************************************************************************ *************** 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 2.300 ******************************************************************* *********** 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 0.62030285 Isotope 1 3 : 0.00000000 0.00000000 -1.67969715 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 -1.6796971471 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.590161 0.000000 1.000000 0.000000 IC 7.590161 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 66583.44 MHz ( 2.220984 cm-1) @ Nuclear repulsion energy : 11.739130434783 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 0.54363424 1.38178031 4.60912299 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.18 seconds Total CPU time used in HERMIT: 4.47 seconds Total wall time used in HERMIT: 1.13 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383288 -2.576268 -1.558616 -0.685604 -0.180306 -0.105117 Huckel EWMO eigenvalues for symmetry : 2 -0.739660 -0.120340 Huckel EWMO eigenvalues for symmetry : 3 -0.739660 -0.120340 ********************************************************************** *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 1.14 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -106.789255385 1.97D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.969566 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.900772071 7.81D-01 -1.12D-01 4 1 1 0 Virial theorem: -V/T = 2.005260 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.921609336 1.56D-01 -2.08D-02 4 1 1 0 Virial theorem: -V/T = 1.992010 @ MULPOP Li 0.55; F -0.55; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.923543646 3.06D-02 -1.93D-03 4 1 1 0 Virial theorem: -V/T = 1.993909 @ MULPOP Li 0.52; F -0.52; ----------------------------------------------------------------------------- @ 5 -106.923743491 7.16D-03 -2.00D-04 4 1 1 0 Virial theorem: -V/T = 1.993864 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 6 -106.923755964 1.58D-03 -1.25D-05 4 1 1 0 Virial theorem: -V/T = 1.993879 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 7 -106.923756541 2.58D-04 -5.77D-07 4 1 1 0 Virial theorem: -V/T = 1.993883 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 8 -106.923756549 3.02D-05 -8.51D-09 4 1 1 0 Virial theorem: -V/T = 1.993883 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 9 -106.923756549 4.14D-06 -1.35D-10 4 1 1 0 Virial theorem: -V/T = 1.993883 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 10 -106.923756549 8.36D-07 -2.15D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.923756549440 8.36D-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 -26.12418708 -2.39567830 -1.41236816 -0.53265024 0.00132465 0.04816892 0.06132341 0.13719115 0.17191386 0.18876044 0.22041354 0.35089453 0.43597080 0.44870164 0.46712134 0.50914755 0.61540150 0.73755205 0.83744378 0.93449449 1.00704011 1.08853017 1.21598809 1.25856516 2 B1 -0.52224321 0.03442842 0.11805061 0.19810166 0.31475155 0.46343306 0.49657962 0.58278232 0.68114408 0.94588807 1.10268730 1.25737909 1.36709123 1.37212119 1.48003248 1.57047702 1.94933443 2.55294284 3.14693131 4.38836029 4.78437060 3 B2 -0.52224321 0.03442842 0.11805061 0.19810166 0.31475155 0.46343306 0.49657962 0.58278232 0.68114408 0.94588807 1.10268730 1.25737909 1.36709123 1.37212119 1.48003248 1.57047702 1.94933443 2.55294284 3.14693131 4.38836029 4.78437060 4 A2 0.17191386 0.46712134 0.50914755 1.00704011 1.21598809 1.25856516 1.33563203 1.99771486 2.34951237 4.84299308 5.91028544 12.08537847 12.09288184 15.22474689 15.54900480 31.86355383 E(LUMO) : 0.00132465 au (symmetry 1) - E(HOMO) : -0.52224321 au (symmetry 2) ------------------------------------------ gap : 0.52356786 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.310 0.852 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.923756549440 @ Nuclear repulsion: 11.739130434783 @ Electronic energy: -118.662886984222 @ Final gradient norm: 0.000000835849 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 0.0000 0.9902 0.1236 -0.0433 -0.0045 -0.0396 -0.0459 2 Li :s 0.0001 0.0235 -0.1044 0.2059 -0.1008 -0.0834 0.0559 3 Li :s 0.0004 0.0298 -0.0887 0.1071 -10.7940 -13.3184 -36.0375 4 Li :s 0.0007 -0.0525 0.0212 -0.0515 19.0610 25.5834 63.1738 5 Li :s -0.0000 0.0021 -0.0011 0.0027 -2.7607 -2.9046 -6.1828 6 Li :pz -0.0000 -0.0138 -0.0647 0.1356 0.0211 -0.0069 -0.0301 7 Li :pz 0.0006 -0.0501 0.0670 -0.0097 -0.0690 1.4588 -0.7109 8 Li :pz -0.0000 -0.0004 -0.0009 -0.0229 -0.0305 0.9978 -1.0032 9 Li :pz 0.0000 -0.0000 0.0002 0.0014 0.4751 -1.3512 0.7021 10 Li :dxx 0.0000 -0.0003 0.0030 -0.0103 0.0338 -0.0230 0.0820 11 Li :dyy 0.0000 -0.0003 0.0030 -0.0103 0.0338 -0.0230 0.0820 12 Li :dzz -0.0000 -0.0078 -0.0120 0.0198 -0.0267 0.3453 -0.0779 13 Li :dxx -0.0002 -0.0031 0.0111 -0.0092 -0.1441 -0.1536 -0.2925 14 Li :dyy -0.0002 -0.0031 0.0111 -0.0092 -0.1441 -0.1536 -0.2925 15 Li :dzz 0.0000 -0.0026 0.0182 -0.0015 0.0129 -0.8159 -0.0892 16 Li :dxx -0.0001 0.0069 -0.0014 0.0062 -2.0640 -2.9025 -6.9109 17 Li :dyy -0.0001 0.0069 -0.0014 0.0062 -2.0640 -2.9025 -6.9109 18 Li :dzz -0.0001 0.0076 -0.0045 -0.0119 -2.1200 -2.7098 -6.8937 19 Li :fxxz 0.0000 0.0040 -0.0071 0.0006 0.0105 -0.0883 0.0412 20 Li :fyyz 0.0000 0.0040 -0.0071 0.0006 0.0105 -0.0883 0.0412 21 Li :fzzz 0.0000 0.0011 -0.0127 0.0124 -0.0050 0.0210 -0.0221 22 Li :fxxz -0.0000 0.0034 -0.0053 0.0034 0.0202 -0.1768 0.0954 23 Li :fyyz -0.0000 0.0034 -0.0053 0.0034 0.0202 -0.1768 0.0954 24 Li :fzzz -0.0000 0.0039 -0.0064 -0.0003 0.0246 -0.1918 0.1088 25 Li :g500 0.0000 0.0004 -0.0002 -0.0002 0.0073 -0.0068 0.0136 26 Li :g500 0.0000 0.0007 -0.0003 -0.0005 0.0147 -0.0135 0.0273 27 Li :g500 0.0000 0.0005 -0.0014 -0.0011 0.0018 0.0513 0.0060 28 Li :g500 0.0000 0.0004 -0.0002 -0.0002 0.0073 -0.0068 0.0136 29 Li :g500 0.0000 0.0005 -0.0014 -0.0011 0.0018 0.0513 0.0060 30 Li :g500 0.0000 -0.0003 -0.0024 0.0008 -0.0083 0.0751 -0.0183 31 F :s 1.0018 -0.0018 0.0081 0.0017 -0.0008 0.0017 -0.0022 32 F :s 0.0076 0.0939 -0.9389 -0.0403 0.0205 0.0428 -0.0351 33 F :s 0.0003 -0.0027 -0.0005 -0.0197 0.0121 -0.0253 0.0290 34 F :s -0.0025 -0.0000 0.0029 0.0083 0.0209 -0.0075 0.0308 35 F :s -0.0045 0.0278 0.0397 -0.0648 0.0356 -1.0769 0.4229 36 F :pz -0.0009 -0.0548 0.0434 -0.9640 0.0042 0.0324 -0.0052 37 F :pz 0.0004 0.0031 -0.0045 -0.0056 0.0121 -0.0952 0.0515 38 F :pz 0.0002 -0.0109 0.0120 0.0710 -0.0530 0.4041 -0.2175 39 F :pz 0.0004 -0.0005 -0.0094 -0.0310 -0.0121 0.2943 -0.1387 46 F :dxx 0.0003 -0.0016 -0.0028 -0.0127 0.0119 -0.0180 0.0278 47 F :dyy 0.0003 -0.0016 -0.0028 -0.0127 0.0119 -0.0180 0.0278 48 F :dzz 0.0003 0.0040 -0.0116 -0.0014 0.0131 -0.0398 0.0321 52 F :fxxz 0.0000 0.0014 -0.0009 -0.0066 0.0052 -0.0372 0.0201 53 F :fyyz 0.0000 0.0014 -0.0009 -0.0066 0.0052 -0.0372 0.0201 54 F :fzzz 0.0000 0.0001 0.0008 -0.0098 0.0048 -0.0360 0.0197 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0570 0.0000 0.0532 0.0274 -0.1087 -0.0676 0.2522 2 Li :s -0.0955 0.0000 0.2547 -0.0524 -0.0730 0.0750 0.5445 3 Li :s -25.4671 -0.0000 61.6859 -6.3330 -43.3161 -41.0437 -43.3516 4 Li :s 50.1681 0.0000-103.0050 10.4029 87.9847 76.2200 54.0003 5 Li :s -3.6392 -0.0000 6.6300 -0.5180 -4.3472 -3.5502 -2.6753 6 Li :pz -0.0071 -0.0000 -0.0537 0.0069 -0.0811 -0.0231 -0.0392 7 Li :pz 4.0586 0.0000 1.7586 -0.4303 9.1162 2.8526 -15.2585 8 Li :pz 2.0555 0.0000 0.8434 -2.3844 2.2017 -0.8509 -1.7239 9 Li :pz -0.9651 0.0000 -0.3117 0.8444 -0.6087 0.2512 0.4320 10 Li :dxx 0.1229 0.4137 0.0122 0.3059 0.0335 -0.3552 -0.1000 11 Li :dyy 0.1229 -0.4137 0.0122 0.3059 0.0335 -0.3552 -0.1000 12 Li :dzz 0.3908 0.0000 0.0855 -0.8059 0.8960 0.5905 -2.4662 13 Li :dxx -1.2414 -1.8576 -0.2771 -1.1568 -1.7320 1.4850 2.2521 14 Li :dyy -1.2414 1.8576 -0.2771 -1.1568 -1.7320 1.4850 2.2521 15 Li :dzz -0.0873 -0.0000 0.6229 2.5433 0.0054 -2.2032 4.8989 16 Li :dxx -5.4967 0.9145 12.1433 -0.8382 -10.7886 -9.9609 -6.5054 17 Li :dyy -5.4967 -0.9145 12.1433 -0.8382 -10.7886 -9.9609 -6.5054 18 Li :dzz -6.3787 -0.0000 11.5680 -2.1567 -11.5062 -9.1003 -6.7402 19 Li :fxxz -0.2021 0.0135 -0.0896 0.1562 -0.4391 0.0758 0.4492 20 Li :fyyz -0.2021 -0.0135 -0.0896 0.1562 -0.4391 0.0758 0.4492 21 Li :fzzz 0.0253 0.0000 0.0321 -0.0690 0.0786 0.0028 -0.1969 22 Li :fxxz -0.4731 -0.0384 -0.2661 0.1460 -1.1023 -0.3937 1.9158 23 Li :fyyz -0.4731 0.0384 -0.2661 0.1460 -1.1023 -0.3937 1.9158 24 Li :fzzz -0.4434 -0.0000 -0.2343 0.3788 -1.0130 0.2299 1.1196 25 Li :g500 0.0478 0.1412 0.0270 0.0890 0.0327 -0.1486 -0.0428 26 Li :g500 0.0955 -0.0000 0.0541 0.1780 0.0655 -0.2972 -0.0857 27 Li :g500 0.0545 0.1418 0.0120 -0.0841 0.0563 0.0665 -0.5321 28 Li :g500 0.0478 -0.1412 0.0270 0.0890 0.0327 -0.1486 -0.0428 29 Li :g500 0.0545 -0.1418 0.0120 -0.0841 0.0563 0.0665 -0.5321 30 Li :g500 0.0417 0.0000 0.0066 -0.2021 0.1054 0.2365 -0.6390 31 F :s -0.0047 0.0000 -0.0009 -0.0176 -0.0091 -0.0253 0.0286 32 F :s -0.0889 -0.0000 -0.0158 0.0384 0.0986 -0.1594 0.0687 33 F :s 0.0445 -0.0000 0.0090 0.2552 0.1149 0.3338 -0.3743 34 F :s 0.1938 -0.0000 0.0831 0.5267 0.5225 0.8355 -1.3559 35 F :s -3.9056 -0.0000 -1.9293 -1.3402 -9.0754 -5.9883 17.3894 36 F :pz 0.0352 -0.0000 0.0603 0.0974 0.0034 0.0213 0.0897 37 F :pz -0.1937 -0.0000 -0.0827 0.2389 -0.3994 0.1302 0.3698 38 F :pz 0.7989 0.0000 0.3417 -1.0328 1.6602 -0.5286 -1.5796 39 F :pz 0.9054 0.0000 0.4690 0.1031 2.1469 0.7595 -3.4924 40 F :dxx 0.0010 0.0002 0.0003 0.0069 0.0029 0.0094 -0.0100 41 F :dyy 0.0010 -0.0002 0.0003 0.0069 0.0029 0.0094 -0.0100 42 F :dzz 0.0021 -0.0000 0.0002 0.0071 0.0058 0.0082 -0.0120 43 F :dxx 0.0049 0.0001 0.0013 0.0191 0.0109 0.0239 -0.0275 44 F :dyy 0.0049 -0.0001 0.0013 0.0191 0.0109 0.0239 -0.0275 45 F :dzz 0.0000 -0.0000 -0.0007 0.0186 0.0026 0.0270 -0.0283 46 F :dxx 0.0814 0.0003 0.0250 0.2740 0.1941 0.3726 -0.4982 47 F :dyy 0.0814 -0.0003 0.0250 0.2740 0.1941 0.3726 -0.4982 48 F :dzz 0.0062 -0.0000 -0.0009 0.2931 0.0524 0.4081 -0.4171 52 F :fxxz -0.0708 0.0001 -0.0308 0.0982 -0.1467 0.0438 0.1455 53 F :fyyz -0.0708 -0.0001 -0.0308 0.0982 -0.1467 0.0438 0.1455 54 F :fzzz -0.0679 -0.0000 -0.0287 0.0956 -0.1426 0.0462 0.1384 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0605 -0.0041 0.0456 0.0009 0.0841 0.0013 -0.0000 2 Li :px -0.0279 -0.1642 -0.3855 0.3342 1.5529 -0.1005 0.0000 3 Li :px -0.0234 0.6503 2.2087 -1.1926 -2.5142 -0.1157 0.0000 4 Li :px 0.0033 -1.3470 -1.2345 0.4718 0.8345 0.0403 0.0000 5 Li :dxz -0.0281 0.0931 -0.2203 -0.8984 0.4562 -0.9109 -0.0000 6 Li :dxz 0.0038 -0.3841 0.9965 4.0030 -2.3024 4.1953 -0.0000 7 Li :dxz -0.0225 0.1927 -0.6183 -1.7739 0.6222 -1.0320 0.0000 8 Li :fxxx -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 0.0834 9 Li :fxyy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 -0.2501 10 Li :fxzz -0.0104 0.0157 0.0369 -0.0684 -0.0816 0.2108 -0.0000 11 Li :fxxx -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 -0.2639 12 Li :fxyy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 0.7917 13 Li :fxzz -0.0020 -0.0307 -0.0701 0.1805 0.1758 -0.8847 -0.0000 14 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 0.0065 15 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 -0.0194 16 Li :g500 -0.0022 0.0309 -0.0740 -0.3023 0.1633 -0.3644 0.0000 17 F :px -0.9087 0.0542 -0.1075 0.1506 -0.1754 -0.0404 -0.0000 18 F :px 0.0059 0.0108 0.0096 -0.0633 -0.0230 0.2012 0.0000 19 F :px 0.0099 -0.0485 -0.0421 0.2639 0.1076 -0.8455 -0.0000 20 F :px -0.0358 0.0182 -0.0358 -0.0913 -0.0490 0.9131 -0.0000 23 F :dxz 0.0148 0.0031 0.0070 -0.0241 -0.0219 0.0584 -0.0000 27 F :fxxx -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 -0.0010 28 F :fxyy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 0.0029 29 F :fxzz -0.0052 0.0055 0.0038 -0.0261 -0.0119 0.0730 0.0000 Orbital 8 9 10 11 1 Li :px 0.0376 0.3310 0.0149 0.1047 2 Li :px -1.3094 0.6422 -3.4518 -2.3007 3 Li :px 1.0169 2.0928 0.1959 0.1382 4 Li :px -0.2710 -0.5658 -0.0445 -0.0292 5 Li :dxz 1.9069 -0.6391 -1.6351 2.1738 6 Li :dxz -8.8878 3.1565 3.1914 -10.4414 7 Li :dxz 1.3701 -0.3842 -0.7958 1.0021 8 Li :fxxx -0.0080 0.1665 0.0981 0.1785 9 Li :fxyy -0.0080 0.1665 0.0981 0.1785 10 Li :fxzz 0.2517 0.1827 -0.2564 -0.6145 11 Li :fxxx 0.0397 -0.5401 0.2626 0.0905 12 Li :fxyy 0.0397 -0.5401 0.2626 0.0905 13 Li :fxzz -0.9235 -0.2015 -0.6575 -0.1083 14 Li :g500 0.6237 -0.2333 -0.4973 0.8603 15 Li :g500 0.6237 -0.2333 -0.4973 0.8603 16 Li :g500 0.6141 -0.2022 -0.6148 0.8081 17 F :px 0.2940 -0.1565 -0.1642 -0.3515 18 F :px 0.3778 -0.0559 0.5786 0.4574 19 F :px -1.6084 0.2357 -2.5935 -2.1007 20 F :px 1.8220 -0.9620 5.1300 3.4925 22 F :dxz 0.0025 -0.0026 -0.0039 -0.0264 23 F :dxz 0.0306 0.0295 -0.1589 -0.2770 24 F :fxxx 0.0051 -0.0009 0.0100 0.0097 25 F :fxyy 0.0051 -0.0009 0.0100 0.0097 26 F :fxzz 0.0052 -0.0011 0.0109 0.0068 27 F :fxxx 0.1599 -0.0256 0.2621 0.2107 28 F :fxyy 0.1599 -0.0256 0.2621 0.2107 29 F :fxzz 0.1606 -0.0207 0.2592 0.2286 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0605 -0.0041 0.0456 0.0009 0.0841 0.0013 -0.0000 2 Li :py -0.0279 -0.1642 -0.3855 0.3342 1.5529 -0.1005 0.0000 3 Li :py -0.0234 0.6503 2.2087 -1.1926 -2.5142 -0.1157 -0.0000 4 Li :py 0.0033 -1.3470 -1.2345 0.4718 0.8345 0.0403 -0.0000 5 Li :dyz -0.0281 0.0931 -0.2203 -0.8984 0.4562 -0.9109 0.0000 6 Li :dyz 0.0038 -0.3841 0.9965 4.0030 -2.3024 4.1953 0.0000 7 Li :dyz -0.0225 0.1927 -0.6183 -1.7739 0.6222 -1.0320 0.0000 8 Li :fxxy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 -0.2501 9 Li :fyyy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 0.0834 10 Li :fyzz -0.0104 0.0157 0.0369 -0.0684 -0.0816 0.2108 0.0000 11 Li :fxxy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 0.7917 12 Li :fyyy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 -0.2639 13 Li :fyzz -0.0020 -0.0307 -0.0701 0.1805 0.1758 -0.8847 -0.0000 14 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 -0.0194 15 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 0.0065 16 Li :g500 -0.0022 0.0309 -0.0740 -0.3023 0.1633 -0.3644 0.0000 17 F :py -0.9087 0.0542 -0.1075 0.1506 -0.1754 -0.0404 -0.0000 18 F :py 0.0059 0.0108 0.0096 -0.0633 -0.0230 0.2012 0.0000 19 F :py 0.0099 -0.0485 -0.0421 0.2639 0.1076 -0.8455 0.0000 20 F :py -0.0358 0.0182 -0.0358 -0.0913 -0.0490 0.9131 -0.0000 23 F :dyz 0.0148 0.0031 0.0070 -0.0241 -0.0219 0.0584 -0.0000 27 F :fxxy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 0.0029 28 F :fyyy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 -0.0010 29 F :fyzz -0.0052 0.0055 0.0038 -0.0261 -0.0119 0.0730 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0376 0.3310 0.0149 0.1047 2 Li :py -1.3094 0.6422 -3.4518 -2.3007 3 Li :py 1.0169 2.0928 0.1959 0.1382 4 Li :py -0.2710 -0.5658 -0.0445 -0.0292 5 Li :dyz 1.9069 -0.6391 -1.6351 2.1738 6 Li :dyz -8.8878 3.1565 3.1914 -10.4414 7 Li :dyz 1.3701 -0.3842 -0.7958 1.0021 8 Li :fxxy -0.0080 0.1665 0.0981 0.1785 9 Li :fyyy -0.0080 0.1665 0.0981 0.1785 10 Li :fyzz 0.2517 0.1827 -0.2564 -0.6145 11 Li :fxxy 0.0397 -0.5401 0.2626 0.0905 12 Li :fyyy 0.0397 -0.5401 0.2626 0.0905 13 Li :fyzz -0.9235 -0.2015 -0.6575 -0.1083 14 Li :g500 0.6237 -0.2333 -0.4973 0.8603 15 Li :g500 0.6237 -0.2333 -0.4973 0.8603 16 Li :g500 0.6141 -0.2022 -0.6148 0.8081 17 F :py 0.2940 -0.1565 -0.1642 -0.3515 18 F :py 0.3778 -0.0559 0.5786 0.4574 19 F :py -1.6084 0.2357 -2.5935 -2.1007 20 F :py 1.8220 -0.9620 5.1300 3.4925 22 F :dyz 0.0025 -0.0026 -0.0039 -0.0264 23 F :dyz 0.0306 0.0295 -0.1589 -0.2770 24 F :fxxy 0.0051 -0.0009 0.0100 0.0097 25 F :fyyy 0.0051 -0.0009 0.0100 0.0097 26 F :fyzz 0.0052 -0.0011 0.0109 0.0068 27 F :fxxy 0.1599 -0.0256 0.2621 0.2107 28 F :fyyy 0.1599 -0.0256 0.2621 0.2107 29 F :fyzz 0.1606 -0.0207 0.2592 0.2286 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8274 -1.7000 0.8280 -3.0804 -0.0939 -0.0000 0.1440 2 Li :dxy -3.7153 7.8501 -3.8406 11.5099 0.5535 0.0000 -0.4328 3 Li :dxy 1.8290 -1.6469 0.7480 -1.4356 -0.0678 -0.0000 0.0462 4 Li :fxyz 0.0271 0.1771 0.3919 0.0907 0.1998 0.0000 1.5863 5 Li :fxyz -0.0768 -0.6014 -1.1449 -0.0407 -0.0524 -0.0000 -1.0329 6 Li :g500 0.2824 -0.5950 0.2824 -1.0723 -0.1684 -0.2887 0.0479 7 Li :g500 0.2824 -0.5950 0.2824 -1.0723 -0.1684 0.2887 0.0479 8 Li :g500 0.2836 -0.5781 0.3243 -1.1084 0.6497 -0.0000 -0.0090 9 F :dxy 0.0005 0.0009 -0.0006 -0.0028 0.0126 -0.0000 0.0083 10 F :dxy 0.0003 -0.0007 -0.0102 -0.0037 -0.0120 0.0000 0.0069 11 F :dxy 0.0007 -0.0049 -0.0542 -0.0070 -0.1870 -0.0000 0.0160 13 F :fxyz 0.0001 0.0074 0.0151 0.0062 0.0372 0.0000 0.0269 Orbital 8 9 10 1 Li :dxy -0.8394 -0.4306 0.1839 2 Li :dxy 9.8815 0.0352 0.5962 3 Li :dxy -0.9518 0.0100 -0.0468 4 Li :fxyz -0.0916 -0.9396 0.3496 5 Li :fxyz 0.0245 0.2376 -0.2236 6 Li :g500 -1.0874 0.0545 -0.0836 7 Li :g500 -1.0874 0.0545 -0.0836 8 Li :g500 -1.1328 -0.4405 -0.0411 9 F :dxy 0.0009 -0.0035 -0.0393 10 F :dxy 0.0150 0.1616 -0.0250 11 F :dxy 0.1236 1.5671 -0.0394 12 F :fxyz -0.0019 0.0010 -0.0917 13 F :fxyz -0.0006 0.0057 1.0579 14 F :g500 -0.0023 -0.0326 -0.0262 15 F :g500 -0.0023 -0.0326 -0.0262 16 F :g500 -0.0027 -0.0313 -0.0287 Total CPU time used in SIRIUS : 2.40 seconds Total wall time used in SIRIUS : 0.88 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 : -107.2936855870348580 Iter. 1: Coupled cluster CC2 energy : -107.2935802624589456 Iter. 2: Coupled cluster CC2 energy : -107.2964301199162378 Iter. 3: Coupled cluster CC2 energy : -107.2972669387183089 Iter. 4: Coupled cluster CC2 energy : -107.2971269080802870 Iter. 5: Coupled cluster CC2 energy : -107.2971139810448022 Iter. 6: Coupled cluster CC2 energy : -107.2971308038161169 Iter. 7: Coupled cluster CC2 energy : -107.2971328861144542 Iter. 8: Coupled cluster CC2 energy : -107.2971319337248133 Iter. 9: Coupled cluster CC2 energy : -107.2971319070021963 Iter. 10: Coupled cluster CC2 energy : -107.2971318687639410 Iter. 11: Coupled cluster CC2 energy : -107.2971318472806814 Iter. 12: Coupled cluster CC2 energy : -107.2971318729460677 Iter. 13: Coupled cluster CC2 energy : -107.2971318777134968 CC2 energy converged to within 0.10D-07 is -107.297131877713 Final 2-norm of the CC vector function: 3.89911070D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9237565494 Total MP2 energy: -107.2936855870 Total CC2 energy: -107.2971318777 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2450873943 6.6691672518 2 0.3251349293 8.8473714814 3 0.3342671712 9.0958724244 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.052044483395122 @@ 1 2 -106.971996948409995 @@ 1 3 -106.962864706510388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6052 % Double Excitation Contribution : 7.3948 % ||T1||/||T2|| : 3.5388 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 | | 0.781751 | | 1 1 | 3 4 | 171 | | -0.469811 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.055242 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.056977 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.055242 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.056977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.192463 Printed all double excitations greater than 0.054387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5071 % Double Excitation Contribution : 7.4929 % ||T1||/||T2|| : 3.5137 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 | | -0.841800 | | 1 1 | 4 4 | 172 | | 0.330282 | | 1 1 | 7 4 | 175 | | -0.206798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.060748 | | 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.059528 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.064864 | | 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.059528 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.064864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.192361 Printed all double excitations greater than 0.054746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1037 % Double Excitation Contribution : 6.8963 % ||T1||/||T2|| : 3.6743 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 | | -0.573517 | | 2 2 | 2 1 | 226 | | 0.328197 | | 3 3 | 1 1 | 256 | | 0.573517 | | 3 3 | 2 1 | 257 | | -0.328197 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.053160 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.053160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.192981 Printed all double excitations greater than 0.052521 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2443667169 6.6495566222 2 0.3229081160 8.7867768088 3 0.3283473819 8.9347867637 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.052765160794451 @@ 1 2 -106.974223761719841 @@ 1 3 -106.968784495797181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0383 % Double Excitation Contribution (+/-): 1.0741 % / 1.8876 % ||T1||/||T2|| : 5.7240 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 | | 0.795372 | | 1 1 | 3 4 | 171 | | -0.480764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007121 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.009489 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.007304 | | 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | 0.007455 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007517 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009468 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007954 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011531 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.011405 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007650 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009478 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023608 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.008399 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.014744 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023550 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020228 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015166 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.014478 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.007992 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.008313 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009919 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.009911 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.012724 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.007946 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013416 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011921 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.008209 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.009043 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012806 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014899 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021661 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025194 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.023719 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.026129 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024791 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028106 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.026284 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.028953 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013120 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.014257 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.007988 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.008161 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.016574 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017688 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.009498 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.010071 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.010890 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012410 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.007578 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007273 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007244 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008162 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008311 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011884 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.014673 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012767 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.014273 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.014601 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.017181 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014680 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016283 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.008553 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.009350 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009790 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010426 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007371 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007357 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012806 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014899 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021661 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025194 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.023719 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.026129 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024791 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028106 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.026284 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.028953 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013120 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.014257 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.007988 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.008161 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.016574 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017688 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.009498 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.010071 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.010890 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012410 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.007578 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007273 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007244 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008162 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008311 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011884 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.014673 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012767 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.014273 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.014601 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.017181 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014680 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016283 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.008553 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.009350 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009790 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010426 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007371 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.006884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0547 % Double Excitation Contribution (+/-): 1.1023 % / 1.8429 % ||T1||/||T2|| : 5.7405 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 | | -0.833682 | | 1 1 | 4 4 | 172 | | 0.338035 | | 1 1 | 7 4 | 175 | | -0.237829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.007355 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.009861 | | 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | -0.007776 | | 1 1 1 1 | 25 2 4 3 | 193 114 | (+) 18642 | -0.007589 | | 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | -0.007919 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009833 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.008757 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011925 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.012146 | | 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | -0.008136 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.009687 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.025742 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.008195 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | 0.017411 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.025591 | | 1 1 1 1 | 15 2 4 4 | 183 170 | (-) 16823 | 0.006939 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.021199 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.018213 | | 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.013833 | | 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | -0.007918 | | 1 1 1 1 | 25 2 4 4 | 193 170 | (-) 18698 | -0.007292 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.009429 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011170 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.009279 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.009445 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.008053 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.014752 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.014789 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.023208 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.024472 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.026403 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.029160 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.024214 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.026318 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.029002 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.032023 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.011219 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.012262 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.010517 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.010623 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.017271 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.018565 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.009792 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010459 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.011147 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.012849 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.008560 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.008166 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | -0.007343 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.008389 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.008470 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.009693 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.007958 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.010445 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.009735 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.010646 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.010332 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.011975 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.007084 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.007700 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.014752 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.014789 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.023208 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.024472 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.026403 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.029160 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.024214 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.026318 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.029002 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.032023 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.011219 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.012262 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.010517 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.010623 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.017271 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.018565 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.009792 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010459 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.011147 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.012849 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.008560 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.008166 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | -0.007343 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.008389 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.008470 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009693 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.007958 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.010445 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.009735 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.010646 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.010332 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.011975 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.007084 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.007700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.006865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6605 % Double Excitation Contribution (+/-): 0.9022 % / 1.4372 % ||T1||/||T2|| : 6.4610 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 | | 0.546103 | | 2 2 | 2 1 | 226 | | -0.352207 | | 3 3 | 1 1 | 256 | | 0.546103 | | 3 3 | 2 1 | 257 | | -0.352207 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (+) 25326 | -0.006276 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.007289 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.006326 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007664 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.007063 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.006686 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.006195 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.013188 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.015074 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.006572 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.008309 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.008619 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.009127 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.012446 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.013101 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.007207 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.007423 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010703 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011248 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006495 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006702 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.008902 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.009566 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | -0.006967 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.007293 | | 2 1 2 1 | 1 30 1 4 | 225 198 | (-) 25398 | -0.006489 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (+) 32766 | -0.006276 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.007289 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.006326 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007664 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.007063 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.006686 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.006195 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.013188 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.015074 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006572 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.008309 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.008619 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.009127 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.012446 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.013101 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.007207 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.007423 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010703 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011248 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006495 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006702 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.008902 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.009566 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | -0.006967 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.007293 | | 3 1 3 1 | 1 30 1 4 | 256 198 | (-) 32838 | -0.006489 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.012327 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.018859 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.018625 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022097 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009684 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008032 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013349 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007449 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007975 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006539 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008209 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.009684 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012755 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.006485 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008356 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.018602 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.020162 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.010690 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.018294 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.016388 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017164 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016076 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017728 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019260 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.007574 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.008278 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006198 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006871 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.010368 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011627 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.006529 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.006570 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007253 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.020162 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.010690 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017592 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011471 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.007111 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.012305 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008323 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009859 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011002 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007233 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018294 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.016388 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011471 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.007111 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.006600 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017164 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.016076 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.012305 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008323 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006313 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017728 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019260 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009859 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011002 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.007574 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.008278 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006198 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.006871 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.010368 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011627 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007233 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.006529 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.006570 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007253 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.012327 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.018859 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.018625 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022097 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.009684 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.008032 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013349 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007449 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007975 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006539 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008209 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009684 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012755 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006485 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9280 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.006118 ******************************************************************************* -------------------------- 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 0.2657056636 7.2302189001 2 0.3151515210 8.5757091226 3 0.3455439457 9.4027290679 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.031426214072610 @@ 2 2 -106.981980356700802 @@ 2 3 -106.951587932012316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8270 % Double Excitation Contribution : 7.1730 % ||T1||/||T2|| : 3.5974 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 | | 0.782512 | | 1 2 | 3 1 | 127 | | -0.466642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.058039 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.057895 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.062983 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.061260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5715 % Double Excitation Contribution : 7.4285 % ||T1||/||T2|| : 3.5301 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 | | 0.814686 | | 2 1 | 2 4 | 95 | | -0.455850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.056672 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.054784 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061667 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.057821 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055714 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.192428 Printed all double excitations greater than 0.054511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8798 % Double Excitation Contribution : 7.1202 % ||T1||/||T2|| : 3.6117 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 | | 0.838646 | | 1 2 | 4 1 | 128 | | -0.339934 | | 1 2 | 7 1 | 131 | | 0.208812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | 0.055931 | | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.067872 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.058755 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.069697 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.057683 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.060840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.192748 Printed all double excitations greater than 0.053367 ******************************************************************************* -------------------------- 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 0.2648234248 7.2062119609 2 0.3140916486 8.5468685272 3 0.3437750138 9.3545939826 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.032308452880983 @@ 2 2 -106.983040229112007 @@ 2 3 -106.953356863901931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4602 % Double Excitation Contribution (+/-): 0.7961 % / 1.7437 % ||T1||/||T2|| : 6.1947 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 | | 0.794060 | | 1 2 | 3 1 | 127 | | -0.476626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.006811 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008726 | | 2 1 1 1 | 20 14 4 4 | 113 182 | (-) 35589 | 0.006679 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010799 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.009196 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.015585 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.026119 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.028569 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.029542 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.030792 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.015463 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.010636 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.019141 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.010724 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011457 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.009141 | | 2 1 1 1 | 3 15 2 4 | 34 183 | (-) 35706 | -0.006546 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.012529 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.014514 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021094 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024389 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.022995 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.025232 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023935 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.026976 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.025080 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.027115 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.012468 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.013625 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (+) 35728 | 0.008111 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.009017 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.015574 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.016740 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.008826 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.009431 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.010031 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.010468 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.007448 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007992 | | 2 1 1 1 | 3 15 3 4 | 65 183 | (-) 35737 | -0.006399 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.006864 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006384 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008183 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014264 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015352 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.017202 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.017132 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.009875 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011215 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006798 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.006478 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008006 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011443 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014097 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.012205 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.013613 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.014014 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.016441 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013851 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.015085 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008147 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.008966 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009140 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009809 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007199 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006460 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.007099 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018097 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.009498 | | 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.007136 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.017561 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009891 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.009180 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.011883 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.010942 | | 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.006944 | | 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.008764 | | 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | -0.007307 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.006883 | | 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | 0.006879 | | 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.006879 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.020136 | | 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.008058 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | 0.012234 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.018918 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.016758 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.012807 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.011475 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.010729 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.010761 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.009907 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006693 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | -0.007260 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007644 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.015695 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.009201 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | -0.007570 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.009124 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | 0.011469 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | -0.008577 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.006375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0857 % Double Excitation Contribution (+/-): 1.0304 % / 1.8839 % ||T1||/||T2|| : 5.7718 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 | | 0.825086 | | 2 1 | 2 4 | 95 | | -0.474744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008041 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007577 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009865 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008535 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009832 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011868 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007577 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.011923 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | -0.007576 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.007971 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008395 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.010172 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026558 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008340 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.016504 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025158 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014481 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015842 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023577 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025767 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.026344 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028631 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025372 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027698 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.028487 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031175 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.012249 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013270 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009359 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.009404 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.017170 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.018354 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.009761 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.010379 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011170 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.012804 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008120 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007754 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007348 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008351 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.012823 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.007862 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.013054 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011347 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.008309 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008296 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013296 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.009967 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013901 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.011680 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.015991 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.015201 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016032 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007711 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.008207 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009942 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009980 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006982 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007123 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007971 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012367 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013745 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.012757 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.014005 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014293 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.015655 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014454 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015868 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007631 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.008136 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009271 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009894 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006991 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020984 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.016988 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.014277 | | 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.008088 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | -0.007876 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.009723 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010613 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014903 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.016534 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.025563 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.024716 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.028783 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.024152 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027830 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.029021 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031397 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.012347 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013239 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.009361 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.009354 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.017560 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.018392 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.009999 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.010389 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.011470 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.012831 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.008249 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.007743 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007521 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.006829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3738 % Double Excitation Contribution (+/-): 0.8304 % / 1.7958 % ||T1||/||T2|| : 6.0892 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 | | 0.839932 | | 1 2 | 4 1 | 128 | | -0.361934 | | 1 2 | 7 1 | 131 | | 0.231919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.034193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.197356 Printed all double excitations greater than 0.032411 ******************************************************************************* -------------------------- 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 0.2657056636 7.2302189001 2 0.3151515210 8.5757091226 3 0.3455439457 9.4027290679 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.031426214072610 @@ 3 2 -106.981980356700802 @@ 3 3 -106.951587932012345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8270 % Double Excitation Contribution : 7.1730 % ||T1||/||T2|| : 3.5974 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 | | 0.782512 | | 1 3 | 3 1 | 143 | | -0.466642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.058039 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.057895 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.062983 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.061260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5715 % Double Excitation Contribution : 7.4285 % ||T1||/||T2|| : 3.5301 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 | | 0.814686 | | 3 1 | 2 4 | 95 | | -0.455850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.057821 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055714 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062247 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.056672 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.054784 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.192428 Printed all double excitations greater than 0.054511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8798 % Double Excitation Contribution : 7.1202 % ||T1||/||T2|| : 3.6117 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 | | 0.838646 | | 1 3 | 4 1 | 144 | | -0.339934 | | 1 3 | 7 1 | 147 | | 0.208812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | 0.055931 | | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.067872 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.058755 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.069697 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.057683 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.060840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.192748 Printed all double excitations greater than 0.053367 ******************************************************************************* -------------------------- 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 0.2648234248 7.2062119609 2 0.3140916486 8.5468685272 3 0.3437750138 9.3545939826 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.032308452880997 @@ 3 2 -106.983040229112007 @@ 3 3 -106.953356863901945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4602 % Double Excitation Contribution (+/-): 0.7961 % / 1.7437 % ||T1||/||T2|| : 6.1947 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 | | 0.794060 | | 1 3 | 3 1 | 143 | | -0.476626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006883 | | 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.006879 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.020136 | | 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.008058 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | 0.012234 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.018918 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.016758 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.012807 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.011475 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | -0.007570 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.009124 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.014514 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024389 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.025232 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.026976 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.027115 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.013625 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.009017 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.016740 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.009431 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.010468 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007992 | | 3 1 1 1 | 9 38 4 4 | 102 206 | (-) 40282 | -0.006399 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.015585 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.026119 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.028569 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.029542 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.030792 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.015463 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.010636 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.006864 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.010729 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.010761 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.009907 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006693 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | -0.007260 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008006 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014097 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.013613 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.016441 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.015085 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.008966 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009809 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008183 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014264 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015352 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.017202 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.017132 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.009875 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011215 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006798 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007199 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007644 | | 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.007136 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.011469 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.019141 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.010724 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011457 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.009141 | | 4 1 2 1 | 9 38 1 4 | 133 206 | (-) 40313 | -0.006546 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.017561 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009891 | | 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.006811 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008726 | | 1 1 3 1 | 41 37 1 4 | 181 205 | (-) 40165 | 0.006679 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010799 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.009196 | | 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | 0.006879 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006384 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.007099 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006460 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018097 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.009498 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.009180 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.015695 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.009201 | | 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.008764 | | 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | -0.007307 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | -0.008577 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.011883 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.010942 | | 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | -0.006944 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.006883 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021094 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011443 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023935 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.014014 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.025080 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013851 | | 4 1 1 2 | 11 38 2 1 | 27 162 | (+) 76369 | -0.008111 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.008826 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.012468 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008147 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.010031 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.007448 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.012529 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.006478 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.022995 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.012205 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.015574 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.006375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0857 % Double Excitation Contribution (+/-): 1.0304 % / 1.8839 % ||T1||/||T2|| : 5.7718 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 | | 0.825086 | | 3 1 | 2 4 | 95 | | -0.474744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008041 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007577 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009865 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008535 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009832 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011868 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007577 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.011923 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | -0.007576 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.007971 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008395 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.010172 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026558 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008340 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.016504 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025158 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014903 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016534 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025563 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.024716 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028783 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024152 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027830 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029021 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031397 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.012347 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013239 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009361 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.009354 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.017560 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.018392 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.009999 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.010389 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011470 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.012831 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008249 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007743 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007521 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008350 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.012823 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.007862 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.013054 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011347 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.008309 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008296 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007971 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013745 