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.005064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5637 % Double Excitation Contribution (+/-): 0.4897 % / 0.9466 % ||T1||/||T2|| : 8.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.642039 | | 1 1 | 4 4 | 172 | | 0.307427 | | 1 1 | 7 4 | 175 | | 0.242104 | | 2 2 | 1 1 | 225 | | -0.295301 | | 2 2 | 2 1 | 226 | | 0.232567 | | 3 3 | 1 1 | 256 | | -0.295301 | | 3 3 | 2 1 | 257 | | 0.232567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.005459 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.006233 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.004942 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.007820 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.007734 | | 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | 0.005425 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.012218 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.007462 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.015866 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.013671 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.009957 | | 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.009500 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.005766 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.004920 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.009018 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.005726 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.007345 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.006358 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.005075 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.004886 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.006488 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.004806 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.010343 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.010017 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011468 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.012637 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.011808 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.013303 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.014666 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.017436 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.006653 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.008053 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.005030 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.005586 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.009598 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.011570 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | 0.005895 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.007174 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.006189 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.008148 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.004879 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.005210 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.005744 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.005526 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.006075 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.005712 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.006978 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.006312 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.008253 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.005541 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.005737 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.005914 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (+) 25826 | -0.005112 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | -0.005611 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.006107 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.005109 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.006488 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.004806 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.010343 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.010017 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011468 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.012637 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.011808 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.013303 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.014666 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.017436 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.006653 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.008053 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.005030 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.005586 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.009598 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.011570 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | 0.005895 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.007174 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.006189 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.008148 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.004879 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.005210 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.005744 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.005526 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.006075 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.005712 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.006978 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.006312 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.008253 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.005541 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.005737 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.005914 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (+) 33328 | -0.005112 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | -0.005611 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.006107 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.005109 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.005953 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.007219 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.009260 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.005076 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.006602 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.006598 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.005039 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.005167 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.006632 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.006138 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.004797 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.006516 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.005678 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.006769 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.007270 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.005030 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.006632 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.007442 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.005545 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.006389 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.005318 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.005113 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.006138 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.004797 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.005545 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.006516 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.005678 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.006389 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.006769 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.007270 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.005318 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.005113 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.005030 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.005953 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.007219 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.009260 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.005076 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.006602 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.006598 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.005039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.004794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6001 % Double Excitation Contribution (+/-): 0.4434 % / 0.9565 % ||T1||/||T2|| : 8.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.476657 | | 1 1 | 4 4 | 172 | | 0.238680 | | 2 2 | 1 1 | 225 | | 0.405034 | | 2 2 | 2 1 | 226 | | -0.321116 | | 3 3 | 1 1 | 256 | | 0.405034 | | 3 3 | 2 1 | 257 | | -0.321116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.005871 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.005740 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.009199 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.005592 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.011828 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.010207 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.007440 | | 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.007064 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.006781 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.005676 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.004959 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.006603 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.005786 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.009573 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.007603 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.010602 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.007963 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.010599 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.010689 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.013321 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.006052 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.007040 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.008648 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.005331 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.006033 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.004921 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.005035 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.005051 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.006491 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.004954 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.008158 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007182 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.005693 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.005082 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.006579 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007679 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.004859 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.005807 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.005539 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.006461 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.004903 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.006603 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.005786 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.009573 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.007603 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.010602 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.007963 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.010599 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.010689 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.013321 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.006052 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.007040 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.008648 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.005331 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.006033 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.004921 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.005035 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.005051 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.006491 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.004954 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008158 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007182 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.005693 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.005082 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.006579 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.007679 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.004859 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.005807 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.005539 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.006461 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.004903 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005126 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.008454 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009906 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.012815 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.006959 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009097 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.005559 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.005612 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.004794 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006324 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.009349 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.005526 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007043 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.007074 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.009098 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.008187 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.006805 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008910 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.007800 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.009169 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.010054 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.004833 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.005271 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.005867 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.006927 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.009098 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.010248 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007246 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008757 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.004996 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.007156 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.007233 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.005332 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008187 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.006805 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.007246 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.004822 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.008910 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.007800 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.008757 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.004996 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006121 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.009169 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.010054 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.007156 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.007233 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.004833 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.005271 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.005867 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.006927 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.005332 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005126 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.008454 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.009906 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.012815 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.006959 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009097 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005559 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.005612 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.004794 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006324 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.009349 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | 0.005526 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.004733 ******************************************************************************* -------------------------- 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 0.3046203643 8.2891417707 2 0.3529895387 9.6053339591 3 0.3862593005 10.5106502305 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.956947785916071 @@ 2 2 -106.908578611519985 @@ 2 3 -106.875308849703686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4171 % Double Excitation Contribution : 4.5829 % ||T1||/||T2|| : 4.5629 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 | | 0.761491 | | 1 2 | 3 1 | 127 | | 0.498758 | | 1 2 | 6 1 | 130 | | -0.207330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.046227 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.049553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6063 % Double Excitation Contribution : 4.3937 % ||T1||/||T2|| : 4.6648 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 | | 0.761321 | | 2 1 | 2 4 | 95 | | -0.526856 | | 2 1 | 3 4 | 96 | | 0.217033 | | 2 1 | 4 4 | 97 | | -0.206316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 36 3 2 | 82 92 | 17918 | -0.008819 | | 2 1 1 1 | 26 36 3 2 | 88 92 | 17924 | -0.008928 | | 2 1 1 1 | 30 36 3 2 | 92 92 | 17928 | 0.010457 | | 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | -0.010786 | | 2 1 1 1 | 27 25 2 3 | 58 137 | 26714 | 0.009318 | | 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | 0.010967 | | 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.015210 | | 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.011286 | | 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.018759 | | 2 1 1 1 | 7 25 3 3 | 69 137 | 26725 | -0.009563 | | 2 1 1 1 | 16 25 3 3 | 78 137 | 26734 | -0.018030 | | 2 1 1 1 | 17 25 3 3 | 79 137 | 26735 | 0.009014 | | 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.012585 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.009100 | | 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.011293 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.031486 | | 2 1 1 1 | 27 25 4 3 | 120 137 | 26776 | 0.017015 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.037474 | | 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.014987 | | 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.027137 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.030701 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.034197 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.040739 | | 2 1 1 1 | 9 26 1 3 | 9 138 | 26861 | -0.021068 | | 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.011342 | | 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.027393 | | 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.017014 | | 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.019440 | | 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.011604 | | 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.013609 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.020296 | | 2 1 1 1 | 14 27 1 3 | 14 139 | 27062 | -0.010818 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.024844 | | 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.021558 | | 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | -0.013383 | | 2 1 1 1 | 26 27 1 3 | 26 139 | 27074 | 0.016591 | | 2 1 1 1 | 29 27 1 3 | 29 139 | 27077 | 0.009515 | | 2 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.009688 | | 2 1 1 1 | 3 27 2 3 | 34 139 | 27082 | -0.013163 | | 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.014105 | | 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.022269 | | 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.021811 | | 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.026772 | | 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.027856 | | 2 1 1 1 | 6 27 3 3 | 68 139 | 27116 | 0.016987 | | 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.019271 | | 2 1 1 1 | 11 27 3 3 | 73 139 | 27121 | 0.011934 | | 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.013648 | | 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.009419 | | 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.010231 | | 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.019111 | | 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.020175 | | 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.024790 | | 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.026792 | | 2 1 1 1 | 6 27 4 3 | 99 139 | 27147 | 0.016087 | | 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.018639 | | 2 1 1 1 | 11 27 4 3 | 104 139 | 27152 | 0.011593 | | 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.013318 | | 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.009288 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.009199 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.010510 | | 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.008444 | | 2 1 1 1 | 1 30 1 3 | 1 142 | 27637 | 0.008450 | | 2 1 1 1 | 14 30 2 3 | 45 142 | 27681 | 0.008922 | | 2 1 1 1 | 15 30 2 3 | 46 142 | 27682 | -0.011239 | | 2 1 1 1 | 16 30 2 3 | 47 142 | 27683 | 0.008445 | | 2 1 1 1 | 17 30 2 3 | 48 142 | 27684 | -0.012408 | | 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.009580 | | 2 1 1 1 | 21 30 2 3 | 52 142 | 27688 | 0.008679 | | 2 1 1 1 | 17 30 3 3 | 79 142 | 27715 | -0.010120 | | 2 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.008670 | | 1 1 2 1 | 12 36 1 2 | 136 92 | 17972 | 0.010535 | | 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.009690 | | 1 1 2 1 | 43 36 1 2 | 167 92 | 18003 | 0.010527 | | 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | 0.009673 | | 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.032018 | | 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | 0.021820 | | 1 1 2 1 | 8 25 1 3 | 132 137 | 26788 | -0.023224 | | 1 1 2 1 | 9 25 1 3 | 133 137 | 26789 | -0.011730 | | 1 1 2 1 | 10 25 1 3 | 134 137 | 26790 | -0.012969 | | 1 1 2 1 | 11 25 1 3 | 135 137 | 26791 | -0.012215 | | 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009373 | | 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.012679 | | 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.020423 | | 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | -0.017069 | | 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | 0.028888 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.031739 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.035284 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.041505 | | 1 1 2 1 | 50 25 1 3 | 174 137 | 26830 | -0.021503 | | 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | 0.011316 | | 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | -0.027770 | | 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | -0.017229 | | 1 1 2 1 | 28 26 1 3 | 152 138 | 27004 | 0.010469 | | 1 1 2 1 | 34 26 1 3 | 158 138 | 27010 | -0.012910 | | 1 1 2 1 | 44 26 1 3 | 168 138 | 27020 | 0.012004 | | 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | 0.010121 | | 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | -0.010335 | | 1 1 2 1 | 30 28 1 3 | 154 140 | 27398 | 0.009907 | | 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | -0.012591 | | 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | -0.019675 | | 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | -0.011662 | | 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | 0.013700 | | 4 1 3 1 | 4 28 1 3 | 184 140 | 27428 | -0.008492 | | 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | -0.011320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.008384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6019 % Double Excitation Contribution : 4.3981 % ||T1||/||T2|| : 4.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.811851 | | 1 2 | 4 1 | 128 | | -0.382141 | | 1 2 | 7 1 | 131 | | -0.238442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.042030 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.044029 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.054466 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.042827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041943 ******************************************************************************* -------------------------- 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 0.3011271910 8.1940876916 2 0.3507406149 9.5441376306 3 0.3834522099 10.4342654095 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.960440959155719 @@ 2 2 -106.910827535281243 @@ 2 3 -106.878115940310835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5222 % Double Excitation Contribution (+/-): 0.3681 % / 1.1097 % ||T1||/||T2|| : 8.1650 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 | | 0.757766 | | 1 2 | 3 1 | 127 | | 0.505583 | | 1 2 | 6 1 | 130 | | -0.212578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004998 | | 2 1 1 1 | 30 48 4 3 | 123 160 | (-) 31287 | 0.004899 | | 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | -0.004994 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.007239 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.008998 | | 2 1 1 1 | 22 14 4 4 | 115 182 | (-) 35591 | 0.005169 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007105 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.008801 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.016393 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.018191 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.021695 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.024148 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.014556 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007711 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.017322 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.010580 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.010689 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008618 | | 2 1 1 1 | 3 15 2 4 | 34 183 | (-) 35706 | -0.005947 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.006166 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.007628 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.011437 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.014135 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.012442 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.014922 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.014862 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.018153 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.015901 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.019248 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.009595 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.011650 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.005767 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.010978 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.013458 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.006679 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.008197 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.007049 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.008472 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.005227 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.006509 | | 2 1 1 1 | 3 15 3 4 | 65 183 | (-) 35737 | -0.005040 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.005023 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.006275 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006058 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.005636 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.010677 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.011679 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.014544 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.015604 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.010237 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011533 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007075 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007186 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.005502 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.005056 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.007327 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.009598 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.007755 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.009623 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.010016 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.012650 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.010036 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.012462 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.007012 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.008514 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007308 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009047 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.005531 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | 0.005744 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.005166 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006169 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006041 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.004963 | | 2 1 1 1 | 22 22 3 4 | 84 190 | (-) 37128 | -0.004867 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.005995 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.009957 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.006092 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.011693 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.007494 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.006525 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.006141 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007769 | | 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.005527 | | 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.005647 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007056 | | 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.006106 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.012080 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.006119 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.013809 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.012191 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.007740 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.008865 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.005227 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.007604 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.008946 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.008076 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.006269 | | 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | -0.005003 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.005368 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.010291 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.006757 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.007863 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.005144 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | -0.006485 | | 2 2 1 2 | 9 11 1 1 | 9 235 | (-) 45873 | 0.004883 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007056 | | 1 3 2 3 | 37 23 1 1 | 161 278 | (-) 54453 | -0.004883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.004863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4742 % Double Excitation Contribution (+/-): 0.4414 % / 1.0844 % ||T1||/||T2|| : 8.0337 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 | | 0.756922 | | 2 1 | 2 4 | 95 | | -0.543366 | | 2 1 | 3 4 | 96 | | 0.230410 | | 2 1 | 4 4 | 97 | | -0.223832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | -0.005145 | | 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005337 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.005451 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005072 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007566 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.005605 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006483 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009326 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008958 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.005066 | | 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.005116 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006253 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005587 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015634 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.008454 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018633 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.006487 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007476 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011665 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013536 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.013160 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.015292 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.014462 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017053 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016943 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020277 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.008687 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.010509 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.005235 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.005627 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011333 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013635 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.006971 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008467 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007379 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009674 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005451 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005764 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005006 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006769 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010578 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.005504 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012854 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011158 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.006921 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008539 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.005009 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.006870 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009074 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.005916 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.010129 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.007830 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012845 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.011155 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013975 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.006563 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.008455 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.008142 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009755 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.005123 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006052 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005499 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006932 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005325 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008454 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009939 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.008833 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.010472 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.010930 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012873 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011429 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013881 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.007074 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.008346 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008015 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009652 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.004958 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006000 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005286 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006890 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005557 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005415 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005600 | | 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005234 | | 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | -0.005234 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015951 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.010857 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011560 | | 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005847 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.006471 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006097 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.006329 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010187 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.006696 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.007185 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.013113 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.011532 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.015210 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.012968 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.017025 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.016835 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.020423 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.008481 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.010526 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.005157 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.005585 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.011420 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.013700 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007065 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.008508 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.005404 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006659 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.006187 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.006234 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007507 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009723 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005502 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005760 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005105 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006778 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.004980 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.006083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.004941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5392 % Double Excitation Contribution (+/-): 0.3680 % / 1.0928 % ||T1||/||T2|| : 8.2130 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 | | -0.217214 | | 1 2 | 2 1 | 126 | | 0.794560 | | 1 2 | 4 1 | 128 | | -0.403065 | | 1 2 | 7 1 | 131 | | -0.260193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.026058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024173 ******************************************************************************* -------------------------- 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 0.3046203643 8.2891417707 2 0.3529895387 9.6053339591 3 0.3862593005 10.5106502305 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.956947785916086 @@ 3 2 -106.908578611519999 @@ 3 3 -106.875308849703700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4171 % Double Excitation Contribution : 4.5829 % ||T1||/||T2|| : 4.5629 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 | | 0.761491 | | 1 3 | 3 1 | 143 | | 0.498758 | | 1 3 | 6 1 | 146 | | -0.207330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.046227 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.049553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6063 % Double Excitation Contribution : 4.3937 % ||T1||/||T2|| : 4.6648 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 | | 0.761321 | | 3 1 | 2 4 | 95 | | -0.526856 | | 3 1 | 3 4 | 96 | | 0.217033 | | 3 1 | 4 4 | 97 | | -0.206316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 36 3 2 | 82 92 | 17918 | -0.008819 | | 3 1 1 1 | 26 36 3 2 | 88 92 | 17924 | -0.008928 | | 3 1 1 1 | 30 36 3 2 | 92 92 | 17928 | 0.010457 | | 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | -0.010786 | | 3 1 1 1 | 27 25 2 3 | 58 137 | 26714 | 0.009318 | | 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | 0.010967 | | 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.015210 | | 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.011286 | | 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.018759 | | 3 1 1 1 | 7 25 3 3 | 69 137 | 26725 | -0.009563 | | 3 1 1 1 | 16 25 3 3 | 78 137 | 26734 | -0.018030 | | 3 1 1 1 | 17 25 3 3 | 79 137 | 26735 | 0.009014 | | 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.012585 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.009100 | | 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.011293 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.031486 | | 3 1 1 1 | 27 25 4 3 | 120 137 | 26776 | 0.017015 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.037474 | | 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.017069 | | 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.028888 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.031739 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.035284 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.041505 | | 3 1 1 1 | 9 26 1 3 | 9 138 | 26861 | -0.021503 | | 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.011316 | | 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.027770 | | 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.017229 | | 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.019675 | | 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.011662 | | 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.013700 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.020296 | | 3 1 1 1 | 14 27 1 3 | 14 139 | 27062 | -0.010818 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.024844 | | 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.021558 | | 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | -0.013383 | | 3 1 1 1 | 26 27 1 3 | 26 139 | 27074 | 0.016591 | | 3 1 1 1 | 29 27 1 3 | 29 139 | 27077 | 0.009515 | | 3 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.009688 | | 3 1 1 1 | 3 27 2 3 | 34 139 | 27082 | -0.013163 | | 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.010231 | | 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.019111 | | 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.020175 | | 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.024790 | | 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.026792 | | 3 1 1 1 | 6 27 3 3 | 68 139 | 27116 | 0.016087 | | 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.018639 | | 3 1 1 1 | 11 27 3 3 | 73 139 | 27121 | 0.011593 | | 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.013318 | | 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.009288 | | 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.014105 | | 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.022269 | | 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.021811 | | 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.026772 | | 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.027856 | | 3 1 1 1 | 6 27 4 3 | 99 139 | 27147 | 0.016987 | | 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.019271 | | 3 1 1 1 | 11 27 4 3 | 104 139 | 27152 | 0.011934 | | 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.013648 | | 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.009419 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.009199 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.010510 | | 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.008444 | | 3 1 1 1 | 1 30 1 3 | 1 142 | 27637 | 0.008450 | | 3 1 1 1 | 17 30 2 3 | 48 142 | 27684 | -0.010120 | | 3 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.008670 | | 3 1 1 1 | 14 30 3 3 | 76 142 | 27712 | 0.008922 | | 3 1 1 1 | 15 30 3 3 | 77 142 | 27713 | -0.011239 | | 3 1 1 1 | 16 30 3 3 | 78 142 | 27714 | 0.008445 | | 3 1 1 1 | 17 30 3 3 | 79 142 | 27715 | -0.012408 | | 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.009580 | | 3 1 1 1 | 21 30 3 3 | 83 142 | 27719 | 0.008679 | | 4 1 2 1 | 12 36 1 2 | 136 92 | 17972 | 0.010527 | | 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.009673 | | 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.032018 | | 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | 0.021820 | | 4 1 2 1 | 8 25 1 3 | 132 137 | 26788 | -0.023224 | | 4 1 2 1 | 9 25 1 3 | 133 137 | 26789 | -0.011730 | | 4 1 2 1 | 10 25 1 3 | 134 137 | 26790 | -0.012969 | | 4 1 2 1 | 11 25 1 3 | 135 137 | 26791 | -0.012215 | | 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009373 | | 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.012679 | | 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.020423 | | 1 1 3 1 | 27 36 1 2 | 167 92 | 18003 | 0.010535 | | 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | 0.009690 | | 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | -0.014987 | | 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | 0.027137 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.030701 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.034197 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.040739 | | 1 1 3 1 | 34 25 1 3 | 174 137 | 26830 | -0.021068 | | 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | 0.011342 | | 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | -0.027393 | | 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | -0.017014 | | 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | -0.019440 | | 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | -0.011604 | | 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | 0.013609 | | 1 1 3 1 | 12 26 1 3 | 152 138 | 27004 | 0.010469 | | 1 1 3 1 | 18 26 1 3 | 158 138 | 27010 | -0.012910 | | 1 1 3 1 | 28 26 1 3 | 168 138 | 27020 | 0.012004 | | 1 1 3 1 | 13 28 1 3 | 153 140 | 27397 | -0.008492 | | 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | -0.011320 | | 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | 0.010121 | | 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | -0.010335 | | 1 1 3 1 | 45 28 1 3 | 185 140 | 27429 | 0.009907 | | 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | -0.012591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.008384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6019 % Double Excitation Contribution : 4.3981 % ||T1||/||T2|| : 4.