************************************************************************ *************** 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 Oct 9 09:43:55 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 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 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 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-pVDZ" 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: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.85000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.687537 0.000000 1.000000 0.000000 IC 7.687537 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65740.04 MHz ( 2.192852 cm-1) @ Nuclear repulsion energy : 47.647058823529 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.425206 -2.147688 -0.704411 Huckel EHT eigenvalues for symmetry : 2 -0.907639 Huckel EHT eigenvalues for symmetry : 3 -0.907639 Huckel EHT eigenvalues for symmetry : 5 -26.417360 -1.310324 -0.365411 Huckel EHT eigenvalues for symmetry : 6 -0.552361 Huckel EHT eigenvalues for symmetry : 7 -0.552361 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:43:55 2019 Host name : nazare079.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 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 18 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 ) @ 1 -197.575397985 4.41D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.983400 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.116795216 9.17D-01 -5.41D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.974356 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.150157307 2.75D-01 -3.34D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.983783 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.152985602 4.23D-02 -2.83D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.980984 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.153080363 3.58D-03 -9.48D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981321 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.153080988 4.23D-04 -6.25D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981292 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.153080999 3.88D-05 -1.11D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981294 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.153080999 2.44D-06 -6.50D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981294 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.153080999 3.36D-07 -3.98D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.153080999094 3.36D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.36518273 -2.36486993 -0.96880516 1.27840924 1.51916051 3.50641630 4.76691391 7.72115670 2 B3u -1.06742589 1.30280301 3.29572916 3 B2u -1.06742589 1.30280301 3.29572916 4 B1g 3.50641630 5 B1u -26.36289644 -1.29186361 0.80690853 1.54323674 2.61037589 4.21999801 5.70546591 8.43496086 6 B2g -0.45133243 1.49986178 5.36941000 7 B3g -0.45133243 1.49986178 5.36941000 8 Au 4.21999801 E(LUMO) : 0.80690853 au (symmetry 5) - E(HOMO) : -0.45133243 au (symmetry 7) ------------------------------------------ gap : 1.25824096 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.153080999094 @ Nuclear repulsion: 47.647058823529 @ Electronic energy: -245.800139822623 @ Final gradient norm: 0.000000335695 Date and time (Linux) : Wed Oct 9 09:43:55 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7077 -0.0021 -0.0184 0.1478 -0.3750 0.0000 0.1879 2 F :s 0.0053 0.6504 0.2086 0.5033 -1.6078 0.0000 0.5941 3 F :s -0.0019 -0.1771 0.2216 -0.3357 1.9823 -0.0000 -0.6457 4 F :pz -0.0026 -0.3294 0.6722 -0.6355 -0.3640 0.0000 -0.4653 5 F :pz 0.0020 0.1173 -0.1079 1.2024 0.3588 0.0000 0.6103 6 F :dxx -0.0007 -0.0055 0.0043 0.0043 -0.0808 -0.3381 0.2835 7 F :dyy -0.0007 -0.0055 0.0043 0.0043 -0.0808 0.3381 0.2835 8 F :dzz -0.0008 0.0211 -0.0228 0.0695 -0.1067 0.0000 -0.3409 Orbital 8 1 F :s 0.4077 2 F :s 2.9492 3 F :s -1.0025 4 F :pz -0.1119 5 F :pz 0.0232 6 F :dxx -0.5623 7 F :dyy -0.5623 8 F :dzz -0.5588 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6872 -0.8986 0.2764 2 F :px -0.0843 1.0302 -0.1547 3 F :dxz -0.0400 0.0659 0.6118 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6872 -0.8986 0.2764 2 F :py -0.0843 1.0302 -0.1547 3 F :dyz -0.0400 0.0659 0.6118 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6762 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7079 0.0012 0.0403 -0.0079 0.6514 -0.0000 -0.0262 2 F :s 0.0049 0.6751 -0.3119 0.1281 2.5452 -0.0000 0.1115 3 F :s -0.0033 0.1283 -2.5315 -0.4160 -6.6773 0.0000 2.0918 4 F :pz -0.0038 0.2575 0.2747 -1.1541 -0.1065 -0.0000 -1.0882 5 F :pz 0.0026 -0.0706 1.8590 1.2310 2.2569 0.0000 -0.6024 6 F :dxx -0.0006 0.0037 0.0053 0.0163 0.1099 -0.3713 -0.2891 7 F :dyy -0.0006 0.0037 0.0053 0.0163 0.1099 0.3713 -0.2891 8 F :dzz 0.0002 -0.0122 0.0056 -0.1132 0.0992 0.0000 0.6658 Orbital 8 1 F :s 0.1846 2 F :s 2.2156 3 F :s 1.5291 4 F :pz 0.4758 5 F :pz -1.0961 6 F :dxx -0.6324 7 F :dyy -0.6324 8 F :dzz -0.7817 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7820 0.9139 -0.1548 2 F :px 0.1205 -1.5926 -0.2478 3 F :dxz 0.0052 0.0099 0.9350 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7820 0.9139 -0.1548 2 F :py 0.1205 -1.5926 -0.2478 3 F :dyz 0.0052 0.0099 0.9350 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7427 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:43:55 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -198.5052435982569534 Iter. 1: Coupled cluster CC2 energy : -198.5051718982212776 Iter. 2: Coupled cluster CC2 energy : -198.5061190467098129 Iter. 3: Coupled cluster CC2 energy : -198.5061787082508431 Iter. 4: Coupled cluster CC2 energy : -198.5061766858258352 Iter. 5: Coupled cluster CC2 energy : -198.5061767845756719 Iter. 6: Coupled cluster CC2 energy : -198.5061767778152557 CC2 energy converged to within 0.10D-07 is -198.506176777815 Final 2-norm of the CC vector function: 4.05010990D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.1530809991 Total MP2 energy: -198.5052435983 Total CC2 energy: -198.5061767778 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4279441688 38.8563374065 2 1.5197257396 41.3538409953 3 1.6009011520 43.5627363303 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.078232609056329 @@ 1 2 -196.986451038169690 @@ 1 3 -196.905275625778131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6201 % Double Excitation Contribution : 1.3799 % ||T1||/||T2|| : 8.4540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.696394 | | 7 7 | 1 1 | 34 | | 0.696394 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | 0.023588 | | 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | -0.023588 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.026430 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.026430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.3538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3199 % Double Excitation Contribution : 2.6801 % ||T1||/||T2|| : 6.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.205272 | | 5 5 | 1 2 | 26 | | 0.722076 | | 6 6 | 1 1 | 32 | | 0.440405 | | 7 7 | 1 1 | 34 | | 0.440405 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.046124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0988 % Double Excitation Contribution : 2.9012 % ||T1||/||T2|| : 5.7852 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 | 16 | | -0.237818 | | 3 3 | 1 1 | 18 | | -0.237818 | | 5 5 | 1 2 | 26 | | 0.635928 | | 6 6 | 1 1 | 32 | | -0.449281 | | 7 7 | 1 1 | 34 | | -0.449281 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.041420 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.042214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.034066 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2985033391 35.3340732569 2 1.3741650244 37.3929324470 3 1.4977069523 40.7546793123 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.207673438760594 @@ 1 2 -197.132011753409813 @@ 1 3 -197.008469825540658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6809 % Double Excitation Contribution (+/-): 0.1321 % / 0.1871 % ||T1||/||T2|| : 17.6737 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 | 16 | | -0.199949 | | 3 3 | 1 1 | 18 | | -0.199949 | | 5 5 | 1 2 | 26 | | -0.276221 | | 6 6 | 1 1 | 32 | | 0.638079 | | 7 7 | 1 1 | 34 | | 0.638079 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.012334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199681 Printed all double excitations greater than 0.011298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5573 % Double Excitation Contribution (+/-): 0.1375 % / 0.3052 % ||T1||/||T2|| : 14.