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.014005 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.015655 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015868 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.008136 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009894 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006991 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013296 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.009967 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013901 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.011680 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.015991 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015201 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016032 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007711 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.008207 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009942 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009980 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006982 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020984 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.016988 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.014277 | | 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.008088 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | -0.007876 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.009723 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010613 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015842 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025767 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.028631 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027698 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.031175 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013270 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.009404 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.018354 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.010379 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.012804 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.007754 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008351 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014481 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023577 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.026344 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025372 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.028487 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.012249 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.009359 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.017170 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.009761 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.011170 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.008120 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007348 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007123 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012367 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.012757 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.014293 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.014454 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007631 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.006829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3738 % Double Excitation Contribution (+/-): 0.8304 % / 1.7958 % ||T1||/||T2|| : 6.0892 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 | | 0.839932 | | 1 3 | 4 1 | 144 | | -0.361934 | | 1 3 | 7 1 | 147 | | 0.231919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.034193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.197356 Printed all double excitations greater than 0.032411 ******************************************************************************* -------------------------- 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 0.3342676847 9.0958863979 2 0.3354595537 9.1283188021 3 0.4012132768 10.9175686261 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.962864192994232 @@ 4 2 -106.961672324034794 @@ 4 3 -106.895918600877408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8635 % Double Excitation Contribution : 7.1365 % ||T1||/||T2|| : 3.6073 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 | | 0.572767 | | 2 3 | 2 1 | 97 | | -0.327756 | | 3 2 | 1 1 | 65 | | 0.572793 | | 3 2 | 2 1 | 66 | | -0.327771 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012617 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015447 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.013351 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026341 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.040741 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.044521 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.042678 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.046331 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.020380 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016912 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027583 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015311 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016285 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013550 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023667 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036311 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.039478 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037534 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041053 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.017432 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.014367 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.024158 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.013477 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.014940 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011893 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015158 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022811 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.022143 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024351 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.023520 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012372 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.014817 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011554 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.031165 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.019533 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.027892 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023860 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020274 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.015411 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.013718 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023666 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036309 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039476 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037532 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041051 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.017431 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.014366 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.024157 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014552 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014285 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012782 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014817 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011555 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.031167 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.019533 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.027893 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023861 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020275 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013968 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021055 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.019586 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022284 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020802 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.010951 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013049 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012616 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015446 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.013351 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.013476 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.014939 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011893 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026340 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.040739 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.044519 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042676 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046329 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.020380 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.016912 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027582 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013968 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021054 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019585 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022283 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020801 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.010951 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.015412 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.013718 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.014552 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014286 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012783 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015310 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016284 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013549 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013049 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015158 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022810 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.022142 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024350 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023519 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192731 Printed all double excitations greater than 0.010686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0694 % Double Excitation Contribution : 6.9306 % ||T1||/||T2|| : 3.6645 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 | | 0.575800 | | 2 3 | 2 1 | 97 | | -0.324912 | | 3 2 | 1 1 | 65 | | -0.575769 | | 3 2 | 2 1 | 66 | | 0.324892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012688 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.015534 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.013425 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.023411 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.039407 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.044254 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042510 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046514 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.020425 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.017013 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027715 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015387 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016367 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013621 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.023411 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.036123 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.039538 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037663 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041397 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.017636 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.014500 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.024385 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013621 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015108 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.011991 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.020011 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.021028 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023446 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023141 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.012157 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014635 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011630 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.031373 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.019657 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028061 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024000 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020397 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.015497 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.013796 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023413 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036125 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039540 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037666 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041400 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.017637 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.014500 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.024386 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014416 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014154 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012668 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014637 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011629 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.031372 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.019656 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.028059 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023999 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020396 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.013273 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020011 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019210 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021679 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.020790 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.010997 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013044 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012688 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015534 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.013426 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.013621 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015108 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011991 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023413 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039408 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.044256 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042512 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046517 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.020427 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.017013 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027716 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013275 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020013 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019211 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021680 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020792 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.010998 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.015496 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.013795 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014416 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014152 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012666 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015387 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016367 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013622 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013045 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020013 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.021029 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023447 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023142 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192945 Printed all double excitations greater than 0.010530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6150 % Double Excitation Contribution : 7.3850 % ||T1||/||T2|| : 3.5413 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 | | 0.343673 | | 2 3 | 2 1 | 97 | | 0.553555 | | 3 2 | 1 1 | 65 | | 0.343675 | | 3 2 | 2 1 | 66 | | 0.553552 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017631 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024054 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.030137 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.025737 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.030596 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.011862 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011831 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.017545 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015668 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020651 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.026735 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021902 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.027115 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.015353 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.012011 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018576 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.015310 | | 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | 0.012849 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.021484 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.040703 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.040926 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.042335 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.043367 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.020678 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015451 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026453 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014622 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015532 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012773 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012632 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.013564 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.021872 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.013692 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.018338 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015234 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.013943 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015662 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020653 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.026739 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.021901 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.027111 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015356 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.028709 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.017901 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.026296 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.022926 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018576 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.015311 | | 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | 0.012849 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026454 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014622 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015532 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012772 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.021870 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.013694 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.018341 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015232 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.013941 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.014805 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.012685 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.018955 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.036722 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.035978 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.037908 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.038238 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.018138 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.012954 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.023284 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.012848 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.014197 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.011191 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017624 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024056 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.030142 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025736 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.030591 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.011861 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011833 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.017548 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018948 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.036722 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035982 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.037912 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.038239 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.018138 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.012954 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.028705 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.017900 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.026296 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.022926 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013261 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.014023 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.010946 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.012012 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.014806 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.012685 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.023285 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.012849 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.014197 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.011190 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.021476 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.040703 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.040931 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.042340 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.043367 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.020678 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015451 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012631 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.013562 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013259 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.014021 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.010944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.010870 ******************************************************************************* -------------------------- 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 0.3323719868 9.0443018343 2 0.3351797439 9.1207047907 3 0.4000434342 10.8857355877 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.964759890881297 @@ 4 2 -106.961952133813071 @@ 4 3 -106.897088443551326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5447 % Double Excitation Contribution (+/-): 0.7293 % / 1.7260 % ||T1||/||T2|| : 6.3031 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 | | 0.575680 | | 2 3 | 2 1 | 97 | | -0.344500 | | 3 2 | 1 1 | 65 | | 0.575683 | | 3 2 | 2 1 | 66 | | -0.344502 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006322 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006624 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007743 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | -0.006377 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.006693 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011432 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019375 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021895 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021110 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023205 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010238 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008488 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013857 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007705 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008203 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006806 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010093 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010971 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017157 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.016523 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019368 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016076 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018534 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019227 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020559 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.008097 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008758 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006660 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007208 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011479 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012137 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | 0.006463 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.006783 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007347 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007526 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010070 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.010976 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012098 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012304 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.006464 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007785 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014298 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015592 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.009135 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.009777 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.013045 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.013969 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011295 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011956 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009477 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010154 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.007328 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.007729 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.006479 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.006874 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010092 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017157 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.019369 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018535 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020559 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008758 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007208 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012137 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.006970 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007608 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006940 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007464 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006310 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006682 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007785 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014298 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015592 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.009135 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009777 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013046 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013969 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011295 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011956 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009478 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010154 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009142 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006774 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009631 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008002 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011009 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010338 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010876 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006719 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006856 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006322 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.006624 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007743 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.006377 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.006693 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006783 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007526 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011431 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019374 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021896 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021110 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023205 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010238 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008488 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013857 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010971 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009142 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009631 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011009 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010875 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.007328 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.007729 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.006479 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.006874 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.006970 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007608 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006941 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007464 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006310 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006682 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007705 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008203 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006806 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006856 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010070 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010976 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012098 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012304 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.006463 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.016523 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006774 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016077 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008002 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019227 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010338 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.008097 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007347 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006660 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.006463 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011479 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.197529 Printed all double excitations greater than 0.006268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4178 % Double Excitation Contribution (+/-): 0.7616 % / 1.8206 % ||T1||/||T2|| : 6.1422 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 | | -0.588126 | | 2 3 | 2 1 | 97 | | 0.333353 | | 3 2 | 1 1 | 65 | | 0.588133 | | 3 2 | 2 1 | 66 | | -0.333356 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006478 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006783 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007932 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | -0.006530 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.006855 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013325 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020720 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.022779 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021875 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023848 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010521 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008710 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014211 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007897 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008405 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006974 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010576 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011643 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017840 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017340 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020000 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016807 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019061 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020005 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021037 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.008361 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008915 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006820 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007378 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011838 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012392 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | 0.006658 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.006915 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007578 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007667 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007405 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011150 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.011153 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012163 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012045 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007589 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.014684 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.016015 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009381 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010035 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.013377 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.014327 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011576 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012254 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009723 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010414 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | 0.007502 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.007913 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.006639 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.007044 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010577 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017840 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020000 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019061 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021038 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.008915 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.007378 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012392 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006761 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007394 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006741 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007259 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006496 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007589 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014685 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016016 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.009381 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.010035 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013377 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014326 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011577 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012254 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009723 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010414 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009372 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006867 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009484 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008200 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010975 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010394 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010488 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006676 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006608 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006478 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006783 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007932 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.006530 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006855 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006914 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007666 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013327 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020720 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022778 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021874 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023849 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.010521 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008710 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014211 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011642 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009372 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009484 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010974 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010488 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.007502 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.007913 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.006639 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.007044 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.006761 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007394 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006741 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007259 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006496 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007897 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008405 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006974 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006608 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007405 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011150 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011153 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012163 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012045 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017339 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006867 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016806 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008199 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020006 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010394 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008361 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007578 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.006820 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006658 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011838 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.006428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2716 % Double Excitation Contribution (+/-): 0.8520 % / 1.8764 % ||T1||/||T2|| : 5.9708 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 | | 0.369080 | | 2 3 | 2 1 | 97 | | 0.553591 | | 2 3 | 4 1 | 99 | | 0.197261 | | 3 2 | 1 1 | 65 | | 0.369114 | | 3 2 | 2 1 | 66 | | 0.553628 | | 3 2 | 4 1 | 68 | | 0.197265 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008348 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014656 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.016123 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014423 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016419 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009417 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007301 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.020558 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012846 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013173 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014298 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013538 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012381 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013464 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014550 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007493 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008243 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008597 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009269 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (+) 57196 | -0.007215 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.007623 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012333 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017472 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020412 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.020048 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.021628 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010203 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007713 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013177 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.007357 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007822 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010767 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011706 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.006894 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007322 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009206 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009847 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007722 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008186 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006999 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007454 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007300 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012846 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014297 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012379 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014549 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008242 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.013138 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.014299 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.008259 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008927 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.012188 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.013089 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.010754 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011422 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008596 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009269 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (+) 66062 | -0.007215 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.007623 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013176 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.007357 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007822 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010768 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011707 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.006895 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.007323 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009206 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009848 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007723 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008187 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007000 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.007455 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | 0.007378 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011067 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015476 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.016683 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017940 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.012372 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.017833 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017916 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.019067 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007927 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008936 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.010970 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.011592 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | 0.007104 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.007154 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008347 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014656 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016122 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014421 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016418 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009416 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.020555 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011064 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015475 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017939 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.017832 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.019065 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008935 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.013138 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.014300 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.008260 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008928 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.012190 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.013090 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.010755 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011422 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | 0.007378 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.011591 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.007154 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012330 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017470 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020412 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.020047 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.021626 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010202 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.007713 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013171 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.016683 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013536 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.012371 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013463 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017914 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007926 | | 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | -0.007104 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007492 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.010970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.006607 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 : -107.2971318777134968 Iter. 1: Coupled cluster CCSD energy : -107.2901991454627932 Iter. 2: Coupled cluster CCSD energy : -107.2937476036235864 Iter. 3: Coupled cluster CCSD energy : -107.2953570382579187 Iter. 4: Coupled cluster CCSD energy : -107.2952427225839074 Iter. 5: Coupled cluster CCSD energy : -107.2952078441288677 Iter. 6: Coupled cluster CCSD energy : -107.2951998731707732 Iter. 7: Coupled cluster CCSD energy : -107.2951947512574264 Iter. 8: Coupled cluster CCSD energy : -107.2951924850684549 Iter. 9: Coupled cluster CCSD energy : -107.2951925552100505 Iter. 10: Coupled cluster CCSD energy : -107.2951925359292176 Iter. 11: Coupled cluster CCSD energy : -107.2951925384855940 CCSD energy converged to within 0.10D-07 is -107.295192538486 Final 2-norm of the CC vector function: 3.27109911D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9237565494 Total RSTAR energy: -107.2971318777 Total CCSD energy: -107.2951925385 +--------------------------------------------+ ! 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 0.2838785694 7.7247288204 2 0.3619014264 9.8478387605 3 0.3658200497 9.9544699231 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.011313969106340 @@ 1 2 -106.933291112064524 @@ 1 3 -106.929372488823716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5064 % Double Excitation Contribution : 4.4936 % ||T1||/||T2|| : 4.6102 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 | | 0.765175 | | 1 1 | 3 4 | 171 | | -0.491191 | | 1 1 | 6 4 | 174 | | -0.210253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 18 1 4 3 | 186 113 | 17318 | 0.008664 | | 1 1 1 1 | 24 1 4 3 | 192 113 | 18449 | -0.009632 | | 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | 0.008639 | | 1 1 1 1 | 30 1 4 3 | 198 113 | 19616 | -0.012246 | | 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | 0.009542 | | 1 1 1 1 | 1 7 4 3 | 169 119 | 14315 | -0.011812 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015011 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.009741 | | 1 1 1 1 | 1 13 4 3 | 169 125 | 14321 | -0.012595 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.018665 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.012154 | | 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.008864 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.018976 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.012035 | | 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | -0.008688 | | 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | -0.012927 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.010474 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.029627 | | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.010200 | | 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.020815 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.034275 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.031704 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.025667 | | 1 1 1 1 | 22 1 4 4 | 190 169 | 18124 | -0.023263 | | 1 1 1 1 | 23 1 4 4 | 191 169 | 18314 | 0.013319 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.010692 | | 1 1 1 1 | 25 1 4 4 | 193 169 | 18697 | 0.014016 | | 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.009360 | | 1 1 1 1 | 28 1 4 4 | 196 169 | 19279 | 0.017606 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | 0.017511 | | 1 1 1 1 | 33 1 4 4 | 201 169 | 20269 | 0.009492 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.008603 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.008560 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.018146 | | 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | 0.012710 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.021599 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.020570 | | 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.015445 | | 1 1 1 1 | 22 3 4 4 | 190 171 | 18126 | 0.015764 | | 1 1 1 1 | 23 3 4 4 | 191 171 | 18316 | -0.008876 | | 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.010057 | | 1 1 1 1 | 28 3 4 4 | 196 171 | 19281 | -0.012074 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.010724 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.009078 | | 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.010207 | | 2 1 2 1 | 17 1 1 3 | 241 113 | 29033 | 0.010133 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.015498 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.027911 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.031568 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.035337 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.041456 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.020962 | | 2 1 2 1 | 9 1 1 4 | 233 169 | 27197 | 0.011722 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.028132 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | 0.016481 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.020861 | | 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.011371 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | 0.014265 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.010283 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.009824 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.018136 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.019585 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | -0.023619 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.025930 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.014797 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.018161 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.010685 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.013533 | | 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | -0.009298 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.011319 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.010380 | | 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.010207 | | 3 1 3 1 | 17 1 1 3 | 272 113 | 36969 | 0.010133 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.015498 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.027911 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.031568 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.035337 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.041456 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.020962 | | 3 1 3 1 | 9 1 1 4 | 264 169 | 34885 | 0.011722 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.028132 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | 0.016481 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.020861 | | 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.011371 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | 0.014265 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.010283 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.009824 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.018136 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.019585 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | -0.023619 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.025930 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.014797 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.018161 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.010685 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.013533 | | 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | -0.009298 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.011319 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.010380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.008479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5236 % Double Excitation Contribution : 4.4764 % ||T1||/||T2|| : 4.6195 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 | | -0.539189 | | 2 2 | 2 1 | 226 | | 0.372119 | | 3 3 | 1 1 | 256 | | 0.539189 | | 3 3 | 2 1 | 257 | | -0.372119 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009875 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012333 | | 2 1 2 1 | 2 14 1 3 | 226 126 | 25551 | -0.008484 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.010625 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.017243 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.010732 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.012267 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.018231 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.011851 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.016490 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.011205 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.014698 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.008855 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.010942 | | 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | -0.010418 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009875 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012333 | | 3 1 3 1 | 2 14 1 3 | 257 126 | 33022 | 0.008484 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.010625 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.017243 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.010732 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.012267 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.018231 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.011851 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016490 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011205 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.014698 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.008855 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.010942 | | 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | 0.010418 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.013707 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.033729 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.032414 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.033623 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.037607 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.018116 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.013458 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.025039 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.014348 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015488 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012699 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.017271 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.025848 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.028715 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.026180 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.014757 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.017507 | | 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.009931 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010617 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.014529 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.012658 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | 0.009102 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.009898 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.011806 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.019835 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.020986 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.028095 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.012701 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.010377 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.018778 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.010813 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012086 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.009629 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.011806 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.010029 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.012129 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018009 | | 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.009280 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012748 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.019835 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.010029 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.020986 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.012129 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.028095 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018009 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.012701 | | 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.009280 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.010377 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.018778 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.012748 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.010813 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012086 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.009629 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.013707 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033729 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.032414 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.033623 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.037607 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.018116 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.013458 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.025039 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014348 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015488 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012699 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.017271 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.025848 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.028715 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.026180 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.014757 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.017507 | | 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.009931 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010617 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.014529 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.012658 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | -0.009102 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.009898 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.010087 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010161 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010161 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.010087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.195472 Printed all double excitations greater than 0.008463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5915 % Double Excitation Contribution : 4.4085 % ||T1||/||T2|| : 4.6566 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 | | -0.793832 | | 1 1 | 4 4 | 172 | | 0.356116 | | 1 1 | 7 4 | 175 | | -0.256956 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.044391 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.044391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.195542 Printed all double excitations greater than 0.041993 -------------------------- 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 0.2820525421 7.6750400899 2 0.3511226964 9.5545345970 3 0.3623453256 9.8599178706 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.013139996406991 @@ 1 2 -106.944069842069382 @@ 1 3 -106.932847212921317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3837 % Double Excitation Contribution (+/-): 0.4843 % / 1.1320 % ||T1||/||T2|| : 7.8020 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 | | 0.768252 | | 1 1 | 3 4 | 171 | | -0.498165 | | 1 1 | 6 4 | 174 | | -0.213826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006547 | | 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | 0.005437 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.006174 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.005663 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007441 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.006255 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009329 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.006115 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009499 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.006074 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.006476 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.006063 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.014329 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.010604 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.016997 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.015760 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.012889 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.011627 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.006672 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.005360 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.006977 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.008860 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.008801 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.008881 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.006537 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.010760 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010216 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007838 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.007925 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.006148 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.005456 | | 2 1 2 1 | 16 1 1 3 | 240 113 | (-) 28793 | 0.005125 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.005095 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.006378 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007899 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011473 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.014215 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.013278 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.015914 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.014651 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.017909 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.017016 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.020864 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.008826 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.010576 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.005206 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.005895 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011669 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014147 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.006833 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008288 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007962 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010488 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005334 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005718 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005344 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007169 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.005516 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.005091 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.007179 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.009389 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.008096 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.009999 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.009631 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.012139 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010537 