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.811851 | | 1 3 | 4 1 | 144 | | -0.382141 | | 1 3 | 7 1 | 147 | | -0.238442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.042030 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.044029 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.054466 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.042827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041943 ******************************************************************************* -------------------------- 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 0.3011271910 8.1940876916 2 0.3507406149 9.5441376306 3 0.3834522099 10.4342654095 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.960440959155719 @@ 3 2 -106.910827535281243 @@ 3 3 -106.878115940310835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5222 % Double Excitation Contribution (+/-): 0.3681 % / 1.1097 % ||T1||/||T2|| : 8.1650 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 | | 0.757766 | | 1 3 | 3 1 | 143 | | 0.505583 | | 1 3 | 6 1 | 146 | | -0.212578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004998 | | 3 1 1 1 | 30 48 4 3 | 123 160 | (-) 31287 | 0.004899 | | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007056 | | 3 1 1 1 | 21 29 1 4 | 21 197 | (-) 38437 | -0.004883 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.012080 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.006119 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.013809 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.012191 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.007740 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.008865 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.007863 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.007628 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.014135 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.014922 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.018153 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.019248 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.011650 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.005767 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.013458 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.008197 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.008472 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.006509 | | 3 1 1 1 | 9 38 4 4 | 102 206 | (-) 40282 | -0.005040 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.008801 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.016393 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.018191 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.021695 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.024148 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.014556 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007711 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.005023 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.006275 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.007604 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.008946 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.008076 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.006269 | | 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | -0.005003 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.005056 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.009598 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.009623 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.012650 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.012462 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.008514 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009047 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.005531 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | 0.005744 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.005636 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.010677 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.011679 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.014544 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.015604 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.010237 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011533 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007075 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007186 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.005502 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.005368 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.005144 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.017322 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.010580 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.010689 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008618 | | 4 1 2 1 | 9 38 1 4 | 133 206 | (-) 40313 | -0.005947 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.011693 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.007494 | | 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | -0.004994 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.007239 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.008998 | | 1 1 3 1 | 43 37 1 4 | 183 205 | (-) 40167 | 0.005169 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007105 | | 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.006106 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.005227 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006058 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.005166 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.005995 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006169 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006041 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.004963 | | 1 1 3 1 | 43 45 1 4 | 183 213 | (-) 41735 | -0.004867 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.009957 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.006092 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.006525 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.010291 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.006757 | | 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.005647 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | -0.006485 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.006141 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.007769 | | 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.005527 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007056 | | 3 3 1 3 | 15 3 3 1 | 77 258 | (-) 50449 | -0.004883 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.011437 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.007327 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.014862 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.010016 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.015901 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.010036 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.006679 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.009595 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.007012 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.007049 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.005227 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.006166 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.012442 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.007755 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.010978 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.004863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4742 % Double Excitation Contribution (+/-): 0.4414 % / 1.0844 % ||T1||/||T2|| : 8.0337 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 | | 0.756922 | | 3 1 | 2 4 | 95 | | -0.543366 | | 3 1 | 3 4 | 96 | | 0.230410 | | 3 1 | 4 4 | 97 | | -0.223832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | -0.005145 | | 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005337 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.005451 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005072 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007566 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.005605 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006483 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009326 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008958 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.005066 | | 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.005116 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006253 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005587 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015634 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.008454 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018633 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006696 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007185 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013113 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.011532 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.015210 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.012968 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017025 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016835 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020423 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.008481 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.010526 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.005157 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.005585 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011420 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013700 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007065 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008508 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007507 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009723 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005502 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005760 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005105 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006778 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010578 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.005504 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012854 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011158 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.006921 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008539 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.005009 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.006870 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005325 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009939 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.010472 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012873 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013881 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.008346 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009652 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006000 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006890 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009074 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.005916 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.010129 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007830 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012845 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011155 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013975 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.006563 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.008455 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008142 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009755 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005123 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006052 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005499 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006932 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005557 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005600 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005415 | | 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005234 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015951 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.010857 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011560 | | 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005847 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.006471 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006097 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.006329 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010187 | | 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | -0.005234 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007476 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013536 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.015292 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017053 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.020277 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.010509 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.005627 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.013635 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.008467 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009674 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005764 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006769 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.005404 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006659 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.006187 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.006083 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.006234 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.006487 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011665 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.013160 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.014462 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.016943 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.008687 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.005235 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.011333 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.006971 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007379 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005451 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005006 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.004980 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008454 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.008833 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.010930 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.011429 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.007074 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.008015 | | 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | -0.004958 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.004941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5392 % Double Excitation Contribution (+/-): 0.3680 % / 1.0928 % ||T1||/||T2|| : 8.2130 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 | | -0.217214 | | 1 3 | 2 1 | 142 | | 0.794560 | | 1 3 | 4 1 | 144 | | -0.403065 | | 1 3 | 7 1 | 147 | | -0.260193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.026058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024173 ******************************************************************************* -------------------------- 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 0.3727682157 10.1435391382 2 0.3741292010 10.1805734338 3 0.4453766662 12.1193155825 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.888799934519497 @@ 4 2 -106.887438949156206 @@ 4 3 -106.816191483985406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4601 % Double Excitation Contribution : 4.5399 % ||T1||/||T2|| : 4.5855 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 | | 0.540375 | | 2 3 | 2 1 | 97 | | -0.371451 | | 3 2 | 1 1 | 65 | | 0.540379 | | 3 2 | 2 1 | 66 | | -0.371453 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010104 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010029 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010029 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010104 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.010221 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012580 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.010151 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014259 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024768 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027291 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.030957 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035442 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.019510 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012064 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024525 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014874 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014902 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012623 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.012329 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020765 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.022546 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025075 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.028459 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.015053 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.009256 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018984 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.011480 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011788 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009577 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011126 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018327 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.018598 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022537 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.023614 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014594 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016732 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010141 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010153 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.008791 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018104 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.009596 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020068 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017250 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012339 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011702 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011535 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.012329 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020765 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022546 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025075 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.028459 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015053 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.009256 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018984 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.011321 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012984 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011416 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016732 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010141 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010153 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.008606 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010087 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.018104 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.009596 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020068 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017250 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.012339 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008589 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010195 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016072 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015445 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019072 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018946 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.011921 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013115 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.010087 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.010221 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012580 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.010151 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011479 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011788 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009577 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.014259 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024768 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027291 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.030957 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035442 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019510 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012064 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024525 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010195 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016072 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015445 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019072 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018946 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.011921 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011702 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011535 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.011321 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012984 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011416 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.008606 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009580 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014873 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014902 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012623 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008589 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013115 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011126 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018327 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.018598 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022537 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023614 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.014594 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.008791 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.008523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6759 % Double Excitation Contribution : 4.3241 % ||T1||/||T2|| : 4.7038 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 | | 0.542931 | | 2 3 | 2 1 | 97 | | -0.369742 | | 3 2 | 1 1 | 65 | | -0.542928 | | 3 2 | 2 1 | 66 | | 0.369739 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010169 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010169 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010169 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010169 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.010237 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012622 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.010193 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.012211 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.023410 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.026759 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030484 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.035353 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.019401 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.012108 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024509 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014868 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014898 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012641 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.012211 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020627 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.022489 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025043 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028545 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.015109 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.009332 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.019081 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011551 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011878 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009644 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.008427 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.015513 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.017254 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021355 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023032 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014205 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016432 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.009966 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.009979 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018206 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.009645 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020171 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017333 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012399 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011759 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011588 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.012211 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020627 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022489 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025043 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.028545 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015109 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.009332 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019081 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.011298 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012940 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011370 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | 0.008427 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016432 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.009966 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.009979 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.008357 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.009484 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018206 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.009645 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.020171 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017333 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.012399 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008522 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009849 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.015513 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.015116 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018630 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.018791 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.011818 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013060 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.009484 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.010237 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012622 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.010193 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011551 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011879 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009644 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012211 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023410 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.026759 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.030484 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035353 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019401 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012108 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024509 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.009849 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015513 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015116 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018630 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018791 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.011819 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.011758 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011588 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.011298 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.012940 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011370 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.008357 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014868 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014898 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012641 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008522 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013060 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015513 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.017255 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021355 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023032 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.014205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.195628 Printed all double excitations greater than 0.008318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5554 % Double Excitation Contribution : 4.4446 % ||T1||/||T2|| : 4.6367 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 | | 0.406002 | | 2 3 | 2 1 | 97 | | 0.514574 | | 2 3 | 4 1 | 99 | | 0.206271 | | 3 2 | 1 1 | 65 | | 0.406006 | | 3 2 | 2 1 | 66 | | 0.514578 | | 3 2 | 4 1 | 68 | | 0.206272 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | 0.009659 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | -0.009552 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | -0.009552 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | -0.009659 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.009523 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.010676 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016636 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.020782 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.021808 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.027245 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.013624 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.010131 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018571 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011276 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011312 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010062 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.009136 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012974 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.017118 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.016760 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.021812 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.009914 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.014225 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.008626 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.008874 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.009697 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011065 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.011475 | | 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | 0.010729 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.010965 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024988 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.025150 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.030581 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033192 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019461 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.010831 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.023387 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.014166 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014166 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011761 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.011482 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.012469 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.009546 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.014638 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.015826 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.013405 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.010433 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.008526 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.009301 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.009136 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012974 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.017118 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.016760 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.021812 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.009913 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.014225 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.016647 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.008709 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.018702 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016326 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011065 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.011474 | | 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | 0.010729 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.023386 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.014166 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014165 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011761 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.014638 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015826 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.013405 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.010433 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.011982 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.009520 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.008505 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.021567 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020400 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025363 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.026423 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015535 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.018201 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.010968 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011212 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.008874 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.009523 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.008626 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.008874 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.010676 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016635 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.020781 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.021808 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.027245 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.013624 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.010131 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018571 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.008505 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.021567 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020399 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025363 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026422 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.015535 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.008526 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.009301 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016648 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.008709 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018703 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016326 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.012090 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.009119 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013822 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012150 | | 2 1 3 1 | 21 42 1 3 | 116 154 | 57810 | -0.009253 | | 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | -0.009190 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011276 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011312 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010062 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.009697 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.011982 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.009520 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.018201 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.010968 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011212 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.008874 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.010965 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024988 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.025150 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.030581 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033192 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.019461 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.010831 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.011482 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.012468 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.009546 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.012090 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.009119 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013822 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012150 | | 3 2 2 2 | 3 1 1 1 | 67 225 | 66707 | -0.009253 | | 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | -0.009190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.008433 ******************************************************************************* -------------------------- 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 0.3689016254 10.0383238643 2 0.3736198394 10.1667129982 3 0.4436694955 12.0728611040 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.892666524804724 @@ 4 2 -106.887948310806593 @@ 4 3 -106.817898654712636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6209 % Double Excitation Contribution (+/-): 0.3192 % / 1.0599 % ||T1||/||T2|| : 8.4563 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 | | 0.530663 | | 2 3 | 2 1 | 97 | | -0.387404 | | 3 2 | 1 1 | 65 | | 0.530652 | | 3 2 | 2 1 | 66 | | -0.387374 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.004895 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.004962 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004962 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.004895 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005009 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006174 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.004985 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005902 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011340 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013008 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014855 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017279 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009511 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.005926 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012013 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007298 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007325 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006197 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.004720 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.004996 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009211 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.007964 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.010602 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009015 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011901 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011427 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013818 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.005803 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007299 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007600 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009273 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.005619 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.004848 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005781 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007927 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008961 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011027 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012100 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007437 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008667 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005286 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005325 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007657 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008912 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.004716 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008449 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009874 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007226 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008483 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.004972 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.006056 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.005005 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.005764 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.004711 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.005662 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.004720 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009212 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.010602 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011901 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013818 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007299 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009273 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005078 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.005964 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.005794 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006825 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005065 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005993 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008667 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005287 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005326 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.005325 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007657 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008912 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.004716 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008449 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009874 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007226 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008483 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.004972 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006056 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006424 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007146 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005512 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009096 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007609 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009593 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006004 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005473 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006740 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005323 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005008 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006174 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.004985 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.005619 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005781 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005902 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011340 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013009 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014855 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017279 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009511 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.005926 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012013 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.004996 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006425 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007147 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009097 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009594 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006004 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.005005 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.005764 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.004712 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.005662 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.005077 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.005963 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.005793 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006825 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005064 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005992 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007298 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007324 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006197 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006741 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007928 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008963 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011029 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012101 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007438 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.007964 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009015 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005512 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011427 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007610 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.005803 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.004848 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007600 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.004697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5448 % Double Excitation Contribution (+/-): 0.3335 % / 1.1217 % ||T1||/||T2|| : 8.2292 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 | | -0.549032 | | 2 3 | 2 1 | 97 | | 0.376435 | | 3 2 | 1 1 | 65 | | 0.549101 | | 3 2 | 2 1 | 66 | | -0.376478 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005090 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005090 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005090 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005090 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005195 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006389 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005153 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007173 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012488 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013808 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015677 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018000 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009916 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006147 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012479 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007575 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007599 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006430 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.004964 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005429 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009651 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.008510 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011054 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009608 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012366 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012110 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014303 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006126 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007522 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008002 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009562 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.004860 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.005785 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005111 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005941 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004838 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.005505 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009082 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.009332 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011272 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011964 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007384 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008505 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005177 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005208 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007905 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009207 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.004876 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008721 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.010201 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007464 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008765 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.005152 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.006267 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | 0.005160 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.005947 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.004875 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.005858 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.004963 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009650 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011053 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012364 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014301 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.007521 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009561 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.004872 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.005750 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.005575 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.006594 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.004891 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005794 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008504 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005177 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005208 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005087 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007906 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.009208 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.004877 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008722 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.010203 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007465 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008766 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.005152 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006268 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006476 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007046 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005692 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009027 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007733 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009313 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.005847 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005532 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006511 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005087 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005194 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006388 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.005152 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.005784 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005940 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004837 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.007173 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.012487 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013806 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015675 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017998 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.009915 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.006146 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012477 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005429 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006475 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007045 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009026 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009312 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.005846 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.005161 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.005947 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.004876 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.005859 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.004873 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.005751 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.005576 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006595 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.004892 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005794 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007574 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007598 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006429 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006511 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.005505 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009082 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009331 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011271 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011963 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007383 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008509 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009607 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005691 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012109 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007732 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006125 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005110 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.004859 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008001 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.004825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5297 % Double Excitation Contribution (+/-): 0.3666 % / 1.1037 % ||T1||/||T2|| : 8.1862 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 | | 0.435892 | | 2 3 | 2 1 | 97 | | 0.499394 | | 2 3 | 4 1 | 99 | | 0.214265 | | 3 2 | 1 1 | 65 | | 0.436364 | | 3 2 | 2 1 | 66 | | 0.500121 | | 3 2 | 4 1 | 68 | | 0.214513 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005122 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.004888 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010053 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.011117 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012263 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.014676 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007477 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.005382 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010011 