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.688178 | | 7 7 | 1 1 | 34 | | -0.688178 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.015668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.013307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1929 % Double Excitation Contribution (+/-): 0.2188 % / 0.5883 % ||T1||/||T2|| : 11.0859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.275153 | | 5 5 | 1 2 | 26 | | 0.895910 | | 6 6 | 1 1 | 32 | | 0.213035 | | 7 7 | 1 1 | 34 | | 0.213035 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.022199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017968 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7640172685 20.7899674353 2 1.3180453534 35.8658385169 3 1.7330325001 47.1582132097 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.742159509348397 @@ 2 2 -197.188131424438268 @@ 2 3 -196.773144277672458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0652 % Double Excitation Contribution : 1.9348 % ||T1||/||T2|| : 7.1194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.977173 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.028134 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.037391 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.028964 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.027991 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.035849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7050 % Double Excitation Contribution : 2.2950 % ||T1||/||T2|| : 6.5248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.970965 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.031540 | | 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.030515 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.032312 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.031441 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.048565 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.042274 | | 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.031776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3140 % Double Excitation Contribution : 1.6860 % ||T1||/||T2|| : 7.6363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.980665 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.026644 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.046776 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.027392 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.027106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025969 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7035429470 19.1443774401 2 1.2748224860 34.6896844655 3 1.7003846407 46.2698197621 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.802633830774198 @@ 2 2 -197.231354291835174 @@ 2 3 -196.805792137139747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3723 % Double Excitation Contribution (+/-): 0.1978 % / 0.4299 % ||T1||/||T2|| : 12.5818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.974166 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.018159 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.017440 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.017921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2387 % Double Excitation Contribution (+/-): 0.2354 % / 0.5260 % ||T1||/||T2|| : 11.4170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.969365 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.019664 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.018831 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.021481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4947 % Double Excitation Contribution (+/-): 0.1501 % / 0.3551 % ||T1||/||T2|| : 14.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.966640 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | 0.015073 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014216 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7640172685 20.7899674353 2 1.3180453534 35.8658385169 3 1.7330325001 47.1582132097 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.742159509348426 @@ 3 2 -197.188131424438268 @@ 3 3 -196.773144277672429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0652 % Double Excitation Contribution : 1.9348 % ||T1||/||T2|| : 7.1194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.977173 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.027991 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.028964 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.037391 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.028134 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.035849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7050 % Double Excitation Contribution : 2.2950 % ||T1||/||T2|| : 6.5248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.970965 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.042274 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.031441 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.048565 | | 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.030515 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.031540 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.032312 | | 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.031776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3140 % Double Excitation Contribution : 1.6860 % ||T1||/||T2|| : 7.6363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.980665 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.026644 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.046776 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.027106 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.027392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025969 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7035429470 19.1443774401 2 1.2748224860 34.6896844655 3 1.7003846407 46.2698197621 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.802633830774198 @@ 3 2 -197.231354291835174 @@ 3 3 -196.805792137139747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3723 % Double Excitation Contribution (+/-): 0.1978 % / 0.4299 % ||T1||/||T2|| : 12.5818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.974166 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.018159 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.017921 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.017440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2387 % Double Excitation Contribution (+/-): 0.2354 % / 0.5260 % ||T1||/||T2|| : 11.4170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.969365 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.021481 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.019664 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.018831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4947 % Double Excitation Contribution (+/-): 0.1501 % / 0.3551 % ||T1||/||T2|| : 14.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.966640 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.015073 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014216 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4162850272 38.5390760271 2 1.4279440942 38.8563353779 3 1.7939270243 48.8152375025 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.089891750575021 @@ 4 2 -197.078232683604682 @@ 4 3 -196.712249753529761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5617 % Double Excitation Contribution : 1.4383 % ||T1||/||T2|| : 8.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.693311 | | 7 6 | 1 1 | 10 | | -0.693310 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009966 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.004848 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005357 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008995 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008995 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005850 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.005850 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009966 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.008995 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.008995 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.008940 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010288 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010288 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004848 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005357 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005850 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005850 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010288 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.008940 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010288 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006252 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.006252 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006743 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.006252 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006252 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.006743 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006743 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.006743 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.004881 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.004881 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005911 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008843 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.010187 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.010220 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004881 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005489 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.014722 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005911 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008843 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010187 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.012215 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.018063 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.004881 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.018063 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012215 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005911 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.014723 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.018062 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.018062 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010220 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005489 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005911 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.006095 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005919 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005919 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.005546 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.005546 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006095 