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.013206 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.006316 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.007548 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007559 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009231 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.005432 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | -0.005215 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006878 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.005756 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005310 | | 3 1 3 1 | 16 1 1 3 | 271 113 | (-) 36698 | 0.005125 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.005095 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.006378 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007899 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011473 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.014215 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.013278 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.015914 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.014651 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.017909 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.017016 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.020864 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.008826 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.010576 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.005206 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.005895 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011669 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014147 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.006833 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008288 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007962 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010488 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005334 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005718 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005344 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007169 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.005516 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.005091 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.007179 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.009389 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.008096 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.009999 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.009631 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.012139 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010537 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.013206 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.006316 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.007548 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007559 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009231 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.005432 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | -0.005215 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006878 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.005756 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.005085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.4716 % / 0.8259 % ||T1||/||T2|| : 8.7219 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 | | 0.497961 | | 2 2 | 2 1 | 226 | | -0.392300 | | 3 3 | 1 1 | 256 | | 0.497961 | | 3 3 | 2 1 | 257 | | -0.392300 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005594 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.004872 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007261 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007411 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.005677 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.004810 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.005003 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.005554 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.007294 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.008274 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.005604 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006056 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006633 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007551 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005235 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.005819 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.005744 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.006730 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.004647 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.005054 | | 2 1 2 1 | 1 30 1 4 | 225 198 | (-) 25398 | -0.004785 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005594 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.004872 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.007261 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007411 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.005677 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.004810 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.005003 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.005554 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.007294 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.008274 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.005604 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.006056 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.006633 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.007551 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005235 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.005819 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.005744 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.006730 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.004647 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.005054 | | 3 1 3 1 | 1 30 1 4 | 256 198 | (-) 32838 | -0.004785 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.006179 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.010759 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011778 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.016170 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007615 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.006138 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011260 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006544 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007139 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.005857 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.005970 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007450 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.011707 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.006041 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008645 | | 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.005111 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005648 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.004994 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.008987 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011291 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.004961 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.010691 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.008648 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010776 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009264 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011653 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.012659 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.005323 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.005747 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.004725 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007294 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.008561 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.004945 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.004663 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005546 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011291 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.004961 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.012574 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.009480 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.004766 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010586 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.005885 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009156 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.009053 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.005229 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.004658 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.005818 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006541 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.010691 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.008648 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.009480 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.004766 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.006808 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005677 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005163 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010776 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009264 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010586 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.005885 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005677 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007430 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.011653 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.012659 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009156 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.009053 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005163 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.005323 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.005747 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.005229 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.004658 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.004725 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007294 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008561 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005818 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006541 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.004945 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.004663 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005546 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.006179 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.010759 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011778 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.016170 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.007615 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.006138 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011260 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006544 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007139 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.005857 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.005970 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007450 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.011707 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006041 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008645 | | 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.005111 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005648 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.004994 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.004686 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.004686 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.004686 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | -0.004686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9010 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.004556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4412 % Double Excitation Contribution (+/-): 0.4703 % / 1.0885 % ||T1||/||T2|| : 7.9469 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 | | -0.789853 | | 1 1 | 4 4 | 172 | | 0.372858 | | 1 1 | 7 4 | 175 | | -0.293907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.006557 | | 1 1 1 1 | 24 2 4 3 | 192 114 | (-) 18450 | 0.005059 | | 1 1 1 1 | 25 2 4 3 | 193 114 | (+) 18642 | -0.005257 | | 1 1 1 1 | 30 2 4 3 | 198 114 | (-) 19617 | 0.006053 | | 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | -0.005872 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.007416 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.006933 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.009307 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009961 | | 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | -0.006800 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.005625 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.014543 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | 0.011701 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.017967 | | 1 1 1 1 | 15 2 4 4 | 183 170 | (-) 16823 | 0.005532 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.016110 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.014862 | | 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.010765 | | 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | -0.006330 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.006116 | | 1 1 1 1 | 25 2 4 4 | 193 170 | (-) 18698 | -0.005689 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.007963 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.009897 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.006985 | | 1 1 1 1 | 10 4 4 4 | 178 172 | (-) 15925 | -0.005067 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.008216 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.007470 | | 1 1 1 1 | 18 4 4 4 | 186 172 | (-) 17377 | -0.006442 | | 1 1 1 1 | 22 4 4 4 | 190 172 | (-) 18127 | -0.005302 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.005745 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.005606 | | 1 1 1 1 | 18 7 4 4 | 186 175 | (-) 17380 | 0.006172 | | 2 1 2 1 | 16 2 1 3 | 240 114 | (-) 28794 | -0.005343 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.005019 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.006369 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008238 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.011380 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.013742 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.014067 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.017130 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.013553 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.016343 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.018238 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.022208 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.006918 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.008658 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007360 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.007903 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.011753 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.014284 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.006781 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.008273 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.007790 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.010401 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.006224 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.006465 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | -0.005157 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.007064 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.005646 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.006411 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.005544 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.007832 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.006859 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.008000 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.007928 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.010329 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.005408 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.006728 | | 2 1 2 1 | 15 4 1 4 | 239 172 | (-) 28613 | 0.005062 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.005104 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | 0.006516 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.005061 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.006154 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.008294 | | 2 1 2 1 | 10 7 1 4 | 234 175 | (-) 27436 | -0.005029 | | 3 1 3 1 | 16 2 1 3 | 271 114 | (-) 36699 | -0.005343 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.005019 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.006369 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008238 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.011380 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.013742 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.014067 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.017130 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.013553 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.016343 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.018238 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.022208 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.006918 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.008658 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007360 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.007903 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.011753 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.014284 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.006781 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.008273 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.007790 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.010401 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.006224 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.006465 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | -0.005157 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.007064 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.005646 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006411 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.005544 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.007832 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.006859 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.008000 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.007928 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.010329 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.005408 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.006728 | | 3 1 3 1 | 15 4 1 4 | 270 172 | (-) 36487 | 0.005062 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.005104 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | 0.006516 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.005061 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.006154 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.008294 | | 3 1 3 1 | 10 7 1 4 | 265 175 | (-) 35155 | -0.005029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.004994 ******************************************************************************* -------------------------- 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 0.2950747389 8.0293920904 2 0.3528536571 9.6016364324 3 0.3764050547 10.2425025615 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.000117799601881 @@ 2 2 -106.942338881417200 @@ 2 3 -106.918787483804962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3681 % Double Excitation Contribution : 4.6319 % ||T1||/||T2|| : 4.5375 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 | | 0.770774 | | 1 2 | 3 1 | 127 | | -0.485109 | | 1 2 | 6 1 | 130 | | -0.203457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.045611 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.051903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5795 % Double Excitation Contribution : 4.4205 % ||T1||/||T2|| : 4.6499 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 | | 0.758803 | | 2 1 | 2 4 | 95 | | -0.528173 | | 2 1 | 3 4 | 96 | | 0.220945 | | 2 1 | 4 4 | 97 | | -0.207246 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.042489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5459 % Double Excitation Contribution : 4.4541 % ||T1||/||T2|| : 4.6315 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 | | 0.812701 | | 1 2 | 4 1 | 128 | | -0.371345 | | 1 2 | 7 1 | 131 | | 0.251189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.044176 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.042927 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.056076 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.043918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.195495 Printed all double excitations greater than 0.042209 ******************************************************************************* -------------------------- 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 0.2918150844 7.9406923785 2 0.3505735334 9.5395911103 3 0.3734743021 10.1627527265 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.003377454135062 @@ 2 2 -106.944619005117744 @@ 2 3 -106.921718236404132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4995 % Double Excitation Contribution (+/-): 0.3744 % / 1.1261 % ||T1||/||T2|| : 8.1021 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 | | 0.767824 | | 1 2 | 2 1 | 126 | | 0.205541 | | 1 2 | 3 1 | 127 | | -0.491554 | | 1 2 | 6 1 | 130 | | -0.208572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.025354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4673 % Double Excitation Contribution (+/-): 0.4429 % / 1.0897 % ||T1||/||T2|| : 8.0154 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 | | 0.754279 | | 2 1 | 2 4 | 95 | | -0.544372 | | 2 1 | 3 4 | 96 | | 0.234640 | | 2 1 | 4 4 | 97 | | -0.224623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005917 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.005808 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007246 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.006420 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006370 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008969 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009362 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | -0.005135 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006367 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005931 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014923 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.010827 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.017059 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.006673 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007685 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011623 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013469 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.013732 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.015958 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.014052 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.016532 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017304 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020748 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007689 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009239 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.005900 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.006464 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.011329 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013611 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.006570 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007923 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007630 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010032 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005460 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005731 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005039 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006810 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.010101 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.007250 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011837 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010952 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.008803 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008129 | | 2 1 1 1 | 29 27 1 3 | 29 139 | (-) 27077 | 0.004992 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.006191 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.005928 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009126 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.006321 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.010695 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.007569 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012582 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.011535 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014485 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.005866 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007595 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008188 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009823 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.005721 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005752 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007267 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005512 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008498 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009968 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.009303 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.011021 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.010731 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012601 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011829 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014372 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.006410 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007494 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008083 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009717 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.005672 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005515 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007204 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005173 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005403 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005024 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005552 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005103 | | 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005089 | | 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | -0.005089 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.015354 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.013344 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010758 | | 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.006293 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.005563 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | -0.006100 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008055 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008886 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.006893 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.006976 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.013034 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.012018 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.015877 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.012479 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.016498 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017182 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.020901 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007460 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009247 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.005825 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.006426 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.011406 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013677 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.006656 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007959 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.005220 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.006467 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.006528 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.006450 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007773 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010091 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005509 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005726 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005139 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006818 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.005136 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.006304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.004952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5239 % Double Excitation Contribution (+/-): 0.3704 % / 1.1057 % ||T1||/||T2|| : 8.1699 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 | | -0.224850 | | 1 2 | 2 1 | 126 | | 0.794717 | | 1 2 | 4 1 | 128 | | -0.392469 | | 1 2 | 7 1 | 131 | | 0.274564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.026794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024299 ******************************************************************************* -------------------------- 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 0.2950747389 8.0293920904 2 0.3528536571 9.6016364324 3 0.3764050547 10.2425025615 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.000117799601909 @@ 3 2 -106.942338881417200 @@ 3 3 -106.918787483804977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3681 % Double Excitation Contribution : 4.6319 % ||T1||/||T2|| : 4.5375 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 | | 0.770774 | | 1 3 | 3 1 | 143 | | -0.485109 | | 1 3 | 6 1 | 146 | | -0.203457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.045611 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.051903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5795 % Double Excitation Contribution : 4.4205 % ||T1||/||T2|| : 4.6499 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 | | 0.758803 | | 3 1 | 2 4 | 95 | | -0.528173 | | 3 1 | 3 4 | 96 | | 0.220945 | | 3 1 | 4 4 | 97 | | -0.207246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.042489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5459 % Double Excitation Contribution : 4.4541 % ||T1||/||T2|| : 4.6315 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 | | 0.812701 | | 1 3 | 4 1 | 144 | | -0.371345 | | 1 3 | 7 1 | 147 | | 0.251189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.044176 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.042927 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.056076 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.043918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.195495 Printed all double excitations greater than 0.042209 ******************************************************************************* -------------------------- 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 0.2918150844 7.9406923785 2 0.3505735334 9.5395911103 3 0.3734743021 10.1627527265 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.003377454135077 @@ 3 2 -106.944619005117744 @@ 3 3 -106.921718236404146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4995 % Double Excitation Contribution (+/-): 0.3744 % / 1.1261 % ||T1||/||T2|| : 8.1021 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 | | 0.767824 | | 1 3 | 2 1 | 142 | | 0.205541 | | 1 3 | 3 1 | 143 | | -0.491554 | | 1 3 | 6 1 | 146 | | -0.208572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.025354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4673 % Double Excitation Contribution (+/-): 0.4429 % / 1.0897 % ||T1||/||T2|| : 8.0154 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 | | 0.754279 | | 3 1 | 2 4 | 95 | | -0.544372 | | 3 1 | 3 4 | 96 | | 0.234640 | | 3 1 | 4 4 | 97 | | -0.224623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005917 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.005808 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007246 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.006420 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006370 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008969 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009362 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | -0.005135 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006367 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005931 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014923 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.010827 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.017059 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006893 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.006976 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013034 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.012018 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.015877 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.012479 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.016498 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017182 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020901 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007460 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009247 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.005825 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.006426 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.011406 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013677 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.006656 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007959 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007773 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010091 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005509 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005726 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005139 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006818 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.010101 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.007250 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011837 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010952 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.008803 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008129 | | 3 1 1 1 | 29 27 1 3 | 29 139 | (-) 27077 | 0.004992 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.006191 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.005928 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005512 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009968 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.011021 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012601 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014372 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007494 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009717 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.005672 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007204 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009126 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.006321 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.010695 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007569 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012582 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011535 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014485 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.005866 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007595 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008188 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009823 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.005721 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005752 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007267 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005173 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005552 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005103 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005403 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005024 | | 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005089 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.015354 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.013344 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010758 | | 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.006293 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.005563 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | -0.006100 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008055 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008886 | | 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | -0.005089 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007685 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013469 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.015958 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.016532 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.020748 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009239 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.006464 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013611 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007923 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010032 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005731 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006810 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.005220 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.006467 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.006528 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.006304 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.006450 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.006673 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011623 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.013732 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.014052 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017304 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.007689 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.005900 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.011329 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.006570 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007630 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005460 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005039 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.005136 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008498 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.009303 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.010731 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.011829 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.006410 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008083 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.004952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5239 % Double Excitation Contribution (+/-): 0.3704 % / 1.1057 % ||T1||/||T2|| : 8.1699 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 | | -0.224850 | | 1 3 | 2 1 | 142 | | 0.794717 | | 1 3 | 4 1 | 144 | | -0.392469 | | 1 3 | 7 1 | 147 | | 0.274564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.026794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024299 ******************************************************************************* -------------------------- 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 0.3619021354 9.8478580532 2 0.3632429318 9.8843429801 3 0.4345345926 11.8242877520 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.933290403068199 @@ 4 2 -106.931949606636366 @@ 4 3 -106.860657945878430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3929 % Double Excitation Contribution : 4.6071 % ||T1||/||T2|| : 4.5503 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 | | 0.538826 | | 2 3 | 2 1 | 97 | | -0.371858 | | 3 2 | 1 1 | 65 | | 0.538825 | | 3 2 | 2 1 | 66 | | -0.371857 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010153 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010080 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010080 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010153 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009869 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012325 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.010618 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014692 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024744 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.028612 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.030144 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036454 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.017405 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013464 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024700 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014224 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015371 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012693 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.012704 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020757 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.023602 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024428 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029204 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013391 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.010355 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.019087 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.010919 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012183 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009617 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.008848 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011442 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018384 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.019597 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022091 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024504 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.013206 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016957 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.009777 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010551 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.008723 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017231 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.012259 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.018219 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016478 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.014688 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.010934 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.010409 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.012704 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020757 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.023602 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.024428 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029204 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013391 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.010355 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.019087 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.010724 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.011843 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011197 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.008848 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016957 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.009777 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010551 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.008937 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.008920 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010529 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017231 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.012259 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.018219 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016478 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.014688 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010464 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016134 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.016257 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018727 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.019656 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.010814 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013278 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.008920 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.010529 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009869 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012325 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.010618 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.010919 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012183 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009617 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.014692 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024744 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.028612 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.030144 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036454 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.017405 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013464 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024700 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010464 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016134 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.016257 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018727 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019656 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.010814 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.010934 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.010409 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.010724 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.011843 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011197 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.008937 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009468 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014224 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015371 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012693 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013278 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011442 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018384 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.019597 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022091 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.024504 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.013206 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.008723 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.195339 Printed all double excitations greater than 0.008586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6155 % Double Excitation Contribution : 4.3845 % ||T1||/||T2|| : 4.6699 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 | | 0.541311 | | 2 3 | 2 1 | 97 | | -0.370276 | | 3 2 | 1 1 | 65 | | -0.541312 | | 3 2 | 2 1 | 66 | | 0.370276 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010218 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010218 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010218 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010218 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009881 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012364 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.010660 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.012580 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.023336 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.028047 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.029647 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.036350 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.017291 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.013508 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024677 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014216 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015362 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012709 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.008400 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.012580 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020611 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.023540 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.024387 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.029288 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.013438 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.010437 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019182 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.010986 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012275 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009684 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.008807 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.015579 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.018232 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.020925 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023915 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.012853 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016660 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.009613 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010375 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017328 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.012319 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.018312 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016555 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.014757 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.010987 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.010457 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.012580 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020611 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.023540 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.024387 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029288 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013438 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.010437 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.019182 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.010706 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.011809 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011157 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.008807 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016660 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.009613 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010375 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.008692 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.009887 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.017328 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.012319 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.018312 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.016555 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.014757 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008415 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010117 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.015579 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.015920 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018291 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019501 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.010720 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013223 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008512 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.009887 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009881 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012364 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.010660 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.010986 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012275 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009684 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012580 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023336 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.028047 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029647 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036350 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.017291 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013507 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024677 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010117 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015579 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015920 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018291 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019501 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.010720 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.010987 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.010457 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.010706 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.011809 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011157 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.008692 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014216 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015362 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012709 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.008400 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008415 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013223 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.008512 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015579 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.018232 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020925 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023915 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.008376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4996 % Double Excitation Contribution : 4.5004 % ||T1||/||T2|| : 4.6066 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 | | 0.408365 | | 2 3 | 2 1 | 97 | | 0.513374 | | 2 3 | 4 1 | 99 | | 0.205859 | | 3 2 | 1 1 | 65 | | 0.408362 | | 3 2 | 2 1 | 66 | | 0.513370 | | 3 2 | 4 1 | 68 | | 0.205857 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | 0.009703 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | -0.009609 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | -0.009609 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | -0.009704 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.009390 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.011088 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016690 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.021928 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.021319 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.028167 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.012120 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011362 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.018837 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.010848 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.011741 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010229 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.009487 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012983 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.018019 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.016337 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.022458 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.008724 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.009186 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.014393 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.009211 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.009376 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013407 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.010845 | | 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | 0.009637 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011336 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024942 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.026443 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029790 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.034258 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017426 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012167 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.023590 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013584 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014635 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011848 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.011420 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.012217 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.010067 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014157 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.010039 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.014502 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012716 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.012266 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.008588 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.009487 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012983 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.018020 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.016337 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.022458 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.008724 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.009186 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.014393 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015834 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.011298 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.017009 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015752 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013407 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.010846 | | 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | 0.009637 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.023591 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013584 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014635 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011848 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014157 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.010039 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014502 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012716 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.012266 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.011769 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.009991 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.008801 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.021527 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021443 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024715 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027250 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013907 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.009049 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.018334 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.010471 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.011614 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.008930 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.009390 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.009211 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.011088 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016690 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.021928 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.021319 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.028167 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012120 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011362 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018837 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.008801 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.021527 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021444 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024715 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027250 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013907 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.009050 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.008588 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015834 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.011298 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.017009 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.015752 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.012031 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.009685 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013518 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012722 | | 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | 0.009332 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.010849 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.011741 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010229 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.009376 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.011769 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.009991 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.018334 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.010472 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.011614 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.008930 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011337 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024943 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.026443 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029791 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.034258 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017426 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012167 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.011420 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.012217 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.010067 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.012031 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.009685 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013518 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012722 | | 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | 0.009332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.008486 ******************************************************************************* -------------------------- 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 0.3580741292 9.7436927062 2 0.3627372027 9.8705813909 3 0.4329624054 11.7815063609 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.937118409253571 @@ 4 2 -106.932455335750362 @@ 4 3 -106.862230133117464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6053 % Double Excitation Contribution (+/-): 0.3203 % / 1.0744 % ||T1||/||T2|| : 8.4084 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 | | 0.529782 | | 2 3 | 2 1 | 97 | | -0.387143 | | 3 2 | 1 1 | 65 | | 0.529762 | | 3 2 | 2 1 | 66 | | -0.387142 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.004925 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.004991 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004991 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.004925 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.004841 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006057 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005221 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006088 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011317 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013652 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014463 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017791 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.008489 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006620 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012111 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006987 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007563 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006239 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.004866 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.004870 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009186 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.008321 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011110 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008698 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011584 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011697 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014193 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.005125 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006493 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.005084 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007627 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009331 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.005350 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005013 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005981 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007944 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.009449 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010777 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012534 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.006710 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008765 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.005086 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005521 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007274 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008493 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.005127 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.006036 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007663 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008977 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006937 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008119 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006001 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007223 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.005396 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.005114 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.004866 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009187 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011110 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011585 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014194 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006494 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.005085 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009332 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.004788 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.005638 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.005271 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006215 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.004986 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005871 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008765 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005086 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005521 