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006066 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006072 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005390 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011096 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008329 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.007981 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.009144 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009720 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009669 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010212 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011775 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.005526 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006374 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007695 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.005388 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (+) 57196 | -0.004851 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.005587 | | 4 1 1 1 | 14 38 1 3 | 14 150 | (-) 57204 | -0.005218 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.006858 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010141 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012268 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013899 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016021 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.009208 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.005316 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011284 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.006869 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.006898 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.005709 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.006781 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007801 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007275 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008457 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006145 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007177 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.005556 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.004971 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008319 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.009133 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009660 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.011763 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.005520 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007686 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.006980 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008123 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007761 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009103 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006713 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007936 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.005381 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.005579 | | 4 1 1 1 | 12 52 4 4 | 60 220 | (-) 66070 | -0.005211 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011268 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.006859 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.006888 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.005701 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.006788 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.007810 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007283 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008466 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006153 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007185 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.005563 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.005815 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006056 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.008041 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008558 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009978 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.006504 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011195 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010470 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.012701 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005427 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007259 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.007091 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008744 | | 3 1 2 1 | 20 38 1 3 | 84 150 | (-) 57274 | 0.005300 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005445 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005116 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.004883 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010038 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.011107 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012253 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.014659 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.007469 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.005376 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010001 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011081 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006047 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.008028 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009961 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011177 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012680 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007247 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.004977 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.006990 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008135 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.007773 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009116 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006723 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007948 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.005790 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.006185 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006060 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006066 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005384 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.005806 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008731 | | 2 1 3 1 | 4 52 1 4 | 99 220 | (-) 66109 | 0.005292 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005437 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006853 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010120 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012250 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013877 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.015997 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009193 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.005309 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.007974 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008542 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009710 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.006493 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.005782 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010201 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010453 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005418 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.006179 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006367 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.007080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.004850 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 : -107.2615681502011284 Iter. 1: Coupled cluster CC3 energy : -107.2718598338957463 Iter. 2: Coupled cluster CC3 energy : -107.2713698230771087 Iter. 3: Coupled cluster CC3 energy : -107.2714680606782025 Iter. 4: Coupled cluster CC3 energy : -107.2715266073782487 Iter. 5: Coupled cluster CC3 energy : -107.2715291861665889 Iter. 6: Coupled cluster CC3 energy : -107.2715244206334120 Iter. 7: Coupled cluster CC3 energy : -107.2715248625505069 Iter. 8: Coupled cluster CC3 energy : -107.2715252330900171 Iter. 9: Coupled cluster CC3 energy : -107.2715251119434328 Iter. 10: Coupled cluster CC3 energy : -107.2715251527891382 Iter. 11: Coupled cluster CC3 energy : -107.2715251544712487 CC3 energy converged to within 0.10D-07 is -107.271525154471 Final 2-norm of the CC vector function: 7.35245725D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8899035376 Total RSTAR energy: -107.2615681502 Total CC3 energy: -107.2715251545 +--------------------------------------------+ ! 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= 0.372768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2788171115 7.5869995460 2 0.3622508921 9.8573482049 3 0.3724353823 10.1344822798 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.992708042948038 @@ 1 2 -106.909274262386177 @@ 1 3 -106.899089772219384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7096 % Double Excitation Contribution : 8.2904 % ||T1||/||T2|| : 3.3260 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 | | 0.740607 | | 1 1 | 3 4 | 171 | | 0.497132 | | 1 1 | 6 4 | 174 | | -0.213559 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058736 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0572 % Double Excitation Contribution : 7.9428 % ||T1||/||T2|| : 3.4044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.793819 | | 1 1 | 4 4 | 172 | | 0.373433 | | 1 1 | 7 4 | 175 | | 0.236035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.061407 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.056438 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.061503 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.061503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.191893 Printed all double excitations greater than 0.056366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9176 % Double Excitation Contribution : 7.0824 % ||T1||/||T2|| : 3.6221 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 | | 0.532286 | | 2 2 | 2 1 | 226 | | -0.367322 | | 3 3 | 1 1 | 256 | | -0.532286 | | 3 3 | 2 1 | 257 | | 0.367322 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.012242 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.014140 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.030364 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.018537 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.014098 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.028033 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | 0.017772 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.021585 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014108 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.014984 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.013516 | | 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.011382 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.012242 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.014140 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.030364 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.018537 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.014098 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.028033 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | -0.017772 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.021585 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014108 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.014984 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | 0.013516 | | 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | -0.011382 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.020718 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.049982 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.043874 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.047263 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.045418 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.025168 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.013878 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.027736 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.016091 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015584 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012286 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.024621 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.033772 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.038533 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.030422 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.019777 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.019024 | | 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.010990 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.017692 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.013568 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.011187 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.020146 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.029977 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.032894 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.036885 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.019103 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.011170 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.021827 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.012609 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012499 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.020146 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.014564 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.018369 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.023175 | | 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.013636 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.014795 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.029977 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.014564 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.032894 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.018369 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.036885 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.023175 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.019103 | | 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.013636 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.011170 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.021827 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.014795 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012609 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012499 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.020718 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.049982 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.043874 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.047263 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.045418 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.025168 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.013878 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.027736 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.016091 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015584 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012286 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.024621 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.033772 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.038533 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.030422 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.019777 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.019024 | | 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.010990 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.017692 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.013568 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.011187 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010710 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.192788 Printed all double excitations greater than 0.010645 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= 0.372435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278816 7.586976 2 0.362250 9.857321 3 0.372435 10.134463 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.899090498995008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7096 % Double Excitation Contribution : 8.2904 % ||T1||/||T2|| : 3.3260 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 | | 0.740607 | | 1 1 | 3 4 | 171 | | 0.497132 | | 1 1 | 6 4 | 174 | | -0.213559 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058736 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0572 % Double Excitation Contribution : 7.9428 % ||T1||/||T2|| : 3.4044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.793819 | | 1 1 | 4 4 | 172 | | 0.373433 | | 1 1 | 7 4 | 175 | | 0.236035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.061407 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.056438 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.061503 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.061503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.191893 Printed all double excitations greater than 0.056366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9176 % Double Excitation Contribution : 7.0824 % ||T1||/||T2|| : 3.6221 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 | | 0.532286 | | 2 2 | 2 1 | 226 | | -0.367322 | | 3 3 | 1 1 | 256 | | -0.532286 | | 3 3 | 2 1 | 257 | | 0.367322 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.012242 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.014140 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.030364 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.018537 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.014098 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.028033 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | 0.017772 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.021585 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014108 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.014984 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.013516 | | 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.011382 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.012242 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.014140 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.030364 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.018537 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.014098 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.028033 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | -0.017772 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.021585 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014108 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.014984 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | 0.013516 | | 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | -0.011382 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.020718 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.049982 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.043874 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.047263 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.045418 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.025168 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.013878 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.027736 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.016091 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015584 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012286 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.024621 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.033772 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.038533 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.030422 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.019777 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.019024 | | 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.010990 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.017692 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.013568 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.011187 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.020146 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.029977 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.032894 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.036885 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.019103 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.011170 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.021827 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.012609 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012499 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.020146 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.014564 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.018369 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.023175 | | 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.013636 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.014795 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.029977 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.014564 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.032894 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.018369 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.036885 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.023175 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.019103 | | 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.013636 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.011170 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.021827 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.014795 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012609 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012499 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.020718 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.049982 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.043874 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.047263 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.045418 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.025168 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.013878 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.027736 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.016091 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015584 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012286 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.024621 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.033772 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.038533 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.030422 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.019777 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.019024 | | 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.010990 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.017692 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.013568 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.011187 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010710 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.192788 Printed all double excitations greater than 0.010645 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= 0.362250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278829 7.587332 2 0.362257 9.857525 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.909267764011375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7406 % Double Excitation Contribution : 8.2594 % ||T1||/||T2|| : 3.3328 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 | | 0.740731 | | 1 1 | 3 4 | 171 | | 0.497200 | | 1 1 | 6 4 | 174 | | -0.213561 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058574 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.191563 Printed all double excitations greater than 0.057479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0849 % Double Excitation Contribution : 7.9151 % ||T1||/||T2|| : 3.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.793943 | | 1 1 | 4 4 | 172 | | 0.373463 | | 1 1 | 7 4 | 175 | | 0.236042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.061233 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.056351 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.061404 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.061404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056268 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278939 7.590306 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278939 7.590314 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 -106.992586234318168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9669 % Double Excitation Contribution : 8.0331 % ||T1||/||T2|| : 3.3836 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 | | 0.741540 | | 1 1 | 3 4 | 171 | | 0.497743 | | 1 1 | 6 4 | 174 | | -0.213782 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.057347 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.057347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.191799 Printed all double excitations greater than 0.056685 -------------------------- 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= 0.363355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2772465056 7.5442611859 2 0.3584499135 9.7539183173 3 0.3638041758 9.8996152055 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.994278648829493 @@ 1 2 -106.913075240932258 @@ 1 3 -106.907720978647674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7540 % Double Excitation Contribution (+/-): 1.1084 % / 2.1376 % ||T1||/||T2|| : 5.4596 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 | | 0.753542 | | 1 1 | 3 4 | 171 | | 0.510241 | | 1 1 | 6 4 | 174 | | -0.218361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007894 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009578 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011049 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007511 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009317 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010094 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024546 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.011850 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025544 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020007 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.011952 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.014245 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007737 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007307 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.009833 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.015697 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.007506 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.016734 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.013328 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007325 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.009991 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.007722 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.013232 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014960 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022936 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026160 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.023176 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.025939 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026222 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.030061 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.024211 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.028348 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014576 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.016810 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014171 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016774 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008184 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009853 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008296 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010906 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008323 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009896 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014763 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017622 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.014614 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016783 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.017598 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.020736 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015421 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018446 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.010585 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.012215 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009534 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011373 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007473 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007546 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007582 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009432 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.013232 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014960 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022936 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026160 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.023176 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.025939 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026222 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.030061 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.024211 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.028348 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014576 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.016810 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014171 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016774 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008184 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009853 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008296 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010906 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008323 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009896 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014763 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017622 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.014614 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016783 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.017598 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.020736 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015421 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018446 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.010585 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.012215 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009534 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011373 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007473 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007546 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007582 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.007207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0660 % Double Excitation Contribution (+/-): 1.0742 % / 1.8598 % ||T1||/||T2|| : 5.7518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.760327 | | 1 1 | 4 4 | 172 | | 0.370064 | | 1 1 | 7 4 | 175 | | 0.270435 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.007758 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009317 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.010800 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009646 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.007999 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.023760 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.012757 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.026089 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.020261 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.014190 | | 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.013151 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.007603 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.010672 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.011289 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.012086 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.009492 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.007507 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007102 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.014254 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.012974 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.022911 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.023193 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023937 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.026048 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.023990 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.026381 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.025413 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.029324 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.011503 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.013512 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007724 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.008103 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013938 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016475 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | 0.007993 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.009637 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007959 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010574 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.010272 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.011512 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009472 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012196 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011621 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.013128 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.011072 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.013744 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.007085 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007954 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.008123 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (+) 25826 | -0.007432 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.006879 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | -0.008031 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.009455 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007102 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.014254 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.012974 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.022911 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.023193 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023937 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.026048 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.023990 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.026381 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.025413 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.029324 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.011503 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.013512 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007724 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.008103 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013938 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016475 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | 0.007993 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.009637 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007959 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010574 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.010272 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.011512 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009472 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012196 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011621 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.013128 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.011072 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.013744 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.007085 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007954 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.008123 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (+) 33328 | -0.007432 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.006879 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | -0.008031 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.009455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8989 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.006852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7201 % Double Excitation Contribution (+/-): 0.8864 % / 1.3935 % ||T1||/||T2|| : 6.5468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.229322 | | 2 2 | 1 1 | 225 | | 0.484419 | | 2 2 | 2 1 | 226 | | -0.378662 | | 3 3 | 1 1 | 256 | | 0.484419 | | 3 3 | 2 1 | 257 | | -0.378662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.007371 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.007967 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.006177 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006305 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008796 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.010271 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.009479 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.006085 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.008942 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007527 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009238 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011757 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.014652 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007261 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010960 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.006360 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.006296 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.011483 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.012681 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.008223 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.009033 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008659 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009716 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006484 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007106 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.006728 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.006105 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006305 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008796 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.010271 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.009479 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.006085 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.008942 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007527 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009238 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.011757 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.014652 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007261 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010960 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.006360 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.006296 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.011483 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.012681 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.008223 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.009033 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008659 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009716 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006484 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007106 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.006728 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.006105 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009398 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014671 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016635 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.019501 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.010500 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.006330 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012387 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007273 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007113 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007912 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010167 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013779 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.008114 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009403 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.015921 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.019319 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008380 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.016360 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012958 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017037 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014293 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.015329 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.016340 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.008063 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.008473 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008413 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009770 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.019319 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008380 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020357 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.013668 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006904 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.015671 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008709 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011326 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011351 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | 0.007441 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.006640 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006491 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007364 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016360 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012958 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.013668 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006904 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008517 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007287 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017037 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014293 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.015671 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008709 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007287 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009842 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.015329 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.016340 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011326 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011351 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.008063 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.008473 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | 0.007441 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | -0.006640 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008413 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009770 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006491 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007364 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009398 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014671 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016635 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.019501 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.010500 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.006330 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012387 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007273 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007113 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007912 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010167 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013779 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | 0.008114 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9077 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.006040 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= 0.363804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277252 7.544406 2 0.358455 9.754051 3 0.363808 9.899714 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.907717353947575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7540 % Double Excitation Contribution (+/-): 1.1084 % / 2.1376 % ||T1||/||T2|| : 5.4596 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 | | 0.753542 | | 1 1 | 3 4 | 171 | | 0.510240 | | 1 1 | 6 4 | 174 | | -0.218361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007894 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009578 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011049 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007511 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009317 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010093 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024546 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.011850 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025544 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020007 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.011952 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.014245 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007737 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007307 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.009833 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.015697 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.007506 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.016734 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.013328 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007325 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.009991 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.007722 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.013231 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014960 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022936 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026160 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.023176 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.025939 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026222 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.030061 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.024211 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.028348 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014576 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.016810 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014171 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016774 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008184 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009853 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008296 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010906 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008323 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009896 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014763 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017622 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.014614 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016783 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.017598 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.020736 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015421 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018446 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.010585 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.012215 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009534 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011373 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007473 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007546 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007582 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009432 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.013231 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014960 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022936 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026160 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.023176 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.025939 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026222 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.030061 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.024211 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.028348 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014576 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.016810 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014171 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016774 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008184 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009853 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008296 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010906 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008323 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009896 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014763 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017622 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.014614 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016783 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.017598 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.020736 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015421 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018446 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.010585 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.012215 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009534 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011373 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007473 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007546 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007582 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.007207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0660 % Double Excitation Contribution (+/-): 1.0742 % / 1.8597 % ||T1||/||T2|| : 5.7518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.760307 | | 1 1 | 4 4 | 172 | | 0.370053 | | 1 1 | 7 4 | 175 | | 0.270429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.007758 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009317 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.010800 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009646 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.007999 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.023759 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.012756 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.026088 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.020260 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.014190 | | 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.013151 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.007602 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.010672 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.011289 