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005919 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.005546 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005919 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005546 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.005937 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.005937 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.005937 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.005937 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011282 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013241 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.007942 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022910 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.012984 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014392 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.017536 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013241 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011053 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006940 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014392 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011282 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.019422 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013072 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.012983 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014392 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.019422 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.007942 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011053 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006940 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014392 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013072 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.017536 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022910 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007716 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008047 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.009757 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008817 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008047 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.007870 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.012255 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.008497 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.010369 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.016868 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.012255 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009689 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.010369 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.016868 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008816 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.007870 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009757 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009689 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.012255 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.008497 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007716 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.012255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.004797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4304 % Double Excitation Contribution : 1.5696 % ||T1||/||T2|| : 7.9191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.695724 | | 7 6 | 1 1 | 10 | | 0.695724 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010024 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005385 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008662 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009005 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005843 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005486 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010024 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009005 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008662 | | 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | 0.006097 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.009010 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010342 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007500 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005385 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005486 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005843 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007500 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.009010 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010342 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006282 | | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.012981 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.010493 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.006612 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006777 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.010492 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006612 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006282 | | 5 5 7 6 | 1 3 1 1 | 18 19 | 432 | -0.005613 | | 5 5 7 6 | 2 3 1 1 | 19 19 | 433 | -0.007319 | | 5 5 7 6 | 1 4 1 1 | 18 20 | 455 | -0.007319 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006777 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008914 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.010259 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.010303 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005524 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.015362 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005942 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008914 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010259 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012191 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.022410 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018054 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012192 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015363 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.018054 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.022410 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010303 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005523 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005942 | | 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | 0.005375 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006130 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005951 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005577 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006130 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005952 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005577 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.005976 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.005976 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011197 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013572 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.008269 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.023567 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.013343 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014641 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.016785 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013572 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011374 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007122 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.017656 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011197 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.020441 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013424 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.013343 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.017656 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.020440 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008269 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011374 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007122 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014642 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013424 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.016784 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.023567 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.008318 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008532 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006953 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009401 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008532 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.008628 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.012570 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009069 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.010844 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.017972 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.014692 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010847 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.010845 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017972 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.009401 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008628 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006953 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.010847 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.012570 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009069 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.008318 