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.005561 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007273 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008493 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.005127 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.006036 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007662 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008976 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006937 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008118 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.006001 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.007223 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006443 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007537 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005324 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008904 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007861 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009938 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.005430 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005509 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006811 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005562 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.004842 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006057 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005222 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.005350 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005982 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006088 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011317 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013653 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014464 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017792 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008489 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006620 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012111 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.004870 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006443 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007537 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008904 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009938 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.005430 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.005396 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.005114 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.004789 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.005638 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.005271 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006216 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.004987 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005871 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006987 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007563 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006239 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006811 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007943 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.009449 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010777 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012534 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.006710 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.008322 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008698 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005324 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011698 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007860 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.005125 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005014 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007627 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.004724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5280 % Double Excitation Contribution (+/-): 0.3345 % / 1.1375 % ||T1||/||T2|| : 8.1813 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 | | -0.547623 | | 2 3 | 2 1 | 97 | | 0.376955 | | 3 2 | 1 1 | 65 | | 0.547644 | | 3 2 | 2 1 | 66 | | -0.376966 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005117 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005117 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005117 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005117 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005017 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006261 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005391 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007392 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012477 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014478 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015265 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018517 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.008848 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006861 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012570 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007246 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007839 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006467 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005113 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005288 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009618 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.008883 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011572 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009266 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012029 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012388 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014675 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.005404 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006683 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.005242 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008024 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009613 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.005502 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005287 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006141 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004860 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.005665 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009113 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.009836 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011046 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012415 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.006679 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008618 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.004990 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005410 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007501 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008767 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.005297 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.006233 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007899 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.009265 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007155 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008376 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006206 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007463 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.005559 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.005288 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005113 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009618 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011572 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012028 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014674 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.006683 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.005242 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009612 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.005447 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.005079 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.006018 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005688 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008617 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.004990 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005410 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005321 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007501 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008767 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.005297 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.006233 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007900 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009265 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007155 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008377 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.006206 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.007464 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006508 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007444 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005507 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008859 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008005 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009669 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.005302 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005576 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006594 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005321 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005017 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006261 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.005391 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.005502 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006140 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004859 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.007392 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.012476 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014478 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015265 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018517 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.008847 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.006861 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012570 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005288 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006508 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007444 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008858 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009668 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.005302 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.005559 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.005288 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.005447 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.005080 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006018 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005688 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007246 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007839 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006467 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006594 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.005665 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009113 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009835 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011045 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012414 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.006679 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008883 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009265 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005507 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012387 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008005 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.005404 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.005287 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008024 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.004853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5101 % Double Excitation Contribution (+/-): 0.3700 % / 1.1199 % ||T1||/||T2|| : 8.1313 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 | | 0.437382 | | 2 3 | 2 1 | 97 | | 0.499349 | | 2 3 | 4 1 | 99 | | 0.213298 | | 3 2 | 1 1 | 65 | | 0.437722 | | 3 2 | 2 1 | 66 | | 0.499734 | | 3 2 | 4 1 | 68 | | 0.213447 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005037 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005061 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010087 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.011715 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011984 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015142 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.006649 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006025 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.010131 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005823 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006288 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005465 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011234 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008357 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.008421 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.009616 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009561 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009436 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010477 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012105 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006425 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007768 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.004945 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.005334 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006541 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.005291 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007061 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010139 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012898 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013543 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016551 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008243 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.005977 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.011399 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006595 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007134 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.005759 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | 0.005023 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.006528 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007526 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.005346 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.006634 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007730 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005827 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.006797 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.005546 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.006527 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008351 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.009607 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009428 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.012094 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007762 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006629 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007741 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.005513 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007057 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008300 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006516 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007677 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.005329 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006536 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.005287 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.011391 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006590 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007129 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.005755 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006533 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007532 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.005351 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.006640 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007736 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005832 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006803 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.005551 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.006533 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | 0.005720 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006227 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.008035 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008896 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010477 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.006245 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010905 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010763 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013110 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006493 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.007132 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008822 | | 3 1 2 1 | 20 38 1 3 | 84 150 | (-) 57274 | -0.005066 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005646 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005033 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.004941 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005056 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010080 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.011706 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.011974 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015129 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.006644 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006020 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010123 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011225 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006222 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.008027 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010469 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010895 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013099 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006489 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006635 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007748 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.005518 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.007063 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.008307 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006522 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007683 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.005060 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.005658 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.006445 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005819 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006283 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005461 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | 0.005715 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008815 | | 2 1 3 1 | 4 52 1 4 | 99 220 | (-) 66109 | -0.005062 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005641 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007056 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010128 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012887 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013532 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016539 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008237 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.005972 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.008412 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008891 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009553 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.006239 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | 0.005020 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.005057 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.005654 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010468 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010754 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.006441 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006420 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.007126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.004882 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 : -107.2951925384855940 Iter. 1: Coupled cluster CC3 energy : -107.3056179033229540 Iter. 2: Coupled cluster CC3 energy : -107.3051095476228909 Iter. 3: Coupled cluster CC3 energy : -107.3052092794481638 Iter. 4: Coupled cluster CC3 energy : -107.3052710720261587 Iter. 5: Coupled cluster CC3 energy : -107.3052737845980431 Iter. 6: Coupled cluster CC3 energy : -107.3052686967190112 Iter. 7: Coupled cluster CC3 energy : -107.3052691119771964 Iter. 8: Coupled cluster CC3 energy : -107.3052694583081035 Iter. 9: Coupled cluster CC3 energy : -107.3052693686650372 Iter. 10: Coupled cluster CC3 energy : -107.3052693916206835 Iter. 11: Coupled cluster CC3 energy : -107.3052693963777244 CC3 energy converged to within 0.10D-07 is -107.305269396378 Final 2-norm of the CC vector function: 3.58209850D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9237565494 Total RSTAR energy: -107.2951925385 Total CC3 energy: -107.3052693964 +--------------------------------------------+ ! 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= 0.365820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2797412038 7.6121453767 2 0.3614235799 9.8348358942 3 0.3628693169 9.8741764012 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.025528192552088 @@ 1 2 -106.943845816515775 @@ 1 3 -106.942400079439892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5908 % Double Excitation Contribution : 8.4092 % ||T1||/||T2|| : 3.3003 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 | | 0.749619 | | 1 1 | 3 4 | 171 | | -0.483932 | | 1 1 | 6 4 | 174 | | -0.209115 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058631 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.058602 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058631 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.058602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7602 % Double Excitation Contribution : 7.2398 % ||T1||/||T2|| : 3.5795 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 | | -0.530504 | | 2 2 | 2 1 | 226 | | 0.367582 | | 3 3 | 1 1 | 256 | | 0.530504 | | 3 3 | 2 1 | 257 | | -0.367582 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011817 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013845 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.010826 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011016 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.028838 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.017548 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.018071 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | -0.010973 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.025324 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.016140 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020675 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013884 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.017708 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.012543 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011817 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.013845 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.010826 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011016 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.028838 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.017548 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.018071 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | 0.010973 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.025324 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.016140 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020675 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013884 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.017708 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.012543 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.021573 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.050931 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.046317 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.046786 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.046886 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.022793 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.015470 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028059 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.015414 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016072 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012350 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.024955 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.035581 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.038380 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.031717 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.018240 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.019390 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011020 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.018336 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.014143 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | 0.011169 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.010913 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019911 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.031649 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.032137 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.037988 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.017119 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.012479 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022036 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.012010 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012912 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019911 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.015733 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017971 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024138 | | 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.012349 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.015023 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.031649 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.015733 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.032137 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017971 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.037988 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.024138 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.017119 | | 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.012349 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.012479 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022036 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.015023 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012010 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012912 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.021573 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.050931 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.046317 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.046786 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.046886 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.022793 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.015470 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028059 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.015414 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016072 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012350 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.024955 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.035581 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.038380 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.031717 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.018240 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.019390 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011020 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.018336 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.014143 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | -0.011169 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.010913 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010780 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192624 Printed all double excitations greater than 0.010763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0046 % Double Excitation Contribution : 7.9954 % ||T1||/||T2|| : 3.3922 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 | | -0.784844 | | 1 1 | 4 4 | 172 | | 0.357217 | | 1 1 | 7 4 | 175 | | -0.249598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.058279 | | 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.057395 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.062408 | | 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.057395 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.062408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.191838 Printed all double excitations greater than 0.056552 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= 0.362869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279748 7.612330 2 0.361424 9.834851 3 0.362874 9.874314 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.942395006779137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5999 % Double Excitation Contribution : 8.4001 % ||T1||/||T2|| : 3.3022 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 | | 0.749660 | | 1 1 | 3 4 | 171 | | -0.483948 | | 1 1 | 6 4 | 174 | | -0.209112 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058587 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.058574 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058587 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.058574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.191416 Printed all double excitations greater than 0.057966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7656 % Double Excitation Contribution : 7.2344 % ||T1||/||T2|| : 3.5809 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 | | -0.530536 | | 2 2 | 2 1 | 226 | | 0.367574 | | 3 3 | 1 1 | 256 | | 0.530536 | | 3 3 | 2 1 | 257 | | -0.367574 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011814 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013842 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.010824 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011008 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.028817 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.017536 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.018062 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | -0.010968 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.025313 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.016133 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020669 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013879 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.017705 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.012541 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011814 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.013842 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.010824 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011008 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.028817 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.017536 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.018062 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | 0.010968 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.025313 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.016133 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020669 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013879 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.017705 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.012541 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.021557 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.050897 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.046292 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.046764 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.046871 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.022787 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.015467 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028055 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.015413 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016072 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012351 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.024940 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.035567 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.038364 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.031709 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.018235 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.019386 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011019 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.018334 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.014142 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | 0.011167 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.010913 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019896 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.031628 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.032118 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.037973 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.017113 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.012476 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022032 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.012009 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012911 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019896 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.015722 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017960 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024130 | | 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.012345 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.015020 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.031628 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.015722 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.032118 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017960 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.037973 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.024130 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.017113 | | 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.012345 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.012476 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022032 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.015020 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012009 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012911 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.021557 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.050897 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.046292 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.046764 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.046871 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.022787 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.015467 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028055 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.015413 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016072 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012351 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.024940 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.035567 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.038364 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.031709 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.018235 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.019386 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011019 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.018334 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.014142 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | -0.011167 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.010913 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010779 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192630 Printed all double excitations greater than 0.010759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0127 % Double Excitation Contribution : 7.9873 % ||T1||/||T2|| : 3.3941 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 | | -0.784883 | | 1 1 | 4 4 | 172 | | 0.357226 | | 1 1 | 7 4 | 175 | | -0.249601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.058233 | | 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.057348 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.062379 | | 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.057348 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.062379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.191846 Printed all double excitations greater than 0.056524 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= 0.361424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279748 7.612337 2 0.361421 9.834769 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.943848280574741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6047 % Double Excitation Contribution : 8.3953 % ||T1||/||T2|| : 3.3033 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 | | 0.749681 | | 1 1 | 3 4 | 171 | | -0.483962 | | 1 1 | 6 4 | 174 | | -0.209114 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058560 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.058559 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058560 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.058559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7656 % Double Excitation Contribution : 7.2344 % ||T1||/||T2|| : 3.5809 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 | | -0.530536 | | 2 2 | 2 1 | 226 | | 0.367574 | | 3 3 | 1 1 | 256 | | 0.530536 | | 3 3 | 2 1 | 257 | | -0.367574 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011814 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013842 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.010824 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011008 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.028817 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.017536 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.018062 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | -0.010968 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.025313 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.016133 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020669 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013879 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.017705 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.012541 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011814 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.013842 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.010824 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011008 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.028817 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.017536 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.018062 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | 0.010968 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.025313 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.016133 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020669 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013879 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.017705 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.012541 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.021557 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.050897 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.046292 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.046764 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.046871 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.022787 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.015467 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028055 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.015413 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016072 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012351 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.024940 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.035567 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.038364 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.031709 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.018235 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.019386 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011019 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.018334 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.014142 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | 0.011167 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.010913 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019896 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.031628 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.032118 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.037973 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.017113 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.012476 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022032 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.012009 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012911 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019896 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.015722 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017960 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024130 | | 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.012345 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.015020 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.031628 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.015722 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.032118 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017960 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.037973 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.024130 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.017113 | | 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.012345 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.012476 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022032 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.015020 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012009 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012911 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.021557 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.050897 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.046292 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.046764 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.046871 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.022787 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.015467 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028055 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.015413 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016072 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012351 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.024940 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.035567 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.038364 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.031709 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.018235 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.019386 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011019 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.018334 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.014142 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | -0.011167 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.010913 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010779 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192630 Printed all double excitations greater than 0.010759 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279873 7.615726 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279873 7.615736 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.025396254192103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8391 % Double Excitation Contribution : 8.1609 % ||T1||/||T2|| : 3.3546 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 | | 0.750536 | | 1 1 | 3 4 | 171 | | -0.484495 | | 1 1 | 6 4 | 174 | | -0.209321 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.057306 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.057799 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.057306 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.057799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057135 -------------------------- 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= 0.362345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2783363471 7.5739172798 2 0.3523110079 9.5868701983 3 0.3600805299 9.7982896454 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.026933049303238 @@ 1 2 -106.952958388441729 @@ 1 3 -106.945188866486035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6599 % Double Excitation Contribution (+/-): 1.1542 % / 2.1860 % ||T1||/||T2|| : 5.3795 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 | | 0.763233 | | 1 1 | 3 4 | 171 | | -0.496679 | | 1 1 | 6 4 | 174 | | -0.215138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007909 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007344 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009356 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007358 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010833 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009921 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010510 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024054 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.007646 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.015634 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023755 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019886 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015319 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013608 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.007732 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.007890 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009002 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.008514 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.014880 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.009585 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.014993 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012863 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.009260 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.009329 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.007345 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014170 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.015888 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023767 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026863 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.025030 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.027925 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026428 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.030036 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.025521 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.029837 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013480 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015342 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014536 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017129 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007894 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009404 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008723 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011510 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008612 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010102 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014778 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017400 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015225 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017400 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017132 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019946 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015732 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018748 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009523 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010813 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009430 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011181 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007582 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007497 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007517 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009157 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007496 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014170 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.015888 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023767 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026863 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.025030 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.027925 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026428 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.030036 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.025521 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.029837 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013480 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015342 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014536 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017129 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007894 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009404 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008723 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011510 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008612 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010102 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014778 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017400 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015225 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017400 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017132 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019946 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015732 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018748 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009523 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010813 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009430 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011181 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007582 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007497 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007517 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009157 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.196632 Printed all double excitations greater than 0.007310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7563 % Double Excitation Contribution (+/-): 0.9570 % / 1.2867 % ||T1||/||T2|| : 6.6007 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 | | 0.497330 | | 2 2 | 2 1 | 226 | | -0.386602 | | 3 3 | 1 1 | 256 | | 0.497330 | | 3 3 | 2 1 | 257 | | -0.386602 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006350 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006436 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.006815 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012980 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012320 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.009680 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.007463 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.007830 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.008245 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010605 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.011566 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.007753 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.008099 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008661 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009554 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006568 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007111 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.007209 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.008199 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006350 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006436 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.006815 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012980 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012320 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.009680 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007463 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.007830 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.008245 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.010605 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011566 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.007753 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.008099 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008661 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009554 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006568 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007111 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.007209 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.008199 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009582 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015844 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016720 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.020668 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009706 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007222 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.012872 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007165 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007554 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008506 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010133 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014555 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.007488 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009709 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.017187 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.020367 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008564 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017942 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.014010 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017471 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014394 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.016330 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.017306 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.007538 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.007822 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.008779 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010146 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.020367 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008564 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021196 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.014936 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.007434 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.016029 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008701 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012130 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011999 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.007052 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.006137 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006778 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007605 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.017942 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014010 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.014936 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.007434 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009704 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007935 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006222 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017471 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014394 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.016029 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008701 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007935 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010057 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.016330 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.017306 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012130 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011999 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006222 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.007538 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.007822 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.007052 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.006137 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008779 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010146 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006778 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007605 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009582 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015844 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016720 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.020668 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.009706 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.007222 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012872 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007165 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007554 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008506 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010133 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014555 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.007488 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8993 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.005992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9188 % Double Excitation Contribution (+/-): 1.0593 % / 2.0219 % ||T1||/||T2|| : 5.6084 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 | | -0.784381 | | 1 1 | 4 4 | 172 | | 0.373673 | | 1 1 | 7 4 | 175 | | -0.282779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.007846 | | 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | -0.007510 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009259 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.008074 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.010742 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.010409 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.009264 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.023553 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.007271 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | 0.016860 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.024649 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.020081 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.017700 | | 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.012391 | | 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | -0.007240 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.007932 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.009722 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.011396 | | 1 1 1 1 | 10 4 4 4 | 178 172 | (-) 15925 | -0.007296 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.011228 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009316 | | 1 1 1 1 | 18 4 4 4 | 186 172 | (-) 17377 | -0.007642 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007233 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.007284 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.007652 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007852 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.013318 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.016202 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.022554 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.025622 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.025475 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.029105 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.023873 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.027136 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.026778 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.031250 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.010342 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.012307 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.009259 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.009607 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.014424 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.017091 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.007739 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.009305 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.008436 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.011332 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.010823 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.011466 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.010191 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.013080 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011690 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.012859 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.011575 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.014358 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.008087 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.008652 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | 0.009803 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007512 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.008069 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.010487 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.007284 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.007652 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007852 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.013318 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.016202 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.022554 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.025622 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.025475 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.029105 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.023873 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.027136 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.026778 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.031250 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.010342 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.012307 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.009259 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.009607 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.014424 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.017091 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.007739 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.009305 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.008436 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.011332 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.010823 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.011466 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.010191 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.013080 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011690 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.012859 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.011575 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.014358 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.008087 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.008652 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | 0.009803 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007512 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.008069 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.010487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.007021 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= 0.360081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278346 7.574180 2 0.352293 9.586379 3 0.360086 9.798441 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.945183303314693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6631 % Double Excitation Contribution (+/-): 1.1529 % / 2.1840 % ||T1||/||T2|| : 5.3822 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 | | 0.763247 | | 1 1 | 3 4 | 171 | | -0.496681 | | 1 1 | 6 4 | 174 | | -0.215132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007908 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007342 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009355 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007358 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010832 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009921 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010501 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024034 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.007640 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.015625 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023746 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019879 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015314 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013606 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.007730 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.007888 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009001 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.008513 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.014870 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.009579 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.014987 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012859 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.009258 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.009328 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.007339 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014156 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.015872 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023745 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026839 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.025008 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.027904 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026410 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.030017 