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.012085 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.009492 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.007506 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007102 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.014254 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.012973 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.022910 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.023192 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023937 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.026047 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.023990 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.026380 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.025413 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.029323 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.011503 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.013512 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007724 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.008103 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013937 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016475 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | 0.007993 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.009637 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007959 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010573 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.010272 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.011511 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009472 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012196 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011621 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.013127 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.011072 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.013743 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.007085 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007954 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.008124 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (+) 25826 | -0.007433 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.006878 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | -0.008031 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.009455 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007102 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.014254 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.012973 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.022910 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.023192 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023937 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.026047 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.023990 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.026380 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.025413 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.029323 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.011503 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.013512 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007724 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.008103 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013937 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016475 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | 0.007993 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.009637 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007959 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010573 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.010272 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.011511 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009472 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012196 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011621 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.013127 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.011072 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.013743 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.007085 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007954 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.008124 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (+) 33328 | -0.007433 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.006878 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | -0.008031 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.009455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8988 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.006852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7200 % Double Excitation Contribution (+/-): 0.8864 % / 1.3936 % ||T1||/||T2|| : 6.5467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.229383 | | 2 2 | 1 1 | 225 | | 0.484407 | | 2 2 | 2 1 | 226 | | -0.378653 | | 3 3 | 1 1 | 256 | | 0.484407 | | 3 3 | 2 1 | 257 | | -0.378653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.007373 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.007969 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.006179 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006305 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008797 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.010273 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.009482 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.006087 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.008944 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007529 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009240 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011757 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.014652 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007261 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010961 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.006361 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.006296 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.011483 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.012681 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.008223 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.009033 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008658 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009716 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006484 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007106 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.006727 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.006105 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006305 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008797 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.010273 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.009482 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.006087 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.008944 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007529 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009240 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.011757 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.014652 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007261 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010961 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.006361 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.006296 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.011483 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.012681 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.008223 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.009033 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008658 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009716 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006484 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007106 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.006727 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.006105 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009397 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014671 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016635 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.019501 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.010500 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.006330 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012387 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007273 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007113 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007912 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010167 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013779 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.008114 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009403 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.015921 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.019319 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008380 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.016360 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012957 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017037 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014293 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.015329 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.016340 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.008063 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.008473 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008413 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009770 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.019319 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008380 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020356 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.013667 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006904 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.015671 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008709 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011326 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011350 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | 0.007440 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.006640 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006491 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007363 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016360 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012957 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.013667 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006904 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008516 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007287 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017037 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014293 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.015671 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008709 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007287 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009842 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.015329 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.016340 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011326 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011350 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.008063 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.008473 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | 0.007440 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | -0.006640 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008413 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009770 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006491 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007363 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009397 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014671 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016635 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.019501 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.010500 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.006330 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012387 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007273 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007113 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007912 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010167 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013779 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | 0.008114 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9077 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.006040 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= 0.358455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277262 7.544692 2 0.358458 9.754149 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.913066754091972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7604 % Double Excitation Contribution (+/-): 1.1059 % / 2.1337 % ||T1||/||T2|| : 5.4652 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 | | 0.753572 | | 1 1 | 3 4 | 171 | | 0.510247 | | 1 1 | 6 4 | 174 | | -0.218349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007891 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009573 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011045 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007509 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009316 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010076 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024506 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.011837 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025522 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019995 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.011945 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.014239 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007734 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007305 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.009832 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.015675 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.007498 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.016720 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.013320 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007322 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.009987 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.007712 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.013204 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014930 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022893 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026113 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.023137 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.025899 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026185 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.030022 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.024188 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.028324 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014564 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.016797 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014166 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016769 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008182 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009851 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008295 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010905 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008309 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009879 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014739 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017595 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.014592 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016761 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.017576 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.020713 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015407 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018433 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.010577 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.012207 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009531 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011370 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007472 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007536 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007573 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009423 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.013204 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014930 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022893 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026113 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.023137 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.025899 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026185 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.030022 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.024188 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.028324 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014564 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.016797 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014166 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016769 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008182 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009851 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008295 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010905 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008309 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009879 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014739 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017595 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.014592 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016761 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.017576 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.020713 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015407 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018433 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.010577 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.012207 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009531 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011370 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007472 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007536 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007573 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.196734 Printed all double excitations greater than 0.007200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0713 % Double Excitation Contribution (+/-): 1.0720 % / 1.8567 % ||T1||/||T2|| : 5.7571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.760330 | | 1 1 | 4 4 | 172 | | 0.370066 | | 1 1 | 7 4 | 175 | | 0.270402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.007755 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009313 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.010796 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009643 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.007986 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.023726 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.012744 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.026066 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.020249 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.014184 | | 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.013145 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.007601 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.010670 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.011275 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.012077 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.009487 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.007500 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007093 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.014224 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.012949 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.022870 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.023154 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023901 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.026012 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.023959 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.026348 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.025392 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.029301 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.011494 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.013502 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007719 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.008099 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013932 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016468 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | 0.007991 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | 0.009634 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007957 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010571 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.010256 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.011495 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009458 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012182 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011608 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.013114 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.011063 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.013734 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.007080 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007951 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.008114 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (+) 25826 | -0.007425 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.006872 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | -0.008025 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.009449 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007093 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.014224 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.012949 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.022870 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.023154 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023901 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.026012 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.023959 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.026348 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.025392 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.029301 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.011494 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.013502 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007719 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.008099 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013932 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016468 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | 0.007991 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | 0.009634 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007957 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010571 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.010256 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.011495 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009458 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012182 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011608 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.013114 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.011063 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.013734 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.007080 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007951 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.008114 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (+) 33328 | -0.007425 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.006872 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | -0.008025 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.009449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8988 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.006845 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277336 7.546685 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.994189577349701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8627 % Double Excitation Contribution (+/-): 1.0632 % / 2.0741 % ||T1||/||T2|| : 5.5565 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 | | 0.753820 | | 1 1 | 3 4 | 171 | | 0.510472 | | 1 1 | 6 4 | 174 | | -0.218405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007858 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009507 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011008 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007486 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009325 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009826 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.023930 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.011652 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025193 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019851 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.011884 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.014183 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007719 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.007315 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.009865 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.015322 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.007386 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.016518 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.013232 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007289 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.009950 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.007547 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012697 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014443 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022131 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025379 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.022484 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.025267 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025544 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029400 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.023815 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.027955 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014345 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.016584 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014080 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016686 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008160 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009830 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008292 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010899 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.007998 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009575 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014268 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017137 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.014193 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016373 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.017174 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.020325 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015181 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018210 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.010432 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.012068 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009476 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011318 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007468 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007357 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007411 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009273 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007113 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012697 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014443 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022131 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025379 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.022484 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.025267 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025544 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029400 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.023815 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.027955 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014345 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.016584 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014080 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016686 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008160 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009830 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008292 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010899 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.007998 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009575 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014268 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017137 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.014193 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016373 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.017174 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.020325 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015181 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018210 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.010432 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.012068 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009476 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011318 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007468 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007357 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007411 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009273 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.007085 ******************************************************************************* -------------------------- 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= 0.386259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3032112735 8.2507984588 2 0.3504396762 9.5359486706 3 0.3856748178 10.4947456466 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.968313881015007 @@ 2 2 -106.921085478302615 @@ 2 3 -106.885850336695825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2166 % Double Excitation Contribution : 7.7834 % ||T1||/||T2|| : 3.4421 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 | | 0.746834 | | 1 2 | 3 1 | 127 | | 0.492344 | | 1 2 | 6 1 | 130 | | -0.206567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064616 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.062441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.192059 Printed all double excitations greater than 0.055798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1321 % Double Excitation Contribution : 7.8679 % ||T1||/||T2|| : 3.4220 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 | | 0.748541 | | 2 1 | 2 4 | 95 | | -0.517584 | | 2 1 | 3 4 | 96 | | 0.208386 | | 2 1 | 4 4 | 97 | | -0.202437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.056953 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056718 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.057718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191971 Printed all double excitations greater than 0.056100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6524 % Double Excitation Contribution : 7.3476 % ||T1||/||T2|| : 3.5510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.798138 | | 1 2 | 4 1 | 128 | | -0.379989 | | 1 2 | 7 1 | 131 | | -0.234188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.060315 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.061329 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.068345 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.057420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 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= 0.385675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303210 8.250768 2 0.350438 9.535912 3 0.385673 10.494708 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.885851713991372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2166 % Double Excitation Contribution : 7.7834 % ||T1||/||T2|| : 3.4421 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 | | 0.746834 | | 1 2 | 3 1 | 127 | | 0.492344 | | 1 2 | 6 1 | 130 | | -0.206567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064616 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.062441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.192059 Printed all double excitations greater than 0.055798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1321 % Double Excitation Contribution : 7.8679 % ||T1||/||T2|| : 3.4220 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 | | 0.748541 | | 2 1 | 2 4 | 95 | | -0.517584 | | 2 1 | 3 4 | 96 | | 0.208386 | | 2 1 | 4 4 | 97 | | -0.202437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.056953 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056718 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.057718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191971 Printed all double excitations greater than 0.056100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6524 % Double Excitation Contribution : 7.3476 % ||T1||/||T2|| : 3.5510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.798139 | | 1 2 | 4 1 | 128 | | -0.379989 | | 1 2 | 7 1 | 131 | | -0.234188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.060315 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.061329 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.068345 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.057420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 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= 0.350438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303213 8.250838 2 0.350468 9.536726 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.921056912022237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2958 % Double Excitation Contribution : 7.7042 % ||T1||/||T2|| : 3.4612 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 | | 0.747187 | | 1 2 | 3 1 | 127 | | 0.492537 | | 1 2 | 6 1 | 130 | | -0.206624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064227 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.062206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.192141 Printed all double excitations greater than 0.055513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2204 % Double Excitation Contribution : 7.7796 % ||T1||/||T2|| : 3.4430 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 | | 0.748996 | | 2 1 | 2 4 | 95 | | -0.517747 | | 2 1 | 3 4 | 96 | | 0.208483 | | 2 1 | 4 4 | 97 | | -0.202419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.056650 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056225 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.057418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192063 Printed all double excitations greater than 0.055784 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303215 8.250906 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.968309932737640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3941 % Double Excitation Contribution : 7.6059 % ||T1||/||T2|| : 3.4853 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 | | 0.747616 | | 1 2 | 3 1 | 127 | | 0.492771 | | 1 2 | 6 1 | 130 | | -0.206697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063739 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.061910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055158 ******************************************************************************* -------------------------- 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= 0.383452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3007780140 8.1845861014 2 0.3486729994 9.4878749511 3 0.3832546239 10.4288888211 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.970747140450257 @@ 2 2 -106.922852155043415 @@ 2 3 -106.888270530574829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3315 % Double Excitation Contribution (+/-): 0.7458 % / 1.9227 % ||T1||/||T2|| : 6.0394 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 | | 0.754428 | | 1 2 | 3 1 | 127 | | 0.504111 | | 1 2 | 6 1 | 130 | | -0.212878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008835 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010261 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007309 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.014497 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025717 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.027041 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.031030 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.030934 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018638 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.008962 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.019765 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011566 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.011299 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008457 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.012307 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013926 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021403 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024365 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.021684 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.024314 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024613 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.028152 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.022744 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.026274 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013700 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015894 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.006816 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.013297 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.015905 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007599 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009175 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.007661 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.009115 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.006869 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.007731 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006896 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.009230 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016636 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.017248 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020646 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.019878 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.013069 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013160 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007751 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007626 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007613 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.009100 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013590 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016244 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.013429 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.015505 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.016358 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.019264 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.014238 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.016837 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009912 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.011504 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008841 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010669 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007259 | | 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006569 | | 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006597 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008742 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007657 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.007028 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006935 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008852 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018518 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011289 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.017500 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.011108 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007769 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.007746 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009332 | | 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.006652 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007577 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.006748 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.021084 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.009226 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.019723 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015462 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.009438 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010459 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.006778 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.013150 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.012643 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010156 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.007413 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006984 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013538 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008822 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.007779 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.008352 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.006534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0816 % Double Excitation Contribution (+/-): 0.9326 % / 1.9858 % ||T1||/||T2|| : 5.7676 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 | | 0.754887 | | 2 1 | 2 4 | 95 | | -0.538399 | | 2 1 | 3 4 | 96 | | 0.222751 | | 2 1 | 4 4 | 97 | | -0.220655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006961 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009477 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007809 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010836 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009414 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008337 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009205 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025767 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012196 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025915 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013566 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014485 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023002 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024884 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023854 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.026047 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025256 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028062 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024986 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028680 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012931 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014934 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013969 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016401 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008026 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009614 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008070 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010623 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016810 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007695 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017360 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013644 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008046 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009892 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007956 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016053 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.010430 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016496 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012863 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019844 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016104 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018974 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.009410 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011581 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009964 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011512 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007590 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008935 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009697 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015670 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017122 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015324 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017027 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.018025 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.020029 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016278 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018968 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010152 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011480 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009720 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011420 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007524 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006851 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007315 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007701 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019944 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012963 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013535 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007224 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006835 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010080 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013676 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014115 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024365 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.020947 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.025879 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022554 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027954 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024921 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.028807 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.012587 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.014944 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014114 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016473 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008164 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009665 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007609 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007644 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008247 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010691 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.006833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3997 % Double Excitation Contribution (+/-): 0.7350 % / 1.8653 % ||T1||/||T2|| : 6.1203 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 | | -0.206029 | | 1 2 | 2 1 | 126 | | 0.792618 | | 1 2 | 4 1 | 128 | | -0.403040 | | 1 2 | 7 1 | 131 | | -0.257187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.033212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032251 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= 0.383255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300776 8.184536 2 0.348671 9.487819 3 0.383253 10.428841 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.888272304646833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3315 % Double Excitation Contribution (+/-): 0.7459 % / 1.9227 % ||T1||/||T2|| : 6.0394 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 | | 0.754428 | | 1 2 | 3 1 | 127 | | 0.504112 | | 1 2 | 6 1 | 130 | | -0.212878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008835 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010261 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007309 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.014497 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025717 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.027041 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.031030 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.030934 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018638 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.008962 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.019765 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011566 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.011299 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008457 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.012307 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013926 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021403 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024365 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.021684 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.024314 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024613 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.028152 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.022744 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.026274 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013700 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015894 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.006816 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.013297 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.015905 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007599 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009175 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.007661 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.009115 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.006869 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.007731 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006896 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.009230 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016636 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.017248 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020646 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.019878 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.013069 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013160 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007751 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007626 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007613 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.009100 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013590 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016244 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.013429 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.015505 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.016358 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.019264 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.014238 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.016837 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009912 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.011504 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008841 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010669 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007259 | | 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006569 | | 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006597 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008742 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007657 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.007028 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006935 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008852 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018518 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011289 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.017500 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.011108 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007769 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.007746 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009332 | | 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.006652 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007577 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.006748 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.021084 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.009226 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.019723 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015462 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.009438 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010459 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.006778 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.013150 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.012643 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010156 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.007413 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006984 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013538 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008822 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.007779 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.008352 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.006534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0816 % Double Excitation Contribution (+/-): 0.9326 % / 1.9858 % ||T1||/||T2|| : 5.7676 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 | | 0.754887 | | 2 1 | 2 4 | 95 | | -0.538399 | | 2 1 | 3 4 | 96 | | 0.222751 | | 2 1 | 4 4 | 97 | | -0.220655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006961 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009477 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007809 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010836 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009414 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008337 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009205 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025767 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012196 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025915 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013566 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014485 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023002 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024884 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023854 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.026047 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025256 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028062 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024986 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028680 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012931 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014934 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013969 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016401 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008026 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009614 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008070 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010623 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016810 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007695 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017360 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013644 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008046 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009892 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007956 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016053 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.010430 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016496 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012863 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019844 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016104 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018974 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.009410 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011581 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009964 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011512 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007590 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008935 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009697 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015670 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017122 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015324 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017027 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.018025 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.020029 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016278 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018968 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010152 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011480 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009720 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011420 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007524 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006851 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007315 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007701 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019944 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012963 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013535 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007224 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006835 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010080 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013676 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014115 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024365 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.020947 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.025879 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022554 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027954 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024921 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.028807 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.012587 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.014944 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014114 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016473 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008164 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009665 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007609 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007644 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008247 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010691 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.006833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3997 % Double Excitation Contribution (+/-): 0.7350 % / 1.8653 % ||T1||/||T2|| : 6.1203 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 | | -0.206028 | | 1 2 | 2 1 | 126 | | 0.792618 | | 1 2 | 4 1 | 128 | | -0.403040 | | 1 2 | 7 1 | 131 | | -0.257188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.033212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032251 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= 0.348671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300760 8.184089 2 0.348686 9.488219 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.922839523103960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3616 % Double Excitation Contribution (+/-): 0.7356 % / 1.9027 % ||T1||/||T2|| : 6.0747 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 | | 0.754567 | | 1 2 | 3 1 | 127 | | 0.504184 | | 1 2 | 6 1 | 130 | | -0.212887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008812 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010248 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007314 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.014345 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025487 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.026835 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030834 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.030812 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018570 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.008947 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.019737 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011559 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.011299 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008469 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.012127 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013751 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021134 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024103 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.021448 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.024084 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024389 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027934 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.022611 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.026143 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013627 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015821 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.006804 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.013270 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.015877 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007594 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009170 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.007663 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.009117 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.006829 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.007704 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006887 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.009137 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016493 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.017121 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020522 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.019802 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.013025 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013141 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007746 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007625 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007508 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008993 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013429 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016083 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.013289 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.015366 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.016219 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.019128 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.014158 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.016758 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009863 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.011456 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008822 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010649 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007161 | | 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006514 | | 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006549 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008692 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007630 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006966 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006881 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008800 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018288 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011154 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.017381 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.011035 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007757 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.007722 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009315 | | 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.006638 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007573 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.006645 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.020853 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.009156 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.019607 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015413 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.009413 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010441 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.006749 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.013012 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.012573 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010125 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.007399 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006961 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013487 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008789 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.007791 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.008278 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.006497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1178 % Double Excitation Contribution (+/-): 0.9191 % / 1.9631 % ||T1||/||T2|| : 5.8048 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 | | 0.755081 | | 2 1 | 2 4 | 95 | | -0.538460 | | 2 1 | 3 4 | 96 | | 0.222829 | | 2 1 | 4 4 | 97 | | -0.220586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006938 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009452 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007799 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010823 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009420 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008225 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009118 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025518 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012121 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025780 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013352 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014286 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022685 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024583 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023577 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.025783 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024995 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027809 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024828 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028524 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012848 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014852 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013936 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016368 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008018 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009605 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008070 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010620 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016664 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007651 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017279 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013610 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008032 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009878 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007831 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015879 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.010320 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016346 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012757 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019698 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016013 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018885 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.009363 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011527 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009943 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011491 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006804 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007586 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008808 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009581 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015482 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016947 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015162 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016873 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017867 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019879 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016186 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018878 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010096 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011426 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009699 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011399 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007521 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006832 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007281 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007662 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019887 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012935 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013516 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007218 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006832 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010093 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013470 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013923 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024065 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.020705 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.025618 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022328 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027703 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024765 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.028651 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.012511 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.014860 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014082 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016439 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008157 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009656 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007600 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007625 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008248 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010687 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.006791 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300733 8.183353 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.970792468377127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4009 % Double Excitation Contribution (+/-): 0.7221 % / 1.8771 % ||T1||/||T2|| : 6.1217 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 | | 0.754704 | | 1 2 | 3 1 | 127 | | 0.504257 | | 1 2 | 6 1 | 130 | | -0.212909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008783 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010232 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007320 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.014149 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025188 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.026568 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030575 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.030652 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018479 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.008926 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.019696 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011547 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.011296 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008480 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011886 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013527 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.020772 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023766 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.021134 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.023788 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024085 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027648 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.022429 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.025969 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013522 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015721 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.006788 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.013226 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.015834 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007581 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009157 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.007659 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.009113 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.006776 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.007670 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006877 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.009017 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016309 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.016958 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020360 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.019705 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.012965 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013116 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007738 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007623 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007358 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008852 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013205 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.015872 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.013097 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.015184 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.016029 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.018949 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.014049 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.016654 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009795 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.011392 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008795 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010624 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007031 | | 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006488 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008629 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007595 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006882 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006806 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008731 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.017986 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010970 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.017226 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.010942 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007742 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.007688 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009293 | | 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.006624 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007565 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.006504 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.020549 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.009071 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.019456 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015350 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.009381 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010420 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.006713 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.012827 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.012481 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010087 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.007385 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006932 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013420 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008749 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.007804 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.008180 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.006449 ******************************************************************************* -------------------------- 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= 0.386259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3032112735 8.2507984588 2 0.3504396762 9.5359486706 3 0.3856748178 10.4947456466 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.968313881014993 @@ 3 2 -106.921085478302615 @@ 3 3 -106.885850336695810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2166 % Double Excitation Contribution : 7.7834 % ||T1||/||T2|| : 3.4421 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 | | 0.746834 | | 1 3 | 3 1 | 143 | | 0.492344 | | 1 3 | 6 1 | 146 | | -0.206567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064616 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.062441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.192059 Printed all double excitations greater than 0.055798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1321 % Double Excitation Contribution : 7.8679 % ||T1||/||T2|| : 3.4220 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 | | 0.748541 | | 3 1 | 2 4 | 95 | | -0.517584 | | 3 1 | 3 4 | 96 | | 0.208386 | | 3 1 | 4 4 | 97 | | -0.202437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056718 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.057718 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.056953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191971 Printed all double excitations greater than 0.056100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6524 % Double Excitation Contribution : 7.3476 % ||T1||/||T2|| : 3.5510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.798138 | | 1 3 | 4 1 | 144 | | -0.379989 | | 1 3 | 7 1 | 147 | | -0.234188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.060315 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.061329 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.068345 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.057420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 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= 0.385675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303210 8.250768 2 0.350438 9.535912 3 0.385673 10.494708 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.885851713991372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2166 % Double Excitation Contribution : 7.7834 % ||T1||/||T2|| : 3.4421 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 | | 0.746834 | | 1 3 | 3 1 | 143 | | 0.492344 | | 1 3 | 6 1 | 146 | | -0.206567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064616 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.062441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.192059 Printed all double excitations greater than 0.055798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1321 % Double Excitation Contribution : 7.8679 % ||T1||/||T2|| : 3.4220 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 | | 0.748541 | | 3 1 | 2 4 | 95 | | -0.517584 | | 3 1 | 3 4 | 96 | | 0.208386 | | 3 1 | 4 4 | 97 | | -0.202437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056718 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.057718 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.056953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191971 Printed all double excitations greater than 0.056100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6524 % Double Excitation Contribution : 7.3476 % ||T1||/||T2|| : 3.5510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.798139 | | 1 3 | 4 1 | 144 | | -0.379989 | | 1 3 | 7 1 | 147 | | -0.234188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.060315 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.061329 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.068345 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.057420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 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= 0.350438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303213 8.250838 2 0.350468 9.536726 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.921056912022237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2958 % Double Excitation Contribution : 7.7042 % ||T1||/||T2|| : 3.4612 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 | | 0.747187 | | 1 3 | 3 1 | 143 | | 0.492537 | | 1 3 | 6 1 | 146 | | -0.206624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064227 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.062206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.192141 Printed all double excitations greater than 0.055513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2204 % Double Excitation Contribution : 7.7796 % ||T1||/||T2|| : 3.4430 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 | | 0.748996 | | 3 1 | 2 4 | 95 | | -0.517747 | | 3 1 | 3 4 | 96 | | 0.208483 | | 3 1 | 4 4 | 97 | | -0.202419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056225 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.057418 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.056650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192063 Printed all double excitations greater than 0.055784 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303215 8.250906 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.968309932737625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3941 % Double Excitation Contribution : 7.6059 % ||T1||/||T2|| : 3.4853 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 | | 0.747616 | | 1 3 | 3 1 | 143 | | 0.492771 | | 1 3 | 6 1 | 146 | | -0.206697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063739 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.061910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055158 ******************************************************************************* -------------------------- 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= 0.383452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3007780140 8.1845861014 2 0.3486729994 9.4878749511 3 0.3832546239 10.4288888211 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.970747140450243 @@ 3 2 -106.922852155043415 @@ 3 3 -106.888270530574815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3315 % Double Excitation Contribution (+/-): 0.7458 % / 1.9227 % ||T1||/||T2|| : 6.0394 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 | | 0.754428 | | 1 3 | 3 1 | 143 | | 0.504111 | | 1 3 | 6 1 | 146 | | -0.212878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007577 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.006748 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.021084 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.009226 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.019723 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015462 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.009438 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010459 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.007779 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013926 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024365 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.024314 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.028152 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.026274 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015894 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.006816 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.015905 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009175 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.009115 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.014497 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025717 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.027041 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.031030 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.030934 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018638 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.008962 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.006869 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.007731 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.013150 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.012643 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010156 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.007413 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.009100 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016244 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.015505 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.019264 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.016837 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.011504 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010669 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.009230 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016636 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.017248 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020646 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.019878 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.013069 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013160 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007751 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007626 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007259 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006984 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.008352 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.019765 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011566 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.011299 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008457 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.017500 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.011108 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008835 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010261 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007309 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.006778 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006896 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.007028 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008852 | | 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006569 | | 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006597 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008742 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007657 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018518 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011289 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007769 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013538 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008822 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.007746 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009332 | | 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.006652 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007577 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021403 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013590 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024613 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.016358 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006935 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.022744 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.014238 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007599 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013700 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009912 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.007661 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.012307 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007613 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.021684 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.013429 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.013297 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.006534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0816 % Double Excitation Contribution (+/-): 0.9326 % / 1.9858 % ||T1||/||T2|| : 5.7676 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 | | 0.754887 | | 3 1 | 2 4 | 95 | | -0.538399 | | 3 1 | 3 4 | 96 | | 0.222751 | | 3 1 | 4 4 | 97 | | -0.220655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006961 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009477 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007809 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010836 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009414 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008337 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009205 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025767 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012196 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025915 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013676 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014115 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024365 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.020947 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.025879 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022554 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027954 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024921 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028807 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012587 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014944 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014114 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016473 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008164 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009665 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008247 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010691 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016810 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007695 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017360 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013644 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008046 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009892 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009697 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017122 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017027 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.020029 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018968 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011480 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011420 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007524 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007956 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016053 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010430 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016496 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012863 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019844 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016104 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018974 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.009410 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011581 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009964 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011512 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007590 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006851 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007701 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007315 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019944 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012963 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013535 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007224 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006835 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010080 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.014485 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024884 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.026047 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028062 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.028680 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.014934 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016401 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009614 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010623 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007609 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007579 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007644 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013566 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023002 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.023854 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025256 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024986 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.012931 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013969 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008026 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008070 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008935 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015670 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.015324 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.018025 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016278 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010152 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.006833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3997 % Double Excitation Contribution (+/-): 0.7350 % / 1.8653 % ||T1||/||T2|| : 6.1203 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 | | -0.206029 | | 1 3 | 2 1 | 142 | | 0.792618 | | 1 3 | 4 1 | 144 | | -0.403040 | | 1 3 | 7 1 | 147 | | -0.257187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.033212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032251 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= 0.383255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300776 8.184536 2 0.348671 9.487819 3 0.383253 10.428841 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.888272304646833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3315 % Double Excitation Contribution (+/-): 0.7459 % / 1.9227 % ||T1||/||T2|| : 6.0394 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 | | 0.754428 | | 1 3 | 3 1 | 143 | | 0.504112 | | 1 3 | 6 1 | 146 | | -0.212878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007577 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.006748 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.021084 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.009226 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.019723 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015462 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.009438 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010459 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.007779 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013926 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024365 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.024314 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.028152 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.026274 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015894 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.006816 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.015905 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009175 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.009115 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.014497 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025717 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.027041 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.031030 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.030934 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018638 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.008962 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.006869 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.007731 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.013150 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.012643 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010156 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.007413 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.009100 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016244 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.015505 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.019264 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.016837 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.011504 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010669 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.009230 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016636 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.017248 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020646 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.019878 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.013069 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013160 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007751 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007626 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007259 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006984 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.008352 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.019765 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011566 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.011299 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008457 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.017500 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.011108 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008835 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010261 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007309 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.006778 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006896 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.007028 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008852 | | 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006569 | | 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006597 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008742 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007657 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018518 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011289 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007769 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013538 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008822 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.007746 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009332 | | 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.006652 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007577 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021403 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013590 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024613 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.016358 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006935 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.022744 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.014238 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007599 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013700 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009912 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.007661 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.012307 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007613 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.021684 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.013429 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.013297 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.006534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0816 % Double Excitation Contribution (+/-): 0.9326 % / 1.9858 % ||T1||/||T2|| : 5.7676 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 | | 0.754887 | | 3 1 | 2 4 | 95 | | -0.538399 | | 3 1 | 3 4 | 96 | | 0.222751 | | 3 1 | 4 4 | 97 | | -0.220655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006961 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009477 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007809 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010836 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009414 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008337 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009205 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025767 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012196 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025915 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013676 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014115 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024365 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.020947 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.025879 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022554 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027954 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024921 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028807 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012587 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014944 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014114 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016473 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008164 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009665 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008247 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010691 