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.025509 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.029826 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013475 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015336 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014534 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017127 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007893 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009403 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008722 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011509 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007308 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008605 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010094 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014767 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017387 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015215 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017389 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017122 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019935 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015725 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018742 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009520 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010810 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009429 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011180 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007582 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007492 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007512 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009152 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007493 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014156 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.015872 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023745 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026839 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.025008 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.027904 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026410 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.030017 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.025509 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.029826 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013475 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015336 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014534 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017127 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007893 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009403 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008722 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011509 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007308 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008605 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010094 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014767 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017387 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015215 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017389 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017122 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019935 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015725 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018742 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009520 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010810 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009429 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011180 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007582 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007492 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007512 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009152 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196635 Printed all double excitations greater than 0.007307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7564 % Double Excitation Contribution (+/-): 0.9569 % / 1.2867 % ||T1||/||T2|| : 6.6008 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 | | 0.497348 | | 2 2 | 2 1 | 226 | | -0.386616 | | 3 3 | 1 1 | 256 | | 0.497348 | | 3 3 | 2 1 | 257 | | -0.386616 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006350 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006432 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.006809 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012979 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012321 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.009679 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.007465 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.007830 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.008245 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010606 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.011567 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.007753 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.008100 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008661 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009554 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006569 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007112 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.007209 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.008199 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006350 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006432 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.006809 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012979 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012321 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.009679 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007465 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.007830 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.008245 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.010606 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011567 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.007753 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.008100 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008661 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009554 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006569 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007112 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.007209 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.008199 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009583 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015845 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016721 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.020669 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009706 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007222 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.012872 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007165 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007554 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008507 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010133 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014556 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.007488 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009710 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.017188 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.020368 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008564 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017943 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.014011 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017472 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014395 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.016331 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.017306 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.007539 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.007822 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.008779 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010146 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.020368 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008564 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021197 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.014937 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.007435 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.016030 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008702 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012131 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012000 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.007053 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.006138 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006778 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007606 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.017943 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014011 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.014937 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.007435 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009704 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007936 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006222 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017472 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014395 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.016030 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008702 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007936 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010057 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.016331 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.017306 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012131 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012000 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006222 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.007539 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.007822 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.007053 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.006138 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008779 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010146 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006778 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007606 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009583 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015845 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016721 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.020669 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.009706 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.007222 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012872 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007165 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007554 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008507 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010133 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014556 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.007488 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8993 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.005991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9215 % Double Excitation Contribution (+/-): 1.0582 % / 2.0203 % ||T1||/||T2|| : 5.6110 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 | | -0.784400 | | 1 1 | 4 4 | 172 | | 0.373688 | | 1 1 | 7 4 | 175 | | -0.282766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.007845 | | 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | -0.007509 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009258 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.008073 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.010740 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.010407 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.009256 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.023539 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.007267 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | 0.016853 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.024639 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.020075 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.017696 | | 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.012389 | | 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | -0.007239 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.007932 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.009721 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.011389 | | 1 1 1 1 | 10 4 4 4 | 178 172 | (-) 15925 | -0.007292 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.011224 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009314 | | 1 1 1 1 | 18 4 4 4 | 186 172 | (-) 17377 | -0.007641 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007230 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.007278 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.007648 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007847 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.013305 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.016187 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.022534 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.025601 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.025457 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.029086 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.023858 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.027121 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.026769 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.031240 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.010338 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.012302 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.009256 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.009606 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.014421 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.017087 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.007738 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.009304 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.008435 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.011331 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.010814 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.011458 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.010183 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.013073 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011683 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.012853 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.011571 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.014353 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.008085 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.008647 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | 0.009799 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007509 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.008065 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.010484 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.007278 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.007648 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007847 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.013305 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.016187 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.022534 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.025601 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.025457 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.029086 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.023858 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.027121 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.026769 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.031240 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.010338 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.012302 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.009256 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.009606 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.014421 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.017087 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.007738 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.009304 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.008435 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.011331 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.010814 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.011458 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.010183 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.013073 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011683 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.012853 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.011571 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.014353 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.008085 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.008647 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | 0.009799 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007509 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.008065 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.010484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.007018 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= 0.352293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278351 7.574316 2 0.352308 9.586795 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.952961139716237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6745 % Double Excitation Contribution (+/-): 1.1481 % / 2.1774 % ||T1||/||T2|| : 5.3917 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 | | 0.763290 | | 1 1 | 3 4 | 171 | | -0.496718 | | 1 1 | 6 4 | 174 | | -0.215137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007906 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007337 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009349 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007356 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010830 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009924 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010473 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023977 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.007626 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.015600 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023716 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019866 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015307 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013603 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.007728 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.007887 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009004 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.008518 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.014835 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.009563 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.014970 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012851 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.009254 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.009326 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.007321 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014097 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.015816 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023661 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026758 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.024933 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.027832 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026342 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029951 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.025470 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.029786 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013455 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015315 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014526 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017119 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007893 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009402 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008724 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011510 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007300 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008571 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010060 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014717 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017338 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015170 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017345 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017081 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019896 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015702 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018718 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009507 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010797 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009424 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011175 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007582 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007473 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007496 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009137 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007484 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014097 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.015816 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023661 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026758 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.024933 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.027832 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026342 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029951 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.025470 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.029786 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013455 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015315 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014526 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017119 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007893 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009402 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008724 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011510 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007300 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008571 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010060 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014717 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017338 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015170 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017345 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017081 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019896 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015702 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018718 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009507 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010797 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009424 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011175 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007582 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007473 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007496 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009137 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196646 Printed all double excitations greater than 0.007294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7627 % Double Excitation Contribution (+/-): 0.9536 % / 1.2837 % ||T1||/||T2|| : 6.6103 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 | | 0.497392 | | 2 2 | 2 1 | 226 | | -0.386620 | | 3 3 | 1 1 | 256 | | 0.497392 | | 3 3 | 2 1 | 257 | | -0.386620 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006347 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006408 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.006789 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012941 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012286 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.009657 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.007448 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.007813 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.008228 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010587 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.011548 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.007742 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.008089 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008651 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009544 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006562 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007106 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.007203 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.008192 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006347 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006408 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.006789 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012941 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012286 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.009657 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007448 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.007813 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.008228 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.010587 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011548 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.007742 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.008089 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008651 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009544 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006562 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007106 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.007203 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.008192 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009559 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015808 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016689 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.020645 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009697 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007217 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.012866 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007163 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007553 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008490 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010118 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014541 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.007480 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009706 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.017128 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.020308 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008538 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017896 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.013974 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017436 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014365 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.016308 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.017282 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.007531 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.007814 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.008775 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010141 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.020308 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008538 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021147 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.014908 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.007418 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.016003 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008686 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012118 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011985 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.007046 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.006131 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006776 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007602 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.017896 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.013974 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.014908 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.007418 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009691 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007927 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006219 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017436 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014365 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.016003 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008686 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007927 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010045 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.016308 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.017282 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012118 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011985 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006219 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.007531 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.007814 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.007046 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.006131 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008775 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010141 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006776 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007602 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009559 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015808 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016689 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.020645 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.009697 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.007217 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012866 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007163 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007553 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008490 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010118 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014541 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.007480 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8993 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.005983 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278450 7.577020 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.026819008880253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7751 % Double Excitation Contribution (+/-): 1.1055 % / 2.1194 % ||T1||/||T2|| : 5.4780 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 | | 0.763537 | | 1 1 | 3 4 | 171 | | -0.496901 | | 1 1 | 6 4 | 174 | | -0.215184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007874 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007278 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009288 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007327 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010794 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009931 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010232 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023458 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.007491 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.015373 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023438 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019729 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015235 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013554 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.007704 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.007872 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009020 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.008547 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.014528 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.009433 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.014805 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012769 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.009215 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.009294 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.013588 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.015329 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022917 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026044 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.024272 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.027192 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025730 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029361 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.025101 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.029420 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013260 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015128 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014439 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017036 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007871 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009383 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008719 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011502 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007237 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008269 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009768 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014274 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016911 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.014781 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.016968 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016710 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019541 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015485 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018505 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009382 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010679 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009370 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011125 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007577 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007307 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007346 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009000 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007406 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.013588 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.015329 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022917 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026044 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.024272 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.027192 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025730 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029361 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.025101 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.029420 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013260 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015128 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014439 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017036 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007871 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009383 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008719 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011502 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007237 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008269 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009768 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014274 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016911 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.014781 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.016968 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016710 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019541 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015485 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018505 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009382 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010679 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009370 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011125 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007577 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007307 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007346 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009000 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.007183 ******************************************************************************* -------------------------- 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= 0.376405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2934135841 7.9841897684 2 0.3501183412 9.5272047010 3 0.3756701970 10.2225060681 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.011855812313144 @@ 2 2 -106.955151055192303 @@ 2 3 -106.929599199330653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0348 % Double Excitation Contribution : 7.9652 % ||T1||/||T2|| : 3.3992 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 | | 0.755396 | | 1 2 | 3 1 | 127 | | -0.478769 | | 1 2 | 6 1 | 130 | | -0.202776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.059322 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064458 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.065684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0418 % Double Excitation Contribution : 7.9582 % ||T1||/||T2|| : 3.4008 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 | | 0.745762 | | 2 1 | 2 4 | 95 | | -0.518892 | | 2 1 | 3 4 | 96 | | 0.211827 | | 2 1 | 4 4 | 97 | | -0.203395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058440 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.059239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4934 % Double Excitation Contribution : 7.5066 % ||T1||/||T2|| : 3.5102 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 | | 0.798580 | | 1 2 | 4 1 | 128 | | -0.369446 | | 1 2 | 7 1 | 131 | | 0.246453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.063802 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.060423 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.070528 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.055424 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.059100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054797 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= 0.375670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293412 7.984154 2 0.350117 9.527160 3 0.375669 10.222461 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.929600862587776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0348 % Double Excitation Contribution : 7.9652 % ||T1||/||T2|| : 3.3992 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 | | 0.755396 | | 1 2 | 3 1 | 127 | | -0.478769 | | 1 2 | 6 1 | 130 | | -0.202776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.059322 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064458 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.065684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0418 % Double Excitation Contribution : 7.9582 % ||T1||/||T2|| : 3.4008 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 | | 0.745762 | | 2 1 | 2 4 | 95 | | -0.518892 | | 2 1 | 3 4 | 96 | | 0.211827 | | 2 1 | 4 4 | 97 | | -0.203395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058440 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.059239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4934 % Double Excitation Contribution : 7.5066 % ||T1||/||T2|| : 3.5102 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 | | 0.798580 | | 1 2 | 4 1 | 128 | | -0.369446 | | 1 2 | 7 1 | 131 | | 0.246453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.063802 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.060423 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.070528 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.055424 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.059100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054797 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= 0.350117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293420 7.984360 2 0.350144 9.527893 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.955125765638783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0973 % Double Excitation Contribution : 7.9027 % ||T1||/||T2|| : 3.4138 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 | | 0.755672 | | 1 2 | 3 1 | 127 | | -0.478924 | | 1 2 | 6 1 | 130 | | -0.202821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.058982 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064156 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.065496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.191935 Printed all double excitations greater than 0.056223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1093 % Double Excitation Contribution : 7.8907 % ||T1||/||T2|| : 3.4166 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 | | 0.746113 | | 2 1 | 2 4 | 95 | | -0.519014 | | 2 1 | 3 4 | 96 | | 0.211912 | | 2 1 | 4 4 | 97 | | -0.203371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058207 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.059009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056181 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293432 7.984698 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.011837142617608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2239 % Double Excitation Contribution : 7.7761 % ||T1||/||T2|| : 3.4438 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 | | 0.756237 | | 1 2 | 3 1 | 127 | | -0.479216 | | 1 2 | 6 1 | 130 | | -0.202906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.058290 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063539 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.065109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.192067 Printed all double excitations greater than 0.055771 ******************************************************************************* -------------------------- 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= 0.373474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2911882741 7.9236360040 2 0.3483461625 9.4789812658 3 0.3731542667 10.1540441217 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.014081122277602 @@ 2 2 -106.956923233880730 @@ 2 3 -106.932115129643350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2485 % Double Excitation Contribution (+/-): 0.7730 % / 1.9786 % ||T1||/||T2|| : 5.9450 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 | | 0.764237 | | 1 2 | 2 1 | 126 | | 0.199747 | | 1 2 | 3 1 | 127 | | -0.490298 | | 1 2 | 6 1 | 130 | | -0.209035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.006861 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008679 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010236 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007778 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.015420 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.026477 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.029145 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.031099 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.032630 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.017184 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.010248 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.020348 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.011295 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011838 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008633 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.013186 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.014821 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.022188 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.025103 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.023466 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.026234 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024825 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.028250 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.024038 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.027719 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.012693 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.014665 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.007856 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013692 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.016359 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.007370 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.008914 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.008047 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.009571 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.007198 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.007108 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.008326 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.009453 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016491 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.017894 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.019924 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.020221 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.011659 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013031 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007292 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007678 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007871 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.009307 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013593 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.016090 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.014011 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.016099 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015920 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018599 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.014559 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.017145 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008932 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010285 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008769 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010553 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007653 | | 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006940 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008541 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007959 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.007015 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006852 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008619 | | 2 1 1 1 | 19 22 4 4 | 112 190 | (-) 37156 | -0.006707 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018028 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010603 | | 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.006777 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.016112 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009855 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007664 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.009857 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009011 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007752 | | 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.007449 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.020317 | | 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.007320 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | 0.012399 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.018170 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015318 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011767 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010098 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.006718 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.007277 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.012109 | | 1 1 2 1 | 26 17 1 4 | 150 185 | (-) 36214 | -0.007283 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.011203 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.009821 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006741 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | -0.007033 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006876 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013497 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008603 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.006965 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | 0.011146 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197229 Printed all double excitations greater than 0.006635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0421 % Double Excitation Contribution (+/-): 0.9501 % / 2.0078 % ||T1||/||T2|| : 5.7278 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 | | 0.752257 | | 2 1 | 2 4 | 95 | | -0.539544 | | 2 1 | 3 4 | 96 | | 0.226508 | | 2 1 | 4 4 | 97 | | -0.221475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007436 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009063 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007529 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007673 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010399 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009828 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007635 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009902 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024431 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015705 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023575 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014105 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015030 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023179 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024997 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025071 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027356 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024820 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027459 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025612 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029436 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011606 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013273 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007293 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007762 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014032 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016430 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007568 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008989 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008351 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011029 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015976 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010182 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015902 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013451 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010261 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009371 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008460 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016303 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.011239 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017527 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012555 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019605 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016731 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019744 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.008493 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010505 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010072 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011640 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007968 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.009364 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010133 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015920 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017330 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.016262 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.018042 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017878 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019772 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016925 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019717 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009306 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010404 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009856 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011542 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007880 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007365 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007697 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019268 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015917 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012501 | | 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007261 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008141 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008709 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014217 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013862 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024471 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.022000 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.027182 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021943 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027345 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.025533 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.029568 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011215 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013274 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.007249 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.007715 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.014165 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016502 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007695 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.009035 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007378 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007880 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008553 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011109 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006918 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.006879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3479 % Double Excitation Contribution (+/-): 0.7475 % / 1.9046 % ||T1||/||T2|| : 6.0586 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 | | -0.213037 | | 1 2 | 2 1 | 126 | | 0.792995 | | 1 2 | 4 1 | 128 | | -0.392598 | | 1 2 | 7 1 | 131 | | 0.271185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.034255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032570 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= 0.373154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291185 7.923552 2 0.348343 9.478890 3 0.373151 10.153964 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.932118065108710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2485 % Double Excitation Contribution (+/-): 0.7730 % / 1.9786 % ||T1||/||T2|| : 5.9450 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 | | 0.764238 | | 1 2 | 2 1 | 126 | | 0.199746 | | 1 2 | 3 1 | 127 | | -0.490299 | | 1 2 | 6 1 | 130 | | -0.209036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.006861 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008679 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010236 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007778 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.015420 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.026477 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.029145 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.031099 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.032630 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.017184 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.010248 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.020348 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.011295 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011838 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008633 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.013186 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.014821 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.022188 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.025103 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.023466 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.026234 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024825 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.028250 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.024038 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.027720 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.012693 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.014665 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.007856 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013692 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.016359 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.007370 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.008914 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.008047 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.009571 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.007198 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.007108 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.008326 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.009453 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016491 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.017894 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.019924 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.020221 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.011659 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013031 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007292 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007678 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007871 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.009307 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013593 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.016090 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.014011 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.016099 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015920 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018599 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.014559 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.017145 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008932 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010285 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008770 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010553 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007653 | | 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006940 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008541 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007959 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.007015 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006852 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008619 | | 2 1 1 1 | 19 22 4 4 | 112 190 | (-) 37156 | -0.006707 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018028 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010603 | | 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.006777 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.016112 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009855 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007664 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.009857 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009011 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007752 | | 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.007449 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.020317 | | 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.007320 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | 0.012399 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.018170 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015318 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011767 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010098 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.006718 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.007277 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.012109 | | 1 1 2 1 | 26 17 1 4 | 150 185 | (-) 36214 | -0.007283 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.011203 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.009821 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006741 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | -0.007033 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006876 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013497 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008603 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.006965 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | 0.011146 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197229 Printed all double excitations greater than 0.006635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0421 % Double Excitation Contribution (+/-): 0.9501 % / 2.0078 % ||T1||/||T2|| : 5.7278 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 | | 0.752257 | | 2 1 | 2 4 | 95 | | -0.539544 | | 2 1 | 3 4 | 96 | | 0.226508 | | 2 1 | 4 4 | 97 | | -0.221475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007436 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009063 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007529 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007673 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010399 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009828 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007635 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009902 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024431 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015705 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023575 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014105 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015030 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023179 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024997 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025071 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027356 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024820 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027459 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025612 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029436 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011606 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013273 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007293 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007762 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014032 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016430 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007568 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008989 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008351 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011029 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015976 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010182 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015902 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013451 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010261 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009371 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008460 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016303 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.011239 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017527 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012555 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019605 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016731 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019744 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.008493 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010505 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010072 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011640 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007968 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.009364 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010133 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015920 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017330 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.016262 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.018042 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017878 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019772 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016925 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019717 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009306 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010404 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009856 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011542 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007880 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007365 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007697 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019268 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015917 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012501 | | 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007261 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008141 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008709 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014217 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013862 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024471 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.022000 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.027182 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021943 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027345 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.025533 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.029568 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011215 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013274 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.007249 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.007715 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.014165 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016502 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007695 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.009035 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007378 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007880 