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016810 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007695 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017360 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013644 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008046 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009892 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009697 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017122 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017027 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.020029 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018968 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011480 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011420 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007524 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007956 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016053 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010430 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016496 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012863 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019844 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016104 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018974 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.009410 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011581 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009964 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011512 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007590 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006851 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007701 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007315 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019944 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012963 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013535 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007224 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006835 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010080 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.014485 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024884 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.026047 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028062 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.028680 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.014934 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016401 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009614 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010623 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007609 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007579 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007644 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013566 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023002 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.023854 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025256 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024986 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.012931 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013969 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008026 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008070 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008935 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015670 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.015324 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.018025 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016278 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010152 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.006833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3997 % Double Excitation Contribution (+/-): 0.7350 % / 1.8653 % ||T1||/||T2|| : 6.1203 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 | | -0.206028 | | 1 3 | 2 1 | 142 | | 0.792618 | | 1 3 | 4 1 | 144 | | -0.403040 | | 1 3 | 7 1 | 147 | | -0.257188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.033212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032251 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= 0.348671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300760 8.184089 2 0.348686 9.488219 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.922839523103960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3616 % Double Excitation Contribution (+/-): 0.7356 % / 1.9027 % ||T1||/||T2|| : 6.0747 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 | | 0.754567 | | 1 3 | 3 1 | 143 | | 0.504184 | | 1 3 | 6 1 | 146 | | -0.212887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007573 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.006645 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.020853 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.009156 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.019607 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015413 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.009413 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010441 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.007791 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013751 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024103 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.024084 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027934 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.026143 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015821 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.006804 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.015877 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009170 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.009117 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.014345 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025487 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.026835 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030834 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.030812 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018570 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.008947 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.006829 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.007704 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.013012 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.012573 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010125 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.007399 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008993 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016083 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.015366 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.019128 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.016758 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.011456 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010649 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.009137 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016493 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.017121 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020522 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.019802 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.013025 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013141 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007746 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007625 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007161 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006961 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.008278 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.019737 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011559 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.011299 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008469 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.017381 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.011035 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008812 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010248 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007314 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.006749 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006887 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006966 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008800 | | 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006514 | | 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006549 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008692 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007630 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018288 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011154 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007757 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013487 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008789 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.007722 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009315 | | 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.006638 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007573 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021134 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013429 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024389 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.016219 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006881 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.022611 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.014158 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007594 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013627 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009863 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.007663 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.012127 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007508 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.021448 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.013289 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.013270 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.006497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1178 % Double Excitation Contribution (+/-): 0.9191 % / 1.9631 % ||T1||/||T2|| : 5.8048 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 | | 0.755081 | | 3 1 | 2 4 | 95 | | -0.538460 | | 3 1 | 3 4 | 96 | | 0.222829 | | 3 1 | 4 4 | 97 | | -0.220586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006938 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009452 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007799 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010823 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009420 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008225 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009118 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025518 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012121 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025780 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013470 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013923 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024065 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.020705 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.025618 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022328 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027703 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024765 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028651 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.012511 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.014860 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014082 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016439 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008157 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009656 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008248 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010687 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.016664 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.007651 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.017279 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013610 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.008032 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009878 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009581 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016947 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016873 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019879 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018878 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.011426 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011399 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007521 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007831 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015879 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010320 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016346 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012757 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019698 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016013 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018885 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.009363 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.011527 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009943 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011491 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006804 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007586 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.006832 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007662 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007281 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019887 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.012935 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013516 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007218 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006832 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010093 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.014286 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024583 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.025783 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027809 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.028524 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.014852 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016368 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009605 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010620 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007600 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007557 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007625 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013352 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022685 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.023577 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024995 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024828 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.012848 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013936 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008018 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008070 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008808 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015482 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.015162 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017867 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016186 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010096 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.006791 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300733 8.183353 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.970792468377113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4009 % Double Excitation Contribution (+/-): 0.7221 % / 1.8771 % ||T1||/||T2|| : 6.1217 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 | | 0.754704 | | 1 3 | 3 1 | 143 | | 0.504257 | | 1 3 | 6 1 | 146 | | -0.212909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007565 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.006504 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.020549 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.009071 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.019456 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015350 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.009381 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010420 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.007804 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013527 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023766 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.023788 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027648 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.025969 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015721 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.006788 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.015834 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009157 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.009113 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.014149 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025188 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.026568 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030575 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.030652 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018479 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.008926 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.006776 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.007670 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.012827 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.012481 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010087 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.007385 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008852 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.015872 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.015184 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.018949 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.016654 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.011392 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010624 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.009017 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016309 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.016958 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020360 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.019705 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.012965 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013116 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007738 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007623 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007031 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006932 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.008180 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.019696 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011547 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.011296 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008480 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.017226 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.010942 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008783 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010232 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007320 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.006713 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006877 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006882 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008731 | | 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006488 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008629 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007595 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.017986 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010970 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007742 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013420 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008749 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.007688 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009293 | | 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.006624 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007565 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.020772 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013205 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024085 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.016029 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006806 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.022429 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.014049 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007581 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013522 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009795 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.007659 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011886 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007358 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.021134 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.013097 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.013226 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.006449 ******************************************************************************* -------------------------- 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= 0.445377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3724505916 10.1348961475 2 0.3738658233 10.1734065621 3 0.4447378939 12.1019337048 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.899074562860719 @@ 4 2 -106.897659331124117 @@ 4 3 -106.826787260528022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5363 % Double Excitation Contribution : 7.4637 % ||T1||/||T2|| : 3.5211 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 | | 0.531214 | | 2 3 | 2 1 | 97 | | -0.366496 | | 3 2 | 1 1 | 65 | | 0.531214 | | 3 2 | 2 1 | 66 | | -0.366496 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012286 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014154 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021600 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037119 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.039418 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043160 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.044666 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024444 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014028 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027543 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016014 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015514 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012270 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020615 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034228 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.035551 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038014 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.038245 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.020131 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011091 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022112 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012688 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012534 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015108 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025633 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025793 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030190 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.029164 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.018023 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018701 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010932 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.031001 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014285 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028331 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021698 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015045 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013540 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011337 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020615 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034228 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035550 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038014 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038245 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.020131 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011091 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022112 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018882 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017931 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014166 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018701 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010932 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011768 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.031001 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.014285 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028331 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021698 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.015045 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015078 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024211 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.023120 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027241 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.024743 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.015564 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015157 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011768 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012286 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014154 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012688 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012534 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021600 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037119 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039418 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043160 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044666 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024444 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014028 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027543 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015078 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024211 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.023120 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027241 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024743 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015564 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.013540 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011337 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.018882 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017931 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014166 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011543 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016014 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015514 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012270 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015157 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015108 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025633 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025793 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030190 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.029164 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.018023 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.192392 Printed all double excitations greater than 0.010928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7280 % Double Excitation Contribution : 7.2720 % ||T1||/||T2|| : 3.5709 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 | | 0.534126 | | 2 3 | 2 1 | 97 | | -0.364495 | | 3 2 | 1 1 | 65 | | -0.534126 | | 3 2 | 2 1 | 66 | | 0.364495 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012327 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014214 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.020642 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036493 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.039201 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042976 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.044704 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.024417 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.014095 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027582 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016035 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015531 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012300 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.020642 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034313 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.035688 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038179 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.038469 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.020249 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.011192 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022253 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012774 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012629 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012621 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023774 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024692 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029259 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.028566 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017669 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018399 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.031174 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014362 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028483 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021805 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015121 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013605 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011387 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020642 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034313 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035688 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038179 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038469 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.020249 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011192 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022253 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018752 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017808 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014064 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018399 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011136 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.031174 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.014362 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.028483 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021805 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015121 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014802 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023774 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.022858 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026894 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.024621 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015465 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015105 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011136 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012327 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014214 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012774 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012629 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020642 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036493 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039201 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042976 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044704 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024417 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014095 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027582 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014802 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023774 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022858 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026894 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024621 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015465 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.013605 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011387 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.018752 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.017808 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014064 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016035 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015531 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012300 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015105 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012621 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023774 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.024692 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029259 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.028566 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.010787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5094 % Double Excitation Contribution : 7.4906 % ||T1||/||T2|| : 3.5143 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 | | 0.398698 | | 2 3 | 2 1 | 97 | | 0.505838 | | 2 3 | 4 1 | 99 | | 0.204682 | | 3 2 | 1 1 | 65 | | 0.398701 | | 3 2 | 2 1 | 66 | | 0.505842 | | 3 2 | 4 1 | 68 | | 0.204684 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016669 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027334 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.030862 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031703 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034898 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.017294 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011966 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020950 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012136 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011720 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015967 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024184 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.028037 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027063 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029989 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.013549 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016668 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011568 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.013319 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.013245 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.018560 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035580 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035986 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.041453 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.041366 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.024069 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012450 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026128 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.015227 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014751 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011435 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015447 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.016453 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.012112 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.025502 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.012033 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022682 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017015 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012889 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015966 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024184 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.028037 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.027063 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029989 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.013549 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016668 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.027779 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.012683 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.025976 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020304 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013319 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.013245 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026128 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.015226 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014751 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011435 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.025502 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.012034 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022682 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017015 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.012889 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.013424 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016128 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.033476 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031788 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.037026 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.035017 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.020356 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021036 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.012106 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011932 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016669 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027333 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.030862 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031702 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034897 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.017293 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011966 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020949 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016128 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.033476 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031788 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.037026 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.035017 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.020356 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.027779 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.012683 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.025977 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020304 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015234 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012587 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.017453 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.014715 | | 2 1 3 1 | 21 42 1 3 | 116 154 | 57810 | -0.011077 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012136 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011720 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011568 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.013424 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021036 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.012106 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011932 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018560 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035579 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035986 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.041452 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.041366 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.024069 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012449 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015446 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.016453 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.012112 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015234 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012587 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.017453 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.014715 | | 3 2 2 2 | 3 1 1 1 | 67 225 | 66707 | -0.011077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.192364 Printed all double excitations greater than 0.010948 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= 0.444738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372450 10.134867 2 0.373865 10.173375 3 0.444736 12.101895 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.826788686422589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5363 % Double Excitation Contribution : 7.4637 % ||T1||/||T2|| : 3.5211 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 | | 0.531215 | | 2 3 | 2 1 | 97 | | -0.366494 | | 3 2 | 1 1 | 65 | | 0.531216 | | 3 2 | 2 1 | 66 | | -0.366494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012286 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014154 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021600 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037120 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.039418 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043160 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.044667 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024444 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014028 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027543 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016014 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015514 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012270 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020615 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034228 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.035551 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038014 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.038245 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.020131 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011091 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022112 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012688 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012534 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015108 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025633 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025793 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030190 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.029163 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.018023 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018701 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010932 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.031001 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014285 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028331 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021698 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015045 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013540 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011337 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020615 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034228 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035551 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038014 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038245 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.020131 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011091 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022112 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018882 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017931 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014166 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018701 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010932 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011768 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.031001 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.014285 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028331 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021698 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.015045 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015078 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024211 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.023120 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027241 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.024743 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.015564 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015156 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011768 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012286 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014154 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012688 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012534 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021600 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037120 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039418 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043160 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044667 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024444 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014028 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027543 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015078 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024211 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.023120 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027241 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024743 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015564 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.013540 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011337 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.018882 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017931 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014166 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011543 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016014 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015514 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012270 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015156 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015108 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025633 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025793 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030190 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.029163 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.018023 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.192392 Printed all double excitations greater than 0.010928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7280 % Double Excitation Contribution : 7.2720 % ||T1||/||T2|| : 3.5709 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 | | 0.534126 | | 2 3 | 2 1 | 97 | | -0.364495 | | 3 2 | 1 1 | 65 | | -0.534126 | | 3 2 | 2 1 | 66 | | 0.364495 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012327 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014214 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.020642 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036493 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.039201 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042976 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.044704 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.024417 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.014095 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027582 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016035 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015531 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012300 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.020642 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034313 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.035688 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038179 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.038469 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.020249 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.011192 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022253 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012774 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012629 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012621 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023774 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024692 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029259 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.028566 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017669 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018399 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.031174 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014362 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028483 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021805 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015121 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013605 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011387 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020642 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034313 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035688 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038179 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038469 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.020249 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011192 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022253 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018752 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017808 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014064 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018399 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011136 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.031174 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.014362 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.028483 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021805 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015121 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014802 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023774 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.022858 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026894 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.024621 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015465 