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008553 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011109 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006918 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.006879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3479 % Double Excitation Contribution (+/-): 0.7475 % / 1.9046 % ||T1||/||T2|| : 6.0586 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 | | -0.213035 | | 1 2 | 2 1 | 126 | | 0.792996 | | 1 2 | 4 1 | 128 | | -0.392598 | | 1 2 | 7 1 | 131 | | 0.271185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.034255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032570 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= 0.348343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291180 7.923413 2 0.348360 9.479354 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.956909550657230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2721 % Double Excitation Contribution (+/-): 0.7649 % / 1.9630 % ||T1||/||T2|| : 5.9715 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 | | 0.764345 | | 1 2 | 2 1 | 126 | | 0.199776 | | 1 2 | 3 1 | 127 | | -0.490356 | | 1 2 | 6 1 | 130 | | -0.209041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.006844 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008663 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010227 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007783 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.015298 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.026297 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.028978 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030948 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.032534 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.017135 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.010235 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.020325 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.011290 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011839 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008642 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.013040 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.014679 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021975 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024898 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.023272 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.026046 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024653 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.028082 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.023933 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.027616 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.012642 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.014613 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.007846 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013671 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.016337 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.007366 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.008910 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.008049 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.009572 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.007160 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.007076 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.008304 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006618 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.009381 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016383 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.017794 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.019833 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.020164 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.011629 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013016 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007289 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007677 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007788 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.009224 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013470 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015969 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.013902 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.015990 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015817 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018499 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.014498 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.017084 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008898 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010252 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008756 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010538 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007576 | | 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006902 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008504 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007937 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006968 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006812 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008581 | | 2 1 1 1 | 19 22 4 4 | 112 190 | (-) 37156 | -0.006685 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.017863 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010510 | | 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.006730 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.016033 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009808 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007655 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.009836 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009000 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007749 | | 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.007386 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.020152 | | 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.007275 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | 0.012329 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.018092 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015281 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011745 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010087 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.006677 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.007253 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.012015 | | 1 1 2 1 | 26 17 1 4 | 150 185 | (-) 36214 | -0.007243 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.011158 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.009798 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006729 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | -0.007024 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006859 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013459 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008579 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.006974 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | 0.011073 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.006607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0695 % Double Excitation Contribution (+/-): 0.9399 % / 1.9906 % ||T1||/||T2|| : 5.7553 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 | | 0.752418 | | 2 1 | 2 4 | 95 | | -0.539597 | | 2 1 | 3 4 | 96 | | 0.226531 | | 2 1 | 4 4 | 97 | | -0.221409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007417 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009045 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007520 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007665 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010390 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009832 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007560 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009829 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024259 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015631 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023486 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013942 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014875 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022945 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024772 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.024856 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027148 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024635 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027277 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025495 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029319 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011555 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013221 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007280 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007750 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014010 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016408 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007566 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008986 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008354 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011029 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015875 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010138 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015849 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013424 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010246 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009360 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008368 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016175 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.011151 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017411 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012476 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019498 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016659 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019674 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.008460 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010467 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010054 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011623 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007965 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.009270 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010045 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015782 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017200 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.016139 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017922 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017764 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019662 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016855 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019647 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009269 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010367 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009840 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011527 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007878 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007341 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007669 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019225 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015893 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012489 | | 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007254 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008146 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008719 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014059 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013722 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024247 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.021809 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.026977 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021780 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027164 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.025415 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.029450 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011166 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013221 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.007235 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.007704 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.014143 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016479 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007692 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.009031 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007370 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007864 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008555 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011108 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006888 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.006848 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291158 7.922807 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.014111582313134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3229 % Double Excitation Contribution (+/-): 0.7474 % / 1.9298 % ||T1||/||T2|| : 6.0294 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 | | 0.764539 | | 1 2 | 2 1 | 126 | | 0.199873 | | 1 2 | 3 1 | 127 | | -0.490448 | | 1 2 | 6 1 | 130 | | -0.209064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.006809 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008628 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010208 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007790 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.015036 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025910 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.028619 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030621 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.032324 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.017028 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.010206 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.020272 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.011275 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011835 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008658 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.012718 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.014379 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021507 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024461 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.022850 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.025647 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024268 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027720 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.023696 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.027389 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.012519 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.014495 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.007823 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013615 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.016282 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.007351 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.008896 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.008045 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.009568 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.007080 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.007006 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.008258 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006606 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.009227 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016154 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.017582 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.019635 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.020040 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.011561 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.012985 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007280 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007675 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007597 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.009043 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013192 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015707 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.013653 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.015753 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015586 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018282 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.014360 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.016952 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008821 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010179 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008722 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010506 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007410 | | 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006822 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008426 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007891 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006864 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006720 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008497 | | 2 1 1 1 | 19 22 4 4 | 112 190 | (-) 37156 | -0.006638 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.017508 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010302 | | 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.006638 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.015863 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009710 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007637 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.009788 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.008977 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007740 | | 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.007253 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.019800 | | 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.007187 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | 0.012187 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.017926 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015203 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011699 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010064 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.006590 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.007205 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.011810 | | 1 1 2 1 | 26 17 1 4 | 150 185 | (-) 36214 | -0.007162 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.011061 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.009752 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006705 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | -0.007009 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006824 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013377 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008531 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.006990 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | 0.010918 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.006545 ******************************************************************************* -------------------------- 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= 0.376405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2934135841 7.9841897684 2 0.3501183412 9.5272047010 3 0.3756701970 10.2225060681 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.011855812313144 @@ 3 2 -106.955151055192303 @@ 3 3 -106.929599199330667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0348 % Double Excitation Contribution : 7.9652 % ||T1||/||T2|| : 3.3992 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 | | 0.755396 | | 1 3 | 3 1 | 143 | | -0.478769 | | 1 3 | 6 1 | 146 | | -0.202776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.059322 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064458 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.065684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0418 % Double Excitation Contribution : 7.9582 % ||T1||/||T2|| : 3.4008 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 | | 0.745762 | | 3 1 | 2 4 | 95 | | -0.518892 | | 3 1 | 3 4 | 96 | | 0.211827 | | 3 1 | 4 4 | 97 | | -0.203395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059239 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.058440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4934 % Double Excitation Contribution : 7.5066 % ||T1||/||T2|| : 3.5102 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 | | 0.798580 | | 1 3 | 4 1 | 144 | | -0.369446 | | 1 3 | 7 1 | 147 | | 0.246453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.063802 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.060423 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.070528 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.055424 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.059100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054797 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= 0.375670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293412 7.984154 2 0.350117 9.527160 3 0.375669 10.222461 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.929600862587776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0348 % Double Excitation Contribution : 7.9652 % ||T1||/||T2|| : 3.3992 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 | | 0.755396 | | 1 3 | 3 1 | 143 | | -0.478769 | | 1 3 | 6 1 | 146 | | -0.202776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.059322 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064458 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.065684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0418 % Double Excitation Contribution : 7.9582 % ||T1||/||T2|| : 3.4008 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 | | 0.745762 | | 3 1 | 2 4 | 95 | | -0.518892 | | 3 1 | 3 4 | 96 | | 0.211827 | | 3 1 | 4 4 | 97 | | -0.203395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059239 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.058440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4934 % Double Excitation Contribution : 7.5066 % ||T1||/||T2|| : 3.5102 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 | | 0.798580 | | 1 3 | 4 1 | 144 | | -0.369446 | | 1 3 | 7 1 | 147 | | 0.246453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.063802 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.060423 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.070528 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.055424 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.059100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054797 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= 0.350117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293420 7.984360 2 0.350144 9.527893 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.955125765638783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0973 % Double Excitation Contribution : 7.9027 % ||T1||/||T2|| : 3.4138 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 | | 0.755672 | | 1 3 | 3 1 | 143 | | -0.478924 | | 1 3 | 6 1 | 146 | | -0.202821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.058982 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064156 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.065496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.191935 Printed all double excitations greater than 0.056223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1093 % Double Excitation Contribution : 7.8907 % ||T1||/||T2|| : 3.4166 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 | | 0.746113 | | 3 1 | 2 4 | 95 | | -0.519014 | | 3 1 | 3 4 | 96 | | 0.211912 | | 3 1 | 4 4 | 97 | | -0.203371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059009 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.058207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056181 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293432 7.984698 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.011837142617608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2239 % Double Excitation Contribution : 7.7761 % ||T1||/||T2|| : 3.4438 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 | | 0.756237 | | 1 3 | 3 1 | 143 | | -0.479216 | | 1 3 | 6 1 | 146 | | -0.202906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.058290 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063539 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.065109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.192067 Printed all double excitations greater than 0.055771 ******************************************************************************* -------------------------- 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= 0.373474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2911882741 7.9236360040 2 0.3483461625 9.4789812658 3 0.3731542667 10.1540441217 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.014081122277588 @@ 3 2 -106.956923233880730 @@ 3 3 -106.932115129643350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2485 % Double Excitation Contribution (+/-): 0.7730 % / 1.9786 % ||T1||/||T2|| : 5.9450 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 | | 0.764237 | | 1 3 | 2 1 | 142 | | 0.199747 | | 1 3 | 3 1 | 143 | | -0.490298 | | 1 3 | 6 1 | 146 | | -0.209035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007752 | | 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.007449 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.020317 | | 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.007320 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | 0.012399 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.018170 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015318 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011767 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010098 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.006965 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.014821 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.025103 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.026234 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.028250 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.027719 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.014665 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.007856 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.016359 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.008914 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.009571 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.015420 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.026477 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.029145 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.031099 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.032630 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.017184 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.010248 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.007198 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.007108 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.008326 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.012109 | | 3 1 1 1 | 22 41 1 4 | 22 209 | (-) 40790 | -0.007283 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.011203 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.009821 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006741 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | -0.007033 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.009307 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.016090 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.016099 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018599 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.017145 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010285 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010553 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.009453 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016491 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.017894 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.019924 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.020221 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.011659 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013031 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007292 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007678 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007653 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006876 | | 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.006777 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.011146 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.020348 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.011295 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011838 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008633 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.016112 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009855 | | 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.006861 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008679 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010236 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007778 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.006718 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.007277 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.007015 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008619 | | 1 1 3 1 | 9 45 1 4 | 149 213 | (-) 41701 | -0.006707 | | 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006940 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008541 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007959 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018028 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010603 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007664 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013497 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008603 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.009857 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009011 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007752 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.022188 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013593 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024825 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015920 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006852 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.024038 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.014559 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.007370 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.012693 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008932 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.008047 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.013186 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007871 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.023466 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.014011 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013692 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197229 Printed all double excitations greater than 0.006635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0421 % Double Excitation Contribution (+/-): 0.9501 % / 2.0078 % ||T1||/||T2|| : 5.7278 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 | | 0.752257 | | 3 1 | 2 4 | 95 | | -0.539544 | | 3 1 | 3 4 | 96 | | 0.226508 | | 3 1 | 4 4 | 97 | | -0.221475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007436 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009063 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007529 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007673 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010399 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009828 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007635 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009902 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024431 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015705 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023575 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014217 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013862 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024471 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.022000 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027182 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021943 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027345 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025533 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029568 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011215 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013274 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007249 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007715 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014165 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016502 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007695 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009035 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008553 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011109 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015976 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010182 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015902 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013451 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010261 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009371 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010133 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017330 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.018042 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019772 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019717 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010404 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011542 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007880 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008460 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016303 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011239 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017527 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012555 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019605 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016731 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019744 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008493 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010505 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010072 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011640 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007968 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007697 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007365 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019268 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015917 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012501 | | 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007261 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008141 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008709 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015030 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024997 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.027356 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027459 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.029436 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013273 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.007762 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016430 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008989 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011029 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007378 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006918 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007831 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007880 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014105 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023179 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.025071 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024820 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.025612 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.011606 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.007293 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.014032 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007568 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008351 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.009364 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015920 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.016262 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017878 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016925 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.009306 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.006879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3479 % Double Excitation Contribution (+/-): 0.7475 % / 1.9046 % ||T1||/||T2|| : 6.0586 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 | | -0.213037 | | 1 3 | 2 1 | 142 | | 0.792995 | | 1 3 | 4 1 | 144 | | -0.392598 | | 1 3 | 7 1 | 147 | | 0.271185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.034255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032570 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= 0.373154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291185 7.923552 2 0.348343 9.478890 3 0.373151 10.153964 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.932118065108710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2485 % Double Excitation Contribution (+/-): 0.7730 % / 1.9786 % ||T1||/||T2|| : 5.9450 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 | | 0.764238 | | 1 3 | 2 1 | 142 | | 0.199746 | | 1 3 | 3 1 | 143 | | -0.490299 | | 1 3 | 6 1 | 146 | | -0.209036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007752 | | 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.007449 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.020317 | | 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.007320 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | 0.012399 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.018170 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015318 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011767 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010098 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.006965 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.014821 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.025103 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.026234 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.028250 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.027720 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.014665 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.007856 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.016359 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.008914 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.009571 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.015420 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.026477 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.029145 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.031099 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.032630 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.017184 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.010248 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.007198 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.007108 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.008326 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.012109 | | 3 1 1 1 | 22 41 1 4 | 22 209 | (-) 40790 | -0.007283 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.011203 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.009821 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006741 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | -0.007033 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.009307 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.016090 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.016099 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018599 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.017145 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010285 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010553 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.009453 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016491 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.017894 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.019924 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.020221 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.011659 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013031 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007292 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007678 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007653 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006876 | | 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.006777 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.011146 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.020348 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.011295 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011838 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008633 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.016112 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009855 | | 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.006861 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008679 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010236 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007778 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.006718 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.007277 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.007015 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008619 | | 1 1 3 1 | 9 45 1 4 | 149 213 | (-) 41701 | -0.006707 | | 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006940 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008541 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007959 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018028 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010603 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007664 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013497 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008603 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.009857 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009011 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007752 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.022188 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013593 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024825 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015920 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006852 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.024038 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.014559 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.007370 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.012693 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008932 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.008047 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.013186 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007871 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.023466 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.014011 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013692 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197229 Printed all double excitations greater than 0.006635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0421 % Double Excitation Contribution (+/-): 0.9501 % / 2.0078 % ||T1||/||T2|| : 5.7278 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 | | 0.752257 | | 3 1 | 2 4 | 95 | | -0.539544 | | 3 1 | 3 4 | 96 | | 0.226508 | | 3 1 | 4 4 | 97 | | -0.221475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007436 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009063 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007529 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007673 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010399 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009828 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007635 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009902 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024431 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015705 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023575 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014217 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013862 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024471 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.022000 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027182 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021943 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027345 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025533 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029568 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011215 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013274 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007249 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007715 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014165 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016502 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007695 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009035 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008553 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011109 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015976 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010182 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015902 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013451 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010261 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009371 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010133 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017330 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.018042 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019772 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019717 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010404 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011542 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007880 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008460 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016303 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011239 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017527 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012555 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019605 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016731 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019744 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008493 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010505 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010072 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011640 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007968 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007697 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007365 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019268 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015917 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012501 | | 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007261 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008141 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008709 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015030 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024997 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.027356 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027459 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.029436 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013273 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.007762 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016430 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008989 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011029 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007378 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006918 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007831 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007880 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014105 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023179 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.025071 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024820 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.025612 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.011606 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.007293 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.014032 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007568 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008351 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.009364 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015920 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.016262 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017878 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016925 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.009306 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.006879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3479 % Double Excitation Contribution (+/-): 0.7475 % / 1.9046 % ||T1||/||T2|| : 6.0586 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 | | -0.213035 | | 1 3 | 2 1 | 142 | | 0.792996 | | 1 3 | 4 1 | 144 | | -0.392598 | | 1 3 | 7 1 | 147 | | 0.271185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.034255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032570 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= 0.348343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291180 7.923413 2 0.348360 9.479354 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.956909550657230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2721 % Double Excitation Contribution (+/-): 0.7649 % / 1.9630 % ||T1||/||T2|| : 5.9715 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 | | 0.764345 | | 1 3 | 2 1 | 142 | | 0.199776 | | 1 3 | 3 1 | 143 | | -0.490356 | | 1 3 | 6 1 | 146 | | -0.209041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007749 | | 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.007386 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.020152 | | 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.007275 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | 0.012329 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.018092 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015281 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011745 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010087 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.006974 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.014679 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024898 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.026046 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.028082 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.027616 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.014613 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.007846 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.016337 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.008910 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.009572 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.015298 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.026297 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.028978 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030948 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.032534 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.017135 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.010235 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.007160 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.007076 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.008304 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.012015 | | 3 1 1 1 | 22 41 1 4 | 22 209 | (-) 40790 | -0.007243 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.011158 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.009798 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006729 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | -0.007024 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.009224 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015969 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.015990 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018499 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.017084 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010252 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010538 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.009381 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016383 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.017794 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.019833 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.020164 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.011629 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013016 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007289 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007677 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007576 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006859 | | 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.006730 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.011073 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.020325 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.011290 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011839 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008642 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.016033 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009808 | | 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.006844 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008663 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010227 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007783 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.006677 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.007253 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006618 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006968 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008581 | | 1 1 3 1 | 9 45 1 4 | 149 213 | (-) 41701 | -0.006685 | | 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006902 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008504 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007937 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.017863 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010510 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007655 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013459 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008579 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.009836 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009000 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007749 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021975 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013470 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024653 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015817 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006812 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.023933 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.014498 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.007366 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.012642 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008898 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.008049 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.013040 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007788 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.023272 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.013902 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013671 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.006607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0695 % Double Excitation Contribution (+/-): 0.9399 % / 1.9906 % ||T1||/||T2|| : 5.7553 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 | | 0.752418 | | 3 1 | 2 4 | 95 | | -0.539597 | | 3 1 | 3 4 | 96 | | 0.226531 | | 3 1 | 4 4 | 97 | | -0.221409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007417 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009045 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007520 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007665 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010390 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009832 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007560 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009829 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024259 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015631 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023486 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014059 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013722 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024247 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.021809 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.026977 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021780 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027164 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025415 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029450 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011166 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013221 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007235 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007704 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014143 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016479 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007692 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009031 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008555 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011108 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015875 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010138 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015849 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013424 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010246 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009360 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010045 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017200 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017922 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019662 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019647 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010367 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011527 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007878 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008368 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016175 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011151 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017411 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012476 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019498 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016659 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019674 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008460 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010467 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010054 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011623 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007965 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007669 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007341 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019225 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015893 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012489 | | 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007254 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008146 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008719 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.014875 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024772 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.027148 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027277 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.029319 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013221 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.007750 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016408 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008986 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011029 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007370 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006888 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007813 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007864 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013942 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022945 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.024856 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024635 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.025495 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.011555 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.007280 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.014010 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007566 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008354 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.009270 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015782 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.016139 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017764 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016855 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.009269 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.006848 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291158 7.922807 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.014111582313149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3229 % Double Excitation Contribution (+/-): 0.7474 % / 1.9298 % ||T1||/||T2|| : 6.0294 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 | | 0.764539 | | 1 3 | 2 1 | 142 | | 0.199873 | | 1 3 | 3 1 | 143 | | -0.490448 | | 1 3 | 6 1 | 146 | | -0.209064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007740 | | 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.007253 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.019800 | | 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.007187 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | 0.012187 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.017926 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015203 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011699 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010064 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.006990 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.014379 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024461 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.025647 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027720 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.027389 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.014495 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.007823 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.016282 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.008896 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.009568 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.015036 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025910 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.028619 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030621 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.032324 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.017028 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.010206 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.007080 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.007006 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.008258 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.011810 | | 3 1 1 1 | 22 41 1 4 | 22 209 | (-) 40790 | -0.007162 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.011061 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.009752 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006705 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | -0.007009 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.009043 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015707 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.015753 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018282 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.016952 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010179 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010506 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.009227 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016154 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.017582 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.019635 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.020040 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.011561 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.012985 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007280 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007675 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007410 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006824 | | 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.006638 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.010918 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.020272 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.011275 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011835 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008658 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.015863 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009710 | | 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.006809 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008628 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010208 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007790 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.006590 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.007205 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006606 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006864 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008497 | | 1 1 3 1 | 9 45 1 4 | 149 213 | (-) 41701 | -0.006638 | | 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006822 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008426 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007891 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.017508 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010302 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007637 