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015105 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011136 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012327 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014214 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012774 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012629 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020642 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036493 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039201 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042976 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044704 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024417 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014095 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027582 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014802 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023774 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022858 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026894 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024621 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015465 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.013605 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011387 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.018752 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.017808 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014064 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016035 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015531 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012300 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015105 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012621 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023774 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.024692 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029259 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.028566 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.010787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5094 % Double Excitation Contribution : 7.4906 % ||T1||/||T2|| : 3.5143 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 | | 0.398696 | | 2 3 | 2 1 | 97 | | 0.505840 | | 2 3 | 4 1 | 99 | | 0.204683 | | 3 2 | 1 1 | 65 | | 0.398699 | | 3 2 | 2 1 | 66 | | 0.505844 | | 3 2 | 4 1 | 68 | | 0.204685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016669 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027333 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.030862 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031702 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034897 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.017293 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011966 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020949 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012136 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011720 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015966 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024184 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.028037 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027063 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029989 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.013549 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016668 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011568 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.013319 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.013245 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.018560 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035580 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035986 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.041453 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.041366 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.024069 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012450 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026128 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.015227 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014751 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011435 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015447 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.016453 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.012112 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.025502 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.012033 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022682 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017015 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012889 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015966 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024184 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.028036 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.027063 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029989 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.013549 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016668 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.027779 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.012683 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.025976 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020304 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013319 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.013245 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026128 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.015227 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014751 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011435 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.025502 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.012034 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022682 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017015 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.012889 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.013424 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016128 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.033476 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031789 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.037026 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.035017 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.020356 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021036 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.012106 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011932 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016669 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027333 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.030862 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031702 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034897 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.017293 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011966 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020949 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016128 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.033476 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031788 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.037026 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.035017 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.020356 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.027779 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.012683 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.025977 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020304 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015234 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012587 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.017453 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.014716 | | 2 1 3 1 | 21 42 1 3 | 116 154 | 57810 | -0.011077 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012136 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011720 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011568 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.013424 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021036 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.012106 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011932 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018560 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035579 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035986 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.041452 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.041366 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.024069 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012449 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015446 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.016453 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.012112 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015234 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012587 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.017453 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.014715 | | 3 2 2 2 | 3 1 1 1 | 67 225 | 66707 | -0.011077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.192364 Printed all double excitations greater than 0.010948 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= 0.373865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372433 10.134415 2 0.373840 10.172714 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.897684783111174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6733 % Double Excitation Contribution : 7.3267 % ||T1||/||T2|| : 3.5565 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 | | 0.531739 | | 2 3 | 2 1 | 97 | | -0.366676 | | 3 2 | 1 1 | 65 | | 0.531739 | | 3 2 | 2 1 | 66 | | -0.366676 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012231 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014127 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021222 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036521 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038864 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.042646 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.044344 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024279 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013981 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027477 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016001 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015519 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012304 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020183 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033552 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.034932 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037443 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.037887 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019950 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011046 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022040 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012673 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012537 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014924 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025311 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025482 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029893 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.028972 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017914 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018654 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010919 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.010846 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.030346 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014087 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028011 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021567 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.014971 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013504 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011372 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020183 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033552 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.034932 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037443 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.037887 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019950 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011046 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022040 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018512 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017745 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014085 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018654 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010919 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011711 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.030346 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.014087 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028011 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021567 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.014971 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014867 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023854 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.022779 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026919 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.024538 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.015445 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015107 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011711 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012231 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014127 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012673 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012537 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021222 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036521 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038864 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042646 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044344 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024279 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013981 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027477 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014867 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023854 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022779 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026919 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024538 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015445 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.013504 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011372 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.018512 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017745 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014085 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011482 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016001 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015519 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012304 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015107 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014924 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025311 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025482 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029893 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.028972 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017914 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.010846 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.010827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8678 % Double Excitation Contribution : 7.1322 % ||T1||/||T2|| : 3.6085 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 | | 0.534656 | | 2 3 | 2 1 | 97 | | -0.364661 | | 3 2 | 1 1 | 65 | | -0.534656 | | 3 2 | 2 1 | 66 | | 0.364661 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010775 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010775 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010775 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010775 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012269 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014186 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.020200 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035856 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.038633 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042452 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.044378 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.024250 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.014046 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027516 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016023 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015538 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012335 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.020200 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033623 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.035059 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037598 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.038106 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.020066 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.011146 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022181 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012760 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012634 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012348 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023402 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024368 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028949 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.028373 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017558 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018351 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.010741 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.030515 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014165 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028161 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021675 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015049 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013570 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011425 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020200 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033623 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035059 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037598 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038106 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.020066 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011146 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022181 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018387 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017623 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013983 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018351 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010741 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011086 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.030515 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.014165 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.028161 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021675 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015049 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014582 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023402 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.022510 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026562 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.024413 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015345 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015054 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011086 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012269 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014186 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012760 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012634 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020200 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035856 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038633 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042452 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044378 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024250 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014046 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027516 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014582 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023402 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022510 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026562 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024413 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015345 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.013570 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011425 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.018387 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.017623 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013983 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016023 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015538 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012335 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015054 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012348 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023402 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.024368 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028949 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.028373 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.192736 Printed all double excitations greater than 0.010682 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372436 10.134491 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.899089468748357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6764 % Double Excitation Contribution : 7.3236 % ||T1||/||T2|| : 3.5573 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 | | 0.531737 | | 2 3 | 2 1 | 97 | | -0.366687 | | 3 2 | 1 1 | 65 | | 0.531737 | | 3 2 | 2 1 | 66 | | -0.366687 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012228 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014123 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021216 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036511 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038852 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.042635 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.044335 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024275 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013978 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027474 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015999 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015518 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012303 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020174 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033540 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.034920 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037434 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.037879 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019947 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011044 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022037 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012671 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012535 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014921 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025306 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025476 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029886 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.028967 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017911 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018652 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010918 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.010846 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.030333 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014084 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028003 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021562 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.014969 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.013502 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011371 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020174 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033540 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.034920 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037434 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.037879 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019947 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011044 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022037 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018505 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017740 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014082 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018652 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010918 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011710 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.030333 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.014084 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028003 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021562 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.014969 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014862 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023847 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.022774 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026912 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.024533 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.015442 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015105 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011710 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012228 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014123 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012671 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012535 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021216 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036511 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038852 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042635 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044335 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024275 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013978 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027474 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014862 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023847 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022774 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026912 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.024533 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.015442 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.013502 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011371 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.018505 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017740 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014082 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011483 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.015999 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015518 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012303 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015105 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014921 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025306 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025476 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029886 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.028967 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017911 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.010846 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.192537 Printed all double excitations greater than 0.010825 ******************************************************************************* -------------------------- 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= 0.443669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3693218241 10.0497580529 2 0.3735208704 10.1640199144 3 0.4433093258 12.0630603877 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.902203330363804 @@ 4 2 -106.898004284089751 @@ 4 3 -106.828215828690688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5852 % Double Excitation Contribution (+/-): 0.6005 % / 1.8143 % ||T1||/||T2|| : 6.3570 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 | | 0.529498 | | 2 3 | 2 1 | 97 | | -0.384328 | | 3 2 | 1 1 | 65 | | 0.529502 | | 3 2 | 2 1 | 66 | | -0.384329 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007038 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010158 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017982 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019344 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021242 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022139 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012121 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006987 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013703 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007979 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007741 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009086 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009228 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016116 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013776 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017198 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014848 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018487 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016394 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018842 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008232 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009906 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009213 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010950 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006295 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006229 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006574 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012346 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012950 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015269 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015098 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009293 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009759 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.014080 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015381 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006371 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.007091 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.012613 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.014082 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009501 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010795 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006331 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007476 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006751 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009086 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016116 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.017198 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018487 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018842 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009906 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010950 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008922 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009827 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008315 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009371 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006466 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007418 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009759 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006322 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.014080 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015381 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006371 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007091 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012613 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014082 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009501 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010795 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006331 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007476 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010817 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006847 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011119 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008625 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013402 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010645 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012595 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006292 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007896 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006570 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007814 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006322 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007038 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006295 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006229 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010158 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017982 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019344 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021242 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022139 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012121 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006987 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013703 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009227 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010817 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011119 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013402 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012595 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007896 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006751 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008922 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009827 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008315 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009371 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006466 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007418 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007979 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007741 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007814 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006574 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012346 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012950 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015269 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015098 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009293 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013776 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006847 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014848 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008625 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016394 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010645 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008232 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006292 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009213 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.006216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4643 % Double Excitation Contribution (+/-): 0.6357 % / 1.9000 % ||T1||/||T2|| : 6.1998 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 | | -0.546149 | | 2 3 | 2 1 | 97 | | 0.374518 | | 3 2 | 1 1 | 65 | | 0.546138 | | 3 2 | 2 1 | 66 | | -0.374511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007269 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011070 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019041 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020248 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022174 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022987 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012581 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007234 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014188 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008253 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008001 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009460 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009939 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016754 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014632 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017858 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015737 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019144 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017311 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019479 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008672 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010204 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009688 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011275 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006471 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006391 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007640 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012977 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013154 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015353 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014953 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009221 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009607 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014583 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015930 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.006600 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007338 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.013040 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.014560 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009815 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011149 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006554 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007730 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006959 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009460 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016755 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017858 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019145 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019479 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010205 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011275 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008714 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009616 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008106 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009153 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007235 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009607 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.014583 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015930 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006600 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007338 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013040 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014560 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009814 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011148 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006554 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007729 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010760 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007011 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010947 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008872 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013252 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010843 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012286 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006477 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007739 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006685 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007592 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007269 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006471 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006391 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011070 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019041 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.020249 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022175 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022988 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012581 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007234 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014188 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009939 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010761 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010948 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013252 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012286 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007739 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006959 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008714 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009615 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008105 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009153 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007235 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008253 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008002 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007592 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007641 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012977 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013154 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015353 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014953 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009220 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.014632 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007011 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015737 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008872 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017311 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010843 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.008672 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006476 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009688 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.006370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3289 % Double Excitation Contribution (+/-): 0.7542 % / 1.9169 % ||T1||/||T2|| : 6.0364 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 | | 0.428953 | | 2 3 | 2 1 | 97 | | 0.499333 | | 2 3 | 4 1 | 99 | | 0.214522 | | 3 2 | 1 1 | 65 | | 0.429250 | | 3 2 | 2 1 | 66 | | 0.499707 | | 3 2 | 4 1 | 68 | | 0.214678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008574 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015352 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.016584 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017439 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018801 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009446 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011298 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006538 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007755 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.020940 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014240 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013676 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015062 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016489 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015218 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014595 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016209 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006740 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007523 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007638 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009033 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006576 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010031 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016224 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017749 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019738 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.020314 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.011662 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012834 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.007504 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007297 | | 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | -0.006954 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012649 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013673 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010968 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012175 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008098 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009144 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.006890 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007750 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014230 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015051 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015207 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016198 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007517 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009027 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.012460 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.013661 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.011392 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.012789 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008725 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010001 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006571 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012824 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.007499 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007292 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.012658 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.013683 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010976 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012183 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008104 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009151 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006894 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.006608 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009698 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014157 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.014738 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015681 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010306 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.017132 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.014852 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.017081 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007500 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009716 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008560 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010266 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008567 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015342 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016572 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017427 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018788 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009439 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011290 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.020925 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009691 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014146 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015669 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.017119 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.017068 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009708 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.012469 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.013671 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.011401 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.012799 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008731 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010009 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.006634 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.008003 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.007587 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.006603 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010258 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010024 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016211 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017735 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019722 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.020298 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.011653 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013667 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.014727 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016477 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010298 | | 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | -0.006948 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.006629 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007997 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014585 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.014840 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006735 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007494 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.007581 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007632 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.006537 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= 0.443309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369319 10.049675 2 0.373518 10.163936 3 0.443306 12.062969 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.828219179537612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5852 % Double Excitation Contribution (+/-): 0.6005 % / 1.8143 % ||T1||/||T2|| : 6.3570 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 | | 0.529500 | | 2 3 | 2 1 | 97 | | -0.384326 | | 3 2 | 1 1 | 65 | | 0.529504 | | 3 2 | 2 1 | 66 | | -0.384326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007038 