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013377 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008531 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.009788 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.008977 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007740 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021507 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013192 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024268 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015586 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006720 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.023696 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.014360 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.007351 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.012519 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008821 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.008045 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.012718 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007597 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.022850 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.013653 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013615 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.006545 ******************************************************************************* -------------------------- 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= 0.434535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3614308486 9.8350336879 2 0.3628282740 9.8730595663 3 0.4337243350 11.8022395215 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.943838547729641 @@ 4 2 -106.942441122368834 @@ 4 3 -106.871545061354624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3677 % Double Excitation Contribution : 7.6323 % ||T1||/||T2|| : 3.4788 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 | | 0.529411 | | 2 3 | 2 1 | 97 | | -0.366730 | | 3 2 | 1 1 | 65 | | 0.529411 | | 3 2 | 2 1 | 66 | | -0.366730 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011857 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013856 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022464 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037439 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.041587 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.042435 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.046067 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.022040 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015621 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027845 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015338 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015987 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012331 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021474 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034609 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.037524 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037473 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.039407 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018147 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012400 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022340 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012086 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012958 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015720 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025951 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027369 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029848 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030369 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016466 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019027 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011241 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029410 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018301 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025574 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020779 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017771 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012559 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021474 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034609 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037524 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037473 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039407 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018147 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012400 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022340 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017858 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.011094 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016273 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013938 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019027 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011116 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012259 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011241 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.029410 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018301 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.025574 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020779 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017771 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015661 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024555 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.024542 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027014 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.025795 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014278 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015422 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011116 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012259 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011857 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013856 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012086 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012958 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022464 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037439 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041587 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042435 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046067 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.022040 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015621 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027845 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015661 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024555 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024542 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027014 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025795 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014278 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.012559 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.017858 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.011094 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016273 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013938 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011496 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015338 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015987 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012331 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015422 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015720 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025951 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.027369 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029848 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030369 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016466 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.011051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5639 % Double Excitation Contribution : 7.4361 % ||T1||/||T2|| : 3.5282 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 | | 0.532254 | | 2 3 | 2 1 | 97 | | -0.364855 | | 3 2 | 1 1 | 65 | | -0.532254 | | 3 2 | 2 1 | 66 | | 0.364855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011893 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013913 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.021505 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036802 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.041359 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042239 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046096 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.022005 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015690 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027879 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015355 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016001 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012359 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.021505 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034694 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.037669 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037631 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.039634 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.018250 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.012509 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022480 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012165 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013054 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.013281 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024130 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.026257 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028948 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.029768 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016153 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018731 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011284 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029569 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018395 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025708 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020877 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017857 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012618 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021505 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034694 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037669 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037631 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039634 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018250 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012509 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022480 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017739 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.011012 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016168 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013843 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018731 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011584 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011284 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.029569 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.018395 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.025708 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020877 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017857 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015389 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024130 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.024280 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026678 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.025674 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014186 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015370 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011584 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011893 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013913 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012165 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013054 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021505 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036802 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041359 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042239 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046096 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.022005 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015690 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027879 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015389 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024130 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024280 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026678 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025674 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014186 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.012618 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017739 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.011012 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.016168 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013843 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015355 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016001 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012359 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015370 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013281 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024130 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.026257 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028948 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.029768 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.010908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3381 % Double Excitation Contribution : 7.6619 % ||T1||/||T2|| : 3.4715 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 | | 0.400802 | | 2 3 | 2 1 | 97 | | 0.504528 | | 2 3 | 4 1 | 99 | | 0.204195 | | 3 2 | 1 1 | 65 | | 0.400799 | | 3 2 | 2 1 | 66 | | 0.504524 | | 3 2 | 4 1 | 68 | | 0.204194 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017494 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027811 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.032815 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031390 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036184 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015579 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013394 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021334 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011690 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012149 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.016786 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024657 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.029809 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026829 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.031016 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.012126 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011241 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016951 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011188 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016044 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.012451 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.019403 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035894 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.038106 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.040783 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.042849 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.021771 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013970 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026464 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014628 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015227 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011511 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015548 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.011371 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.016290 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.012848 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024578 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.015249 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020668 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016174 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.015011 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016787 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024658 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029809 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.026829 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.031016 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.012126 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011241 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016951 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.026373 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.016519 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.023520 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019651 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016044 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.012451 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026465 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014628 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015227 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011511 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024578 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.015249 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020668 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016174 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015011 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.013182 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016944 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.033830 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.033722 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.036514 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.036295 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.018440 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021298 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.011579 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012361 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017494 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027811 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.032815 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031390 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036184 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.015579 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013394 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021334 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016944 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.033830 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033723 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.036514 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.036295 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.018440 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.026372 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.016519 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.023520 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019651 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015346 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.013463 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.017233 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.015485 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011690 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012149 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011188 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.013183 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021299 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.011579 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012361 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.019403 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035895 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038106 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.040784 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.042849 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.021771 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.013970 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015548 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.011371 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.016290 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.012848 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015346 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.013464 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.017233 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.015485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192185 Printed all double excitations greater than 0.011072 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= 0.433724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361430 9.835000 2 0.362827 9.873022 3 0.433723 11.802193 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.871546781981976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3677 % Double Excitation Contribution : 7.6323 % ||T1||/||T2|| : 3.4788 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 | | 0.529413 | | 2 3 | 2 1 | 97 | | -0.366728 | | 3 2 | 1 1 | 65 | | 0.529413 | | 3 2 | 2 1 | 66 | | -0.366728 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011857 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013856 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022464 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037439 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.041587 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.042436 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.046068 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.022040 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015621 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027845 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015338 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015987 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012331 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021474 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034610 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.037524 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037474 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.039408 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018147 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012400 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022340 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012086 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012958 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015720 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025951 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027369 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029847 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030369 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016466 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019027 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011241 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029410 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018301 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025574 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020779 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017771 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012559 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021474 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034610 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037524 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037474 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039408 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018147 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012400 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022340 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017858 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.011093 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016273 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013938 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019027 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011116 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012259 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011241 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.029410 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018301 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.025574 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020779 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017771 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015661 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024555 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.024542 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027014 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.025794 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014278 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015422 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011116 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012259 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011857 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013856 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012086 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012958 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022464 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037439 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041587 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042436 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046068 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.022040 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015621 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027845 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015661 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024555 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024542 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027014 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025794 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014278 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.012559 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.017858 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.011093 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016273 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013938 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011496 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015338 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015987 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012331 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015422 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015720 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025951 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.027369 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029847 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030369 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016466 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.011051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5639 % Double Excitation Contribution : 7.4361 % ||T1||/||T2|| : 3.5282 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 | | 0.532254 | | 2 3 | 2 1 | 97 | | -0.364855 | | 3 2 | 1 1 | 65 | | -0.532254 | | 3 2 | 2 1 | 66 | | 0.364855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011893 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013913 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.021505 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036802 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.041359 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042239 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046096 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.022005 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015690 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027879 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015355 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016001 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012359 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.021505 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034694 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.037669 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037631 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.039634 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.018250 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.012509 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022480 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012165 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013054 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.013281 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024130 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.026257 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028948 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.029768 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016153 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018731 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011284 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029569 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018395 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025708 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020877 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017857 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012618 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021505 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034694 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037669 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037631 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039634 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018250 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012509 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022480 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017739 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.011012 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016168 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013843 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018731 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011584 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011284 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.029569 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.018395 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.025708 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020877 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017857 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015389 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024130 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.024280 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026678 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.025674 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014186 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015370 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011584 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011893 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013913 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012165 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013054 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021505 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036802 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041359 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042239 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046096 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.022005 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015690 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027879 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015389 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024130 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024280 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026678 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025674 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014186 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.012618 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017739 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.011012 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.016168 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013843 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015355 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016001 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012359 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015370 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013281 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024130 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.026257 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028948 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.029768 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.010908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3381 % Double Excitation Contribution : 7.6619 % ||T1||/||T2|| : 3.4715 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 | | 0.400798 | | 2 3 | 2 1 | 97 | | 0.504530 | | 2 3 | 4 1 | 99 | | 0.204196 | | 3 2 | 1 1 | 65 | | 0.400795 | | 3 2 | 2 1 | 66 | | 0.504526 | | 3 2 | 4 1 | 68 | | 0.204195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017494 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027811 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.032814 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031390 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036184 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015579 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013394 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021334 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011690 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012149 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.016786 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024657 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.029809 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026829 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.031016 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.012126 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011241 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016951 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011188 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016044 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.012451 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.019403 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035895 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.038106 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.040783 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.042849 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.021771 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013970 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026465 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014628 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015227 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011511 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015548 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.011371 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.016290 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.012848 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024578 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.015249 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020668 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016174 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.015011 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016786 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024657 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029809 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.026829 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.031016 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.012126 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011241 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016951 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.026373 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.016519 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.023520 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019651 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016044 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.012451 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026465 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014628 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015227 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011511 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024578 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.015249 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020668 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016173 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015011 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.013182 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016944 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.033830 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.033723 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.036514 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.036295 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.018440 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021298 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.011579 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012361 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017494 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027811 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.032815 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031390 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036184 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.015579 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013394 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021334 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016944 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.033830 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033723 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.036514 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.036295 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.018440 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.026372 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.016519 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.023520 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019651 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015346 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.013464 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.017233 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.015485 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011690 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012149 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011188 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.013183 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021299 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.011579 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012361 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.019403 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035895 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038107 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.040784 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.042849 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.021771 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.013970 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015548 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.011371 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.016290 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.012849 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015347 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.013464 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.017233 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.015485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192185 Printed all double excitations greater than 0.011072 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= 0.362827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361420 9.834748 2 0.362810 9.872566 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.942459278759472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5119 % Double Excitation Contribution : 7.4881 % ||T1||/||T2|| : 3.5149 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 | | 0.529961 | | 2 3 | 2 1 | 97 | | -0.366920 | | 3 2 | 1 1 | 65 | | 0.529961 | | 3 2 | 2 1 | 66 | | -0.366920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011803 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013830 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022057 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036812 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.040985 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.041907 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.045727 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.021881 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015568 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027774 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015325 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015994 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012366 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021008 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033899 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.036850 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036886 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.039029 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.017974 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012349 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022263 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012071 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012962 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015518 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025611 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027027 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029541 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030164 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016362 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018977 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011045 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010994 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.028785 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018042 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025288 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020649 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017687 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012530 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021008 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033899 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.036850 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036886 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039029 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.017974 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012349 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022263 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017504 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.010946 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016105 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013855 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018977 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011045 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011029 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012200 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010994 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.028785 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018042 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.025288 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020649 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017687 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015431 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024178 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.024168 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026682 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.025574 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014163 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015369 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011029 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012200 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011803 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013830 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012071 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012962 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022057 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036812 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.040985 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041907 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.045727 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.021881 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015568 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027774 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015431 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024178 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024168 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026682 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025574 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014163 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.012530 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.017504 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.010946 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016105 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013855 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011434 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015325 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015994 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012366 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015369 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015518 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025611 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.027027 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029541 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030164 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016362 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.192366 Printed all double excitations greater than 0.010946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7112 % Double Excitation Contribution : 7.2888 % ||T1||/||T2|| : 3.5665 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 | | 0.532809 | | 2 3 | 2 1 | 97 | | -0.365035 | | 3 2 | 1 1 | 65 | | -0.532809 | | 3 2 | 2 1 | 66 | | 0.365035 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010843 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010843 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010843 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010843 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011838 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013886 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.010862 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.021028 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036132 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.040741 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.041699 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.045751 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.021844 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015636 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027808 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015343 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016009 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012396 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.021028 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033969 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.036984 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037032 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.039250 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.018074 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.012458 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022402 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012151 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013060 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012986 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023738 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.025902 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028628 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.029563 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016045 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018679 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010869 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011040 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.028943 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018137 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025421 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020748 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017775 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012589 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021028 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033969 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.036984 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037032 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039250 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018074 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012458 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022402 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017390 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.010867 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016002 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013762 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018679 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010869 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011533 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011040 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.028943 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.018137 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.025421 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020748 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017775 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015150 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023738 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.023898 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026335 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.025451 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014069 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015316 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011533 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011838 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013886 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.010862 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012151 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013060 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021028 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036132 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.040741 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041699 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.045751 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.021844 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015636 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027808 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015150 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023738 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.023898 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026335 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025451 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014069 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.012589 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017390 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.010867 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.016002 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013762 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015343 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016009 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012396 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015316 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012986 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023738 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025902 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028628 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.029563 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192573 Printed all double excitations greater than 0.010799 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361424 9.834834 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 -106.943845873602172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5152 % Double Excitation Contribution : 7.4848 % ||T1||/||T2|| : 3.5157 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 | | 0.529958 | | 2 3 | 2 1 | 97 | | -0.366931 | | 3 2 | 1 1 | 65 | | 0.529958 | | 3 2 | 2 1 | 66 | | -0.366931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011800 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013827 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022051 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036801 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.040972 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.041896 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.045718 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.021877 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015566 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027771 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015323 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015992 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012365 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020999 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033886 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.036837 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036875 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.039021 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.017970 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012347 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022260 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012069 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012960 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015516 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025606 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027020 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029534 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030158 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016358 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018975 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011044 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010991 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.028773 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018037 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025281 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020644 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017685 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012527 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020999 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033886 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.036837 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036875 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039021 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.017970 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012347 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022260 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017497 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.010944 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016100 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013852 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018975 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011044 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011029 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012199 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010991 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.028773 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018037 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.025281 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020644 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017685 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015425 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024170 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.024161 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026675 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.025569 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014161 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015367 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011029 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012199 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011800 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013827 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012069 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012960 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022051 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036801 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.040972 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041896 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.045718 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.021877 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015566 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027771 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015425 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024170 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024161 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026675 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025569 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014161 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.012527 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.017497 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.010944 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016100 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013852 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011435 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015323 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015992 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012365 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015367 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015516 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025606 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.027020 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029534 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030158 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016358 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.192370 Printed all double excitations greater than 0.010943 ******************************************************************************* -------------------------- 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= 0.432962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3583710032 9.7517710577 2 0.3624972698 9.8640524829 3 0.4324258616 11.7669062622 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.946898393179183 @@ 4 2 -106.942772126603401 @@ 4 3 -106.872843534781808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5387 % Double Excitation Contribution (+/-): 0.6040 % / 1.8573 % ||T1||/||T2|| : 6.2951 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 | | 0.528606 | | 2 3 | 2 1 | 97 | | -0.384072 | | 3 2 | 1 1 | 65 | | 0.528609 | | 3 2 | 2 1 | 66 | | -0.384075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006903 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010605 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018168 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020449 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020914 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022871 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010942 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007794 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013875 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007654 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007989 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009514 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009148 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016319 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014567 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018190 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014549 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018242 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016889 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019446 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007383 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008938 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009306 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011079 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006450 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006908 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012514 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013749 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015078 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015701 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008473 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009913 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.013335 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.014614 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008208 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.009106 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011377 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012734 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009158 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010360 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007580 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008851 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006276 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009514 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016318 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018190 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018242 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019446 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008938 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011079 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008405 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009276 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007529 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008494 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006397 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007292 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009913 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006596 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013335 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014614 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008208 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009106 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011377 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012734 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009158 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010360 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007580 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008851 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011006 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007385 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011833 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008444 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013280 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011071 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013119 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007230 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006655 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007939 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006596 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006903 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006450 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010605 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018167 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020449 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020914 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022871 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010942 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007794 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013875 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009148 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011006 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011833 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013280 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013119 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007230 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006276 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008405 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009276 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007529 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008494 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006397 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007292 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007654 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007989 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007939 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006908 