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010158 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017982 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019344 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021242 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022139 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012121 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006987 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013703 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007979 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007741 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009086 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009228 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016116 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013776 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017198 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014849 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018487 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016394 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018842 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008232 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009906 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009213 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010950 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006295 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006229 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006574 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012346 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012950 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015269 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015098 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009293 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009759 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.014080 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015381 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006371 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.007091 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.012613 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.014082 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009501 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010795 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006331 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007476 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006751 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009086 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016116 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.017198 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018487 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018842 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009906 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010950 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008922 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009827 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008315 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009371 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006466 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007418 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009759 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006322 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.014080 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015381 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006371 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007091 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012613 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014082 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009501 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010795 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006331 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007476 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010817 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006847 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011119 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008625 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013402 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010645 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012595 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006292 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007896 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006570 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007814 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006322 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007038 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006295 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006229 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010158 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017982 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019344 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021242 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022139 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012121 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006987 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013703 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009227 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010817 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011119 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013402 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012595 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007896 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006751 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008922 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009827 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008315 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009371 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006466 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007418 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007979 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007741 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007814 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006574 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012346 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012950 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015269 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015098 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009293 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013776 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006847 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014848 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008625 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016394 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010645 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008232 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006292 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009213 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.006216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4643 % Double Excitation Contribution (+/-): 0.6357 % / 1.9000 % ||T1||/||T2|| : 6.1998 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 | | -0.546149 | | 2 3 | 2 1 | 97 | | 0.374518 | | 3 2 | 1 1 | 65 | | 0.546138 | | 3 2 | 2 1 | 66 | | -0.374511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007269 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011070 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019041 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020248 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022174 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022987 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012581 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007234 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014188 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008253 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008001 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009460 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009939 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016754 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014632 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017858 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015737 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019144 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017311 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019479 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008672 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010204 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009688 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011275 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006471 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006391 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007640 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012977 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013154 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015353 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014953 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009221 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009607 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014583 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015930 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.006600 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007338 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.013040 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.014560 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009815 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011149 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006554 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007730 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006959 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009460 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016755 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017858 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019145 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019479 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010205 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011275 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008714 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009616 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008106 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009153 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007235 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009607 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.014583 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015930 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006600 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007338 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013040 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014560 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009814 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011148 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006554 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007729 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010760 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007011 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010947 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008872 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013252 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010843 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012286 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006477 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007739 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006685 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007592 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007269 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006471 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006391 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011070 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019041 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.020249 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022175 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022988 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012581 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007234 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014188 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009939 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010761 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010948 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013252 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012286 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007739 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006959 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008714 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009615 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008105 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009153 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007235 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008253 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008002 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007592 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007641 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012977 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013154 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015353 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014953 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009220 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.014632 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007011 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015737 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008872 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017311 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010843 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.008672 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006476 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009688 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.006370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3289 % Double Excitation Contribution (+/-): 0.7542 % / 1.9169 % ||T1||/||T2|| : 6.0364 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 | | 0.428949 | | 2 3 | 2 1 | 97 | | 0.499336 | | 2 3 | 4 1 | 99 | | 0.214523 | | 3 2 | 1 1 | 65 | | 0.429247 | | 3 2 | 2 1 | 66 | | 0.499709 | | 3 2 | 4 1 | 68 | | 0.214679 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008574 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015352 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.016584 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017439 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018801 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009446 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011298 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006538 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007755 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.020940 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014240 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013676 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015061 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016489 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015218 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014595 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016209 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006740 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007523 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007638 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009033 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006576 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010031 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016224 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017749 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019738 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.020314 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.011662 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012834 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.007504 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007297 | | 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | -0.006954 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012649 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013673 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010968 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012175 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008098 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009144 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.006889 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007750 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014230 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015051 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015207 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016198 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007517 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009027 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.012460 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.013661 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.011392 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.012789 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008725 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010001 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006571 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012825 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.007499 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007292 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.012657 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.013683 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010975 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012183 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008104 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009151 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006894 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.006608 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009698 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014157 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.014738 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015681 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010306 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.017132 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.014852 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.017082 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007500 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009716 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008560 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010266 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008567 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015342 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016572 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017427 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018788 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009439 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011290 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.020925 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009691 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014146 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015669 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.017119 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.017068 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009708 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.012469 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.013672 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.011401 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.012799 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008731 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010009 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.006634 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.008003 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.007587 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.006603 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010258 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010024 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016211 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017735 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019723 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.020298 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.011653 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013667 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.014727 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016477 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010298 | | 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | -0.006948 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.006629 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007997 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014585 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.014840 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006735 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007494 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.007581 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007632 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.006537 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= 0.373518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369268 10.048287 2 0.373490 10.163176 Converged root to diff. 0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.898035303584379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6353 % Double Excitation Contribution (+/-): 0.5864 % / 1.7783 % ||T1||/||T2|| : 6.4256 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 | | 0.529711 | | 2 3 | 2 1 | 97 | | -0.384375 | | 3 2 | 1 1 | 65 | | 0.529714 | | 3 2 | 2 1 | 66 | | -0.384376 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007022 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009938 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017662 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019059 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020975 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021969 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012032 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006961 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013663 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007967 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007739 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008837 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009001 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015761 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013488 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.016886 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014577 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018195 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016203 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018660 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008140 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009811 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009171 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010909 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006284 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006227 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006430 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012148 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012777 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015104 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014994 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009233 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009731 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013744 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015060 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006268 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.006994 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.012447 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.013921 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009431 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010728 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006291 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007437 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006731 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008837 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015760 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016886 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018195 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018660 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009811 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010909 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008727 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009641 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008217 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009276 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006423 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007377 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009731 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006289 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.013745 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015060 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006268 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.006994 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012448 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013922 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009431 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010728 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006291 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007437 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010605 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006715 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010938 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008492 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013228 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010529 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012490 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006233 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007833 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006541 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007788 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006289 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007022 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006284 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006227 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009938 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017662 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019059 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020975 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021969 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012031 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006961 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013662 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009001 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010605 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010938 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013228 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012490 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007833 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006731 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008727 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009641 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008217 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009276 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006423 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007377 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007967 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007739 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007788 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006430 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012148 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012777 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015104 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014994 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009233 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013488 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006715 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014577 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008492 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016203 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010529 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008140 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006233 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009171 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.006151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5166 % Double Excitation Contribution (+/-): 0.6205 % / 1.8629 % ||T1||/||T2|| : 6.2663 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 | | -0.546402 | | 2 3 | 2 1 | 97 | | 0.374524 | | 3 2 | 1 1 | 65 | | 0.546400 | | 3 2 | 2 1 | 66 | | -0.374523 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007252 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010869 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018727 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019958 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021904 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022812 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012492 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007206 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014148 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008243 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008002 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006340 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009207 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009700 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016392 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014329 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017536 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015454 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018846 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017112 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019289 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008576 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010108 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009646 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011234 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006460 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006391 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007539 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012802 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012988 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015192 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014848 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009161 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009578 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014232 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015593 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.006494 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007237 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.012866 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.014392 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009742 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011078 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006514 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007690 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006938 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009207 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016392 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017536 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018846 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019289 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010108 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011234 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008518 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009427 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008006 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009056 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007192 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009578 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.014232 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015593 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006494 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007237 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012866 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014392 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009742 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011078 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006514 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007690 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010557 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006877 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010771 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008738 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013083 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010727 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012180 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006415 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007675 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006654 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007563 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007252 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006460 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006391 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010869 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018727 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019958 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021904 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022812 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012492 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007206 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014148 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009700 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010558 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010771 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013083 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012180 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007675 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006938 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008518 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009427 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008006 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009056 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007192 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008243 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008002 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006340 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007563 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007539 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012802 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012988 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015192 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014848 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009161 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.014329 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006877 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015454 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008738 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017112 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010727 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.008576 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006415 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009646 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.006304 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369278 10.048568 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.902247054987171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6384 % Double Excitation Contribution (+/-): 0.5855 % / 1.7761 % ||T1||/||T2|| : 6.4299 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 | | 0.529705 | | 2 3 | 2 1 | 97 | | -0.384391 | | 3 2 | 1 1 | 65 | | 0.529708 | | 3 2 | 2 1 | 66 | | -0.384391 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007018 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009924 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017643 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019041 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020959 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021957 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012027 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006958 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013659 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007966 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007738 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008825 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008990 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015741 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013472 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.016867 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014563 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018180 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016191 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018648 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008136 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009808 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009168 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010906 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006283 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006226 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006421 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012137 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012769 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015095 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014988 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009230 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009729 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013728 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015041 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006263 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.006987 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.012437 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.013910 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009425 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010721 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006288 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007434 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006728 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008825 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015741 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016867 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018180 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018648 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009808 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010906 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008720 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009632 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008211 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009270 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006419 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007372 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009729 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006288 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.013728 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.015041 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006263 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.006987 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012437 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013910 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009425 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010721 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006288 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007434 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010595 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006708 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010929 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008483 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013218 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010522 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012483 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006229 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007830 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006538 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007785 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006288 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007018 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006283 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006226 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009924 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017643 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019041 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020959 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021957 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012027 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006958 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013659 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008990 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010595 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010929 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013218 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012483 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007830 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006728 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008720 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009632 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008211 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009270 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006419 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007372 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007966 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007738 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007785 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006421 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012137 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012769 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015095 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014988 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009230 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013472 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006708 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014563 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008483 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016191 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010522 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008136 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006229 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009168 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.006147 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8899035376 Total MP2 energy: -107.2598136329 Total CC2 energy: -107.2631613582 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2445157 | 6.65361 | 53664.997 | 92.70 | | ^1A1 | 2 | 0.3244637 | 8.82911 | 71211.541 | 92.56 | | ^1A1 | 3 | 0.3455311 | 9.40238 | 75835.318 | 93.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2437594 | 6.63303 | 53498.996 | 97.11 | | ^3A1 | 2 | 0.3222587 | 8.76910 | 70727.600 | 97.07 | | ^3A1 | 3 | 0.3393081 | 9.23304 | 74469.520 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2762189 | 7.51630 | 60623.034 | 92.99 | | ^1B1 | 2 | 0.3154063 | 8.58264 | 69223.670 | 92.64 | | ^1B1 | 3 | 0.3559281 | 9.68529 | 78117.177 | 93.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2751768 | 7.48794 | 60394.315 | 97.53 | | ^3B1 | 2 | 0.3143468 | 8.55381 | 68991.153 | 97.12 | | ^3B1 | 3 | 0.3542158 | 9.63870 | 77741.373 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2762189 | 7.51630 | 60623.034 | 92.99 | | ^1B2 | 2 | 0.3154063 | 8.58264 | 69223.670 | 92.64 | | ^1B2 | 3 | 0.3559281 | 9.68529 | 78117.177 | 93.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2751768 | 7.48794 | 60394.315 | 97.53 | | ^3B2 | 2 | 0.3143468 | 8.55381 | 68991.153 | 97.12 | | ^3B2 | 3 | 0.3542158 | 9.63870 | 77741.373 | 97.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3455318 | 9.40240 | 75835.462 | 93.01 | | ^1A2 | 2 | 0.3467288 | 9.43497 | 76098.168 | 93.20 | | ^1A2 | 3 | 0.4127851 | 11.23245 | 90595.851 | 92.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3435721 | 9.34907 | 75405.349 | 97.59 | | ^3A2 | 2 | 0.3464511 | 9.42741 | 76037.227 | 97.46 | | ^3A2 | 3 | 0.4114867 | 11.19712 | 90310.889 | 97.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0186456372 2 ^1A1 -106.9386977004 3 ^1A1 -106.9176302243 1 ^3A1 -107.0194019959 2 ^3A1 -106.9409026962 3 ^3A1 -106.9238532558 1 ^1B1 -106.9869424881 2 ^1B1 -106.9477551082 3 ^1B1 -106.9072333068 1 ^3B1 -106.9879846073 2 ^3B1 -106.9488145306 3 ^3B1 -106.9089455973 1 ^1B2 -106.9869424881 2 ^1B2 -106.9477551082 3 ^1B2 -106.9072333068 1 ^3B2 -106.9879846073 2 ^3B2 -106.9488145306 3 ^3B2 -106.9089455973 1 ^1A2 -106.9176295673 2 ^1A2 -106.9164325907 3 ^1A2 -106.8503762861 1 ^3A2 -106.9195893056 2 ^3A2 -106.9167102550 3 ^3A2 -106.8516746675 Total SCF energy: -106.8899035376 Total RSTAR energy: -107.2631613582 Total CCSD energy: -107.2615681502 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2826778 | 7.69205 | 62040.611 | 95.53 | | ^1A1 | 2 | 0.3651423 | 9.93603 | 80139.478 | 95.61 | | ^1A1 | 3 | 0.3727678 | 10.14353 | 81813.070 | 95.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2805810 | 7.63500 | 61580.405 | 98.40 | | ^3A1 | 2 | 0.3597135 | 9.78830 | 78947.986 | 98.56 | | ^3A1 | 3 | 0.3633545 | 9.88738 | 79747.103 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3046204 | 8.28914 | 66856.442 | 95.42 | | ^1B1 | 2 | 0.3529895 | 9.60533 | 77472.248 | 95.61 | | ^1B1 | 3 | 0.3862593 | 10.51065 | 84774.117 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3011272 | 8.19409 | 66089.779 | 98.52 | | ^3B1 | 2 | 0.3507406 | 9.54414 | 76978.666 | 98.47 | | ^3B1 | 3 | 0.3834522 | 10.43427 | 84158.032 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3046204 | 8.28914 | 66856.442 | 95.42 | | ^1B2 | 2 | 0.3529895 | 9.60533 | 77472.248 | 95.61 | | ^1B2 | 3 | 0.3862593 | 10.51065 | 84774.117 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3011272 | 8.19409 | 66089.779 | 98.52 | | ^3B2 | 2 | 0.3507406 | 9.54414 | 76978.666 | 98.47 | | ^3B2 | 3 | 0.3834522 | 10.43427 | 84158.032 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3727682 | 10.14354 | 81813.166 | 95.46 | | ^1A2 | 2 | 0.3741292 | 10.18057 | 82111.868 | 95.68 | | ^1A2 | 3 | 0.4453767 | 12.11932 | 97748.879 | 95.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3689016 | 10.03832 | 80964.547 | 98.62 | | ^3A2 | 2 | 0.3736198 | 10.16671 | 82000.076 | 98.54 | | ^3A2 | 3 | 0.4436695 | 12.07286 | 97374.198 | 98.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9788903256 2 ^1A1 -106.8964258183 3 ^1A1 -106.8888003720 1 ^3A1 -106.9809871753 2 ^3A1 -106.9018546570 3 ^3A1 -106.8982136102 1 ^1B1 -106.9569477859 2 ^1B1 -106.9085786115 3 ^1B1 -106.8753088497 1 ^3B1 -106.9604409592 2 ^3B1 -106.9108275353 3 ^3B1 -106.8781159403 1 ^1B2 -106.9569477859 2 ^1B2 -106.9085786115 3 ^1B2 -106.8753088497 1 ^3B2 -106.9604409592 2 ^3B2 -106.9108275353 3 ^3B2 -106.8781159403 1 ^1A2 -106.8887999345 2 ^1A2 -106.8874389492 3 ^1A2 -106.8161914840 1 ^3A2 -106.8926665248 2 ^3A2 -106.8879483108 3 ^3A2 -106.8178986547 Total SCF energy: -106.8899035376 Total RSTAR energy: -107.2615681502 Total CC3 energy: -107.2715251545 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2789389 | 7.59031 | 61220.016 | 91.97 | | ^1A1 | 2 | 0.3622574 | 9.85753 | 79506.306 | 92.08 | | ^1A1 | 3 | 0.3724347 | 10.13446 | 81739.958 | 92.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2773356 | 7.54668 | 60868.123 | 96.86 | | ^3A1 | 2 | 0.3584584 | 9.75415 | 78672.525 | 97.07 | | ^3A1 | 3 | 0.3638078 | 9.89971 | 79846.582 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3032152 | 8.25091 | 66548.048 | 92.39 | | ^1B1 | 2 | 0.3504682 | 9.53673 | 76918.888 | 92.22 | | ^1B1 | 3 | 0.3856734 | 10.49471 | 84645.535 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3007327 | 8.18335 | 66003.195 | 97.40 | | ^3B1 | 2 | 0.3486856 | 9.48822 | 76527.650 | 97.12 | | ^3B1 | 3 | 0.3832528 | 10.42884 | 84114.277 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3032152 | 8.25091 | 66548.048 | 92.39 | | ^1B2 | 2 | 0.3504682 | 9.53673 | 76918.888 | 92.22 | | ^1B2 | 3 | 0.3856734 | 10.49471 | 84645.535 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3007327 | 8.18335 | 66003.195 | 97.40 | | ^3B2 | 2 | 0.3486856 | 9.48822 | 76527.650 | 97.12 | | ^3B2 | 3 | 0.3832528 | 10.42884 | 84114.277 | 97.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3724357 | 10.13449 | 81740.184 | 92.68 | | ^1A2 | 2 | 0.3738404 | 10.17271 | 82048.477 | 92.87 | | ^1A2 | 3 | 0.4447365 | 12.10189 | 97608.371 | 92.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3692781 | 10.04857 | 81047.174 | 97.64 | | ^3A2 | 2 | 0.3734899 | 10.16318 | 81971.547 | 97.52 | | ^3A2 | 3 | 0.4433060 | 12.06297 | 97294.415 | 97.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9925862343 2 ^1A1 -106.9092677640 3 ^1A1 -106.8990904990 1 ^3A1 -106.9941895773 2 ^3A1 -106.9130667541 3 ^3A1 -106.9077173539 1 ^1B1 -106.9683099327 2 ^1B1 -106.9210569120 3 ^1B1 -106.8858517140 1 ^3B1 -106.9707924684 2 ^3B1 -106.9228395231 3 ^3B1 -106.8882723046 1 ^1B2 -106.9683099327 2 ^1B2 -106.9210569120 3 ^1B2 -106.8858517140 1 ^3B2 -106.9707924684 2 ^3B2 -106.9228395231 3 ^3B2 -106.8882723046 1 ^1A2 -106.8990894687 2 ^1A2 -106.8976847831 3 ^1A2 -106.8267886864 1 ^3A2 -106.9022470550 2 ^3A2 -106.8980353036 3 ^3A2 -106.8282191795 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 50517.792 16186.382 Date and time (Linux) : Thu Jan 23 02:50:53 2020 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 2 minutes 5 seconds Total wall time used in DALTON: 4 hours 29 minutes 48 seconds Date and time (Linux) : Thu Jan 23 02:50:53 2020 Host name : nazare078.cluster