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012514 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.013749 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015078 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015701 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008473 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014567 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007385 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014549 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008444 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016889 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011071 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007383 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009306 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.006275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4160 % Double Excitation Contribution (+/-): 0.6396 % / 1.9444 % ||T1||/||T2|| : 6.1400 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 | | -0.544686 | | 2 3 | 2 1 | 97 | | 0.374989 | | 3 2 | 1 1 | 65 | | 0.544676 | | 3 2 | 2 1 | 66 | | -0.374981 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007122 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011524 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019220 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021381 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021818 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023727 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011351 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008061 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014353 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007910 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008251 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009893 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009844 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016948 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015454 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018867 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015409 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018874 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017821 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020080 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007771 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009198 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009779 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011397 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006612 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007960 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013151 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013968 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015186 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015578 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008425 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009777 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013797 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015122 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.008491 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.009411 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.011748 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.013153 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009448 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010684 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007834 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009137 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006459 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009894 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016948 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.018867 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018875 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020081 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009198 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011398 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008221 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009093 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007349 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008311 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007127 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009777 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013797 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015121 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008491 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009411 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011747 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013153 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009448 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010684 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007834 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009137 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010965 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007572 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011670 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008698 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013160 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011302 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012825 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007107 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006782 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007732 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007122 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006612 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011524 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019221 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021381 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021818 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023727 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011351 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008061 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014353 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009844 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010965 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011671 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013160 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012826 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007107 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006459 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008221 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009093 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007349 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008311 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007126 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007910 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008251 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007732 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007960 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013151 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013969 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015186 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.015578 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008425 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015455 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007572 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015409 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008698 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017822 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011302 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007771 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009780 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.006430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2642 % Double Excitation Contribution (+/-): 0.7695 % / 1.9662 % ||T1||/||T2|| : 5.9626 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 | | 0.430295 | | 2 3 | 2 1 | 97 | | 0.499237 | | 2 3 | 4 1 | 99 | | 0.213553 | | 3 2 | 1 1 | 65 | | 0.430556 | | 3 2 | 2 1 | 66 | | 0.499569 | | 3 2 | 4 1 | 68 | | 0.213683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008996 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015580 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.017606 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017234 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019461 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.008500 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007127 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011482 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008163 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.021591 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014487 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014609 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.016000 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016525 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015068 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015075 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016744 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006734 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007753 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009169 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006667 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007941 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010460 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016443 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018823 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019471 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.021085 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010565 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006968 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013029 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.007224 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007547 | | 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | -0.006916 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012143 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013152 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.007519 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.008159 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009951 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011071 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007704 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008682 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007026 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008019 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008158 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014478 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015990 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015058 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016734 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006730 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009163 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011806 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012999 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.007187 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008162 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010314 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011612 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008513 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009706 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006662 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007936 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013020 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.007219 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007542 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012151 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013160 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.007524 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008164 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009957 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011078 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007709 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008687 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007030 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008024 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010114 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014396 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.015510 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.016647 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010050 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.016942 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.015372 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.017738 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006702 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008812 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008667 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010419 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008990 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015571 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017595 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017224 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019449 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008495 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007122 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011475 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.021577 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010107 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014386 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016636 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.016931 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.017727 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008806 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011814 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.013008 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.007192 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008167 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010321 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011620 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008519 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009713 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.007047 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.007913 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.007951 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010412 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010454 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016431 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018811 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019458 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.021070 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010558 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006963 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014600 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.015500 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016515 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010042 | | 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | -0.006912 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.007043 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007908 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015066 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.015362 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006698 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.007946 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007748 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.006616 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= 0.432426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358366 9.751645 2 0.362493 9.863924 3 0.432421 11.766767 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.872848651389177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5387 % Double Excitation Contribution (+/-): 0.6040 % / 1.8573 % ||T1||/||T2|| : 6.2951 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 | | 0.528610 | | 2 3 | 2 1 | 97 | | -0.384067 | | 3 2 | 1 1 | 65 | | 0.528613 | | 3 2 | 2 1 | 66 | | -0.384071 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006903 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010605 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018168 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020449 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020914 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022872 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010942 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007794 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013875 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007654 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007989 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009514 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009148 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016319 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014567 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018190 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014549 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018242 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016889 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019446 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007383 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008938 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009306 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011079 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006450 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006908 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012514 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013749 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015078 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015701 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008473 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009913 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.013335 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.014614 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008208 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.009106 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011377 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012735 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009158 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010360 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007580 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008851 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006276 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009514 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016319 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018190 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018242 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019446 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008938 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011079 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008405 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009276 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007529 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008493 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006397 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007292 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009912 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006596 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013335 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014614 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008208 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009106 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011377 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012735 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009158 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010360 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007580 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008851 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011006 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007385 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011833 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008444 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013280 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011071 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013119 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007230 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006655 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007939 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006596 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006903 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006450 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010605 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018168 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020449 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020914 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022872 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010942 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007794 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013875 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009148 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011006 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011832 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013280 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013119 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007230 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006276 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008405 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009276 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007529 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008494 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006397 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007292 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007654 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007989 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007939 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006908 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012514 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.013748 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015078 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015700 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008473 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014567 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007385 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014549 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008444 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016889 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011071 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007383 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009306 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.006275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4160 % Double Excitation Contribution (+/-): 0.6396 % / 1.9444 % ||T1||/||T2|| : 6.1400 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 | | -0.544686 | | 2 3 | 2 1 | 97 | | 0.374989 | | 3 2 | 1 1 | 65 | | 0.544676 | | 3 2 | 2 1 | 66 | | -0.374981 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007122 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011524 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019220 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021381 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021818 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023727 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011351 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008061 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014353 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007910 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008251 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009893 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009844 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016948 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015454 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018867 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015409 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018874 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017821 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020080 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007771 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009198 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009779 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011397 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006612 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007960 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013151 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013968 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015186 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015578 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008425 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009777 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013797 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015122 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.008491 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.009411 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.011748 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.013153 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009448 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010684 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007834 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009137 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006459 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009894 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016948 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.018867 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018875 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020081 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009198 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011398 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008221 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009093 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007349 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008311 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007127 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009777 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013797 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015121 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008491 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009411 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011747 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013153 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009448 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010684 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007834 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009137 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010965 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007572 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011670 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008698 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013160 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011302 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012825 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007107 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006782 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007732 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007122 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006612 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011524 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019221 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021381 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021818 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023727 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011351 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008061 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014353 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009844 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010965 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011671 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013160 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012826 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007107 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006459 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008221 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009093 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007349 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008311 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007126 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007910 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008251 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007732 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007960 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013151 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013969 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015186 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.015578 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008425 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015455 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007572 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015409 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008698 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017822 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011302 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007771 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009780 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.006430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2642 % Double Excitation Contribution (+/-): 0.7695 % / 1.9662 % ||T1||/||T2|| : 5.9626 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 | | 0.430289 | | 2 3 | 2 1 | 97 | | 0.499241 | | 2 3 | 4 1 | 99 | | 0.213554 | | 3 2 | 1 1 | 65 | | 0.430551 | | 3 2 | 2 1 | 66 | | 0.499573 | | 3 2 | 4 1 | 68 | | 0.213685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008996 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015580 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.017605 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017234 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019460 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.008500 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007127 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011482 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008163 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.021590 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014487 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014609 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015999 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016525 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015067 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015075 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016744 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006734 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007753 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009169 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006667 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007941 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010460 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016443 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018823 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019471 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.021085 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010565 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006968 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013029 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.007224 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007547 | | 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | -0.006916 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012143 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013152 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.007519 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.008159 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009951 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011071 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007704 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008681 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007026 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008019 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008158 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014478 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015990 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015058 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016734 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006730 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009163 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011806 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012999 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.007187 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008162 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010314 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011612 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008513 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009706 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006662 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007936 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013020 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.007219 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007542 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012151 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013160 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.007524 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008164 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009957 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011078 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007709 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008687 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007030 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008024 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010114 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014396 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.015510 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.016647 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010050 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.016942 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.015373 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.017739 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006702 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008812 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008667 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010419 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008990 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015571 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017595 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017224 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019449 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008495 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007122 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011475 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.021577 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010107 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014386 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016636 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.016931 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.017727 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008806 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011814 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.013008 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.007192 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008167 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010321 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011620 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008519 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009713 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.007047 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.007913 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.007951 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010412 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010454 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016431 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018811 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019458 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.021070 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010558 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006964 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014600 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.015500 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016515 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010042 | | 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | -0.006912 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.007043 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007908 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015065 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.015362 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006698 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.007946 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007748 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.006616 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= 0.362493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358321 9.750413 2 0.362472 9.863377 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.942796967159495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5912 % Double Excitation Contribution (+/-): 0.5897 % / 1.8191 % ||T1||/||T2|| : 6.3651 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 | | 0.528827 | | 2 3 | 2 1 | 97 | | -0.384129 | | 3 2 | 1 1 | 65 | | 0.528824 | | 3 2 | 2 1 | 66 | | -0.384129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006887 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010366 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017830 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020137 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020637 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022691 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010857 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007765 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013832 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007643 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007988 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009243 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008913 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015942 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014250 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017848 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014269 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017939 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016686 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019251 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007295 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008846 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009262 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011034 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006448 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006752 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012304 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013558 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014907 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015590 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008416 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009883 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.013015 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.014307 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008072 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.008977 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011228 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012590 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009089 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010293 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007534 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008807 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006260 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009243 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015942 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.017848 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017939 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019251 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008846 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011034 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008218 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009098 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007441 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008408 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006354 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007250 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009883 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006562 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013015 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014307 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008072 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008977 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011228 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012590 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009089 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010293 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007534 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008807 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010780 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007238 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011632 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008308 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013099 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010948 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013005 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007169 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006625 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007910 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006562 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006887 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006448 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010366 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017830 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020137 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020637 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022691 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010857 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007765 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013832 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008913 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010780 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011632 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013099 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013005 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007169 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006260 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008218 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009098 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007441 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008408 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006354 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007250 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007643 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007988 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007910 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006752 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012304 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.013558 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014907 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015590 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008416 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014250 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007238 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014269 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008308 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016686 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010948 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007295 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009262 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.006208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4708 % Double Excitation Contribution (+/-): 0.6241 % / 1.9051 % ||T1||/||T2|| : 6.2079 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 | | -0.544947 | | 2 3 | 2 1 | 97 | | 0.374999 | | 3 2 | 1 1 | 65 | | 0.544947 | | 3 2 | 2 1 | 66 | | -0.374998 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007105 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011307 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018890 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021064 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021539 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023540 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011265 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008030 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014311 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007900 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008252 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006376 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009618 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009596 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016565 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015122 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018515 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015118 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018565 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017609 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019879 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007679 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009104 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009733 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011353 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006611 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007849 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012965 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013786 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015020 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015465 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008367 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009746 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013463 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.014800 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.008351 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.009277 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.011592 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.013002 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009376 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010615 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007788 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009092 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006442 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009618 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016564 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.018515 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018565 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019879 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009104 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011353 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008033 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008913 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007259 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008224 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007083 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009746 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013463 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014800 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008351 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009277 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011592 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013002 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009376 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010615 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007788 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009092 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010749 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007421 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011475 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008560 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012984 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011177 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012711 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007045 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006750 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007701 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007105 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006611 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011307 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018890 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021064 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021539 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023540 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011265 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008030 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014311 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009596 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010749 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011475 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012984 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012711 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007045 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006442 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008033 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008913 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007259 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008224 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007083 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007900 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008252 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006376 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007701 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007849 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012965 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013786 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015020 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.015465 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008367 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015122 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007421 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015118 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008560 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017609 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011177 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007679 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009733 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.006361 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358333 9.750732 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.946936577177937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5944 % Double Excitation Contribution (+/-): 0.5888 % / 1.8168 % ||T1||/||T2|| : 6.3694 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 | | 0.528819 | | 2 3 | 2 1 | 97 | | -0.384147 | | 3 2 | 1 1 | 65 | | 0.528816 | | 3 2 | 2 1 | 66 | | -0.384146 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006883 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010350 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017811 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020117 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020622 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022678 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010853 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007761 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013828 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007642 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007987 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009230 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008901 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015923 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014233 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017828 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014256 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017924 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016674 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019239 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007292 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008842 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009259 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011031 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006447 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006743 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012293 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013549 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014898 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015583 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008412 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009881 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.013000 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.014289 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008065 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.008969 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011219 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012580 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009082 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010286 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007531 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008803 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006256 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009230 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015923 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.017828 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017924 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019239 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008843 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011031 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008212 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009090 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007435 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008402 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006350 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007246 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009881 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006560 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012999 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014289 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008065 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008969 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011219 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012580 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009082 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010286 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007531 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008803 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010770 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007230 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011623 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008299 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013089 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010941 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012997 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007166 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006622 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007908 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006560 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006883 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006447 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010350 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017811 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020117 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020622 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022679 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010853 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007761 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013828 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008901 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010770 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011623 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013089 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012997 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007166 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006256 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008212 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009090 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007435 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008402 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006349 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007246 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007642 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007987 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007908 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006743 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012293 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.013549 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014898 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015583 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008412 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014233 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007230 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014256 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008299 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016674 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010941 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007292 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009259 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.006204 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9237565494 Total MP2 energy: -107.2936855870 Total CC2 energy: -107.2971318777 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2450874 | 6.66917 | 53790.465 | 92.61 | | ^1A1 | 2 | 0.3251349 | 8.84737 | 71358.868 | 92.51 | | ^1A1 | 3 | 0.3342672 | 9.09587 | 73363.164 | 93.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2443667 | 6.64956 | 53632.295 | 97.04 | | ^3A1 | 2 | 0.3229081 | 8.78678 | 70870.139 | 97.05 | | ^3A1 | 3 | 0.3283474 | 8.93479 | 72063.920 | 97.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2657057 | 7.23022 | 58315.652 | 92.83 | | ^1B1 | 2 | 0.3151515 | 8.57571 | 69167.763 | 92.57 | | ^1B1 | 3 | 0.3455439 | 9.40273 | 75838.129 | 92.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2648234 | 7.20621 | 58122.023 | 97.46 | | ^3B1 | 2 | 0.3140916 | 8.54687 | 68935.148 | 97.09 | | ^3B1 | 3 | 0.3437750 | 9.35459 | 75449.894 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2657057 | 7.23022 | 58315.652 | 92.83 | | ^1B2 | 2 | 0.3151515 | 8.57571 | 69167.763 | 92.57 | | ^1B2 | 3 | 0.3455439 | 9.40273 | 75838.129 | 92.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2648234 | 7.20621 | 58122.023 | 97.46 | | ^3B2 | 2 | 0.3140916 | 8.54687 | 68935.148 | 97.09 | | ^3B2 | 3 | 0.3437750 | 9.35459 | 75449.894 | 97.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3342677 | 9.09589 | 73363.276 | 92.86 | | ^1A2 | 2 | 0.3354596 | 9.12832 | 73624.861 | 93.07 | | ^1A2 | 3 | 0.4012133 | 10.91757 | 88056.135 | 92.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3323720 | 9.04430 | 72947.219 | 97.54 | | ^3A2 | 2 | 0.3351797 | 9.12070 | 73563.450 | 97.42 | | ^3A2 | 3 | 0.4000434 | 10.88574 | 87799.384 | 97.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0520444834 2 ^1A1 -106.9719969484 3 ^1A1 -106.9628647065 1 ^3A1 -107.0527651608 2 ^3A1 -106.9742237617 3 ^3A1 -106.9687844958 1 ^1B1 -107.0314262141 2 ^1B1 -106.9819803567 3 ^1B1 -106.9515879320 1 ^3B1 -107.0323084529 2 ^3B1 -106.9830402291 3 ^3B1 -106.9533568639 1 ^1B2 -107.0314262141 2 ^1B2 -106.9819803567 3 ^1B2 -106.9515879320 1 ^3B2 -107.0323084529 2 ^3B2 -106.9830402291 3 ^3B2 -106.9533568639 1 ^1A2 -106.9628641930 2 ^1A2 -106.9616723240 3 ^1A2 -106.8959186009 1 ^3A2 -106.9647598909 2 ^3A2 -106.9619521338 3 ^3A2 -106.8970884436 Total SCF energy: -106.9237565494 Total RSTAR energy: -107.2971318777 Total CCSD energy: -107.2951925385 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2838786 | 7.72473 | 62304.144 | 95.51 | | ^1A1 | 2 | 0.3619014 | 9.84784 | 79428.181 | 95.52 | | ^1A1 | 3 | 0.3658200 | 9.95447 | 80288.220 | 95.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2820525 | 7.67504 | 61903.377 | 98.38 | | ^3A1 | 2 | 0.3511227 | 9.55453 | 77062.524 | 98.70 | | ^3A1 | 3 | 0.3623453 | 9.85992 | 79525.606 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2950747 | 8.02939 | 64761.419 | 95.37 | | ^1B1 | 2 | 0.3528537 | 9.60164 | 77442.426 | 95.58 | | ^1B1 | 3 | 0.3764051 | 10.24250 | 82611.360 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2918151 | 7.94069 | 64046.007 | 98.50 | | ^3B1 | 2 | 0.3505735 | 9.53959 | 76941.996 | 98.47 | | ^3B1 | 3 | 0.3734743 | 10.16275 | 81968.134 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2950747 | 8.02939 | 64761.419 | 95.37 | | ^1B2 | 2 | 0.3528537 | 9.60164 | 77442.426 | 95.58 | | ^1B2 | 3 | 0.3764051 | 10.24250 | 82611.360 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2918151 | 7.94069 | 64046.007 | 98.50 | | ^3B2 | 2 | 0.3505735 | 9.53959 | 76941.996 | 98.47 | | ^3B2 | 3 | 0.3734743 | 10.16275 | 81968.134 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3619021 | 9.84786 | 79428.337 | 95.39 | | ^1A2 | 2 | 0.3632429 | 9.88434 | 79722.608 | 95.62 | | ^1A2 | 3 | 0.4345346 | 11.82429 | 95369.319 | 95.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3580741 | 9.74369 | 78588.187 | 98.61 | | ^3A2 | 2 | 0.3627372 | 9.87058 | 79611.613 | 98.53 | | ^3A2 | 3 | 0.4329624 | 11.78151 | 95024.263 | 98.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0113139691 2 ^1A1 -106.9332911121 3 ^1A1 -106.9293724888 1 ^3A1 -107.0131399964 2 ^3A1 -106.9440698421 3 ^3A1 -106.9328472129 1 ^1B1 -107.0001177996 2 ^1B1 -106.9423388814 3 ^1B1 -106.9187874838 1 ^3B1 -107.0033774541 2 ^3B1 -106.9446190051 3 ^3B1 -106.9217182364 1 ^1B2 -107.0001177996 2 ^1B2 -106.9423388814 3 ^1B2 -106.9187874838 1 ^3B2 -107.0033774541 2 ^3B2 -106.9446190051 3 ^3B2 -106.9217182364 1 ^1A2 -106.9332904031 2 ^1A2 -106.9319496066 3 ^1A2 -106.8606579459 1 ^3A2 -106.9371184093 2 ^3A2 -106.9324553358 3 ^3A2 -106.8622301331 Total SCF energy: -106.9237565494 Total RSTAR energy: -107.2951925385 Total CC3 energy: -107.3052693964 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2798731 | 7.61574 | 61425.054 | 91.84 | | ^1A1 | 2 | 0.3614211 | 9.83477 | 79322.765 | 92.77 | | ^1A1 | 3 | 0.3628744 | 9.87431 | 79641.722 | 92.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2784504 | 7.57702 | 61112.796 | 96.78 | | ^3A1 | 2 | 0.3523083 | 9.58680 | 77322.724 | 97.76 | | ^3A1 | 3 | 0.3600861 | 9.79844 | 79029.762 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2934323 | 7.98470 | 64400.935 | 92.22 | | ^1B1 | 2 | 0.3501436 | 9.52789 | 76847.644 | 92.11 | | ^1B1 | 3 | 0.3756685 | 10.22246 | 82449.712 | 92.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2911578 | 7.92281 | 63901.753 | 97.32 | | ^3B1 | 2 | 0.3483598 | 9.47935 | 76456.148 | 97.07 | | ^3B1 | 3 | 0.3731513 | 10.15396 | 81897.250 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2934323 | 7.98470 | 64400.935 | 92.22 | | ^1B2 | 2 | 0.3501436 | 9.52789 | 76847.644 | 92.11 | | ^1B2 | 3 | 0.3756685 | 10.22246 | 82449.712 | 92.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2911578 | 7.92281 | 63901.753 | 97.32 | | ^3B2 | 2 | 0.3483598 | 9.47935 | 76456.148 | 97.07 | | ^3B2 | 3 | 0.3731513 | 10.15396 | 81897.250 | 97.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3614235 | 9.83483 | 79323.294 | 92.52 | | ^1A2 | 2 | 0.3628101 | 9.87257 | 79627.616 | 92.71 | | ^1A2 | 3 | 0.4337226 | 11.80219 | 95191.110 | 92.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3583328 | 9.75073 | 78644.963 | 97.59 | | ^3A2 | 2 | 0.3624724 | 9.86338 | 79553.502 | 97.47 | | ^3A2 | 3 | 0.4324207 | 11.76677 | 94905.383 | 97.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0253962542 2 ^1A1 -106.9438482806 3 ^1A1 -106.9423950068 1 ^3A1 -107.0268190089 2 ^3A1 -106.9529611397 3 ^3A1 -106.9451833033 1 ^1B1 -107.0118371426 2 ^1B1 -106.9551257656 3 ^1B1 -106.9296008626 1 ^3B1 -107.0141115823 2 ^3B1 -106.9569095507 3 ^3B1 -106.9321180651 1 ^1B2 -107.0118371426 2 ^1B2 -106.9551257656 3 ^1B2 -106.9296008626 1 ^3B2 -107.0141115823 2 ^3B2 -106.9569095507 3 ^3B2 -106.9321180651 1 ^1A2 -106.9438458736 2 ^1A2 -106.9424592788 3 ^1A2 -106.8715467820 1 ^3A2 -106.9469365772 2 ^3A2 -106.9427969672 3 ^3A2 -106.8728486514 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 50028.353 16049.822 Date and time (Linux) : Thu Jan 23 02:48:37 2020 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 53 minutes 55 seconds Total wall time used in DALTON: 4 hours 27 minutes 32 seconds Date and time (Linux) : Thu Jan 23 02:48:37 2020 Host name : nazare078.cluster