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.014691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.005011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1222 % Double Excitation Contribution : 2.8778 % ||T1||/||T2|| : 5.8094 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 | 6 | | 0.692657 | | 3 2 | 1 1 | 4 | | 0.692641 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.042832 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.040882 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.037090 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.040882 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.042833 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.037091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033928 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3741652295 37.3929380282 2 1.4170345740 38.5594722308 3 1.7687033790 48.1288671999 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.132011548305286 @@ 4 2 -197.089142203856852 @@ 4 3 -196.737473398797135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5573 % Double Excitation Contribution (+/-): 0.1374 % / 0.3052 % ||T1||/||T2|| : 14.9970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.688179 | | 7 6 | 1 1 | 10 | | 0.688177 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004899 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003592 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003215 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003105 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.007186 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002828 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004447 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005677 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002753 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004177 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002930 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004899 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005677 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002753 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004177 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002828 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004447 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004893 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.002918 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003668 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002796 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005044 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003592 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003215 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003105 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007186 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002930 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002796 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005044 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004893 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.002919 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003668 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003078 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003078 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003325 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004003 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003325 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004998 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004849 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.005600 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004849 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.005600 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004998 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003362 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004321 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002969 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004991 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005000 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003149 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002706 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007184 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005956 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002913 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003363 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004322 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002969 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004991 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009331 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005643 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.008891 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006781 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009331 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005644 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007185 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005956 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006781 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.008891 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005000 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003149 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002706 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002913 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002665 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003002 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002894 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.002721 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002665 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003002 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002894 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.002721 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.002918 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002845 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.002918 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005205 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006230 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005030 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003588 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.010480 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010674 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003779 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006077 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005344 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007821 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006230 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003677 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005157 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003265 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006856 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005205 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009645 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006352 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003779 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006077 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006856 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009645 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005031 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003588 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003676 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005157 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003265 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005344 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006352 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007821 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.010480 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010674 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003329 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003167 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003467 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003948 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003734 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003467 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004936 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.004322 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003277 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.004628 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007170 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005574 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002981 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004261 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.004629 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.007170 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003734 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004936 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003948 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004261 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.004321 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003277 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003329 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003167 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005573 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.002661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4653 % Double Excitation Contribution (+/-): 0.1633 % / 0.3714 % ||T1||/||T2|| : 13.6395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.696577 | | 7 6 | 1 1 | 10 | | 0.696582 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | -0.005009 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003959 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003837 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003441 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.008467 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | -0.004312 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.006097 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004312 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005009 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.006097 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004312 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004312 | | 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.003045 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005053 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.002997 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003748 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.003748 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.003959 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.003836 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.003441 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.008467 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | -0.003748 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.005053 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002997 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003748 | | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.006445 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.005230 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | -0.004785 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003300 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.005229 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.003299 | | 5 5 7 6 | 2 3 1 1 | 19 19 | (-) 433 | -0.003655 | | 5 5 7 6 | 1 4 1 1 | 18 20 | (-) 455 | -0.003655 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005431 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005435 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.007032 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.005435 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | -0.007032 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | 0.005431 | | 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | 0.002970 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003457 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004443 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003046 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005119 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005135 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003232 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007718 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006388 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002970 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003457 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.004443 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003046 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005119 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.010100 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005816 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011247 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006904 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.010101 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | -0.005816 | | 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | -0.002970 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | -0.007719 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | 0.006388 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006904 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011248 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.005135 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003232 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.002970 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003063 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | -0.003063 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005442 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006656 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005448 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003995 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.011315 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011519 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | 0.004122 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.006528 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005718 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | -0.007927 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006657 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003996 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005557 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003489 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008753 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | 0.005442 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | -0.010654 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | 0.006802 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.004122 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006528 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008753 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010654 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.005448 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.003995 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003996 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005557 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003489 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005718 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006802 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007927 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.011315 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.011519 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003922 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003886 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.004050 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003075 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.004439 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.004050 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005802 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.005046 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003953 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.005217 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.008491 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.007299 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003926 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005200 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.005217 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.008492 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.004439 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005802 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | 0.003075 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005200 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.005045 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.003953 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.003922 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.003886 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.007299 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.002925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9069 % Double Excitation Contribution (+/-): 0.3576 % / 0.7355 % ||T1||/||T2|| : 9.5123 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 | 6 | | 0.688483 | | 3 2 | 1 1 | 4 | | 0.688479 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.021334 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.021333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020910 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2122919786 32.9881428041 2 1.2694186889 34.5426396658 3 1.3242380546 36.0343504885 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.293884799225879 @@ 5 2 -197.236758088957430 @@ 5 3 -197.181938723239909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4850 % Double Excitation Contribution : 1.5150 % ||T1||/||T2|| : 8.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.700090 | | 3 7 | 1 1 | 35 | | -0.700090 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 4 1 3 | 3 14 | 471 | -0.024655 | | 5 1 1 1 | 5 4 1 3 | 5 14 | 473 | 0.024655 | | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.025581 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.036664 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.036664 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.025581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9560 % Double Excitation Contribution : 2.0440 % ||T1||/||T2|| : 6.9228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.336147 | | 3 7 | 1 1 | 35 | | 0.336147 | | 5 1 | 1 3 | 13 | | 0.852019 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 4 1 3 | 3 14 | 471 | -0.028808 | | 5 1 1 1 | 5 4 1 3 | 5 14 | 473 | -0.028808 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056069 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.032255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9583 % Double Excitation Contribution : 2.0417 % ||T1||/||T2|| : 6.9267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.601409 | | 3 7 | 1 1 | 35 | | 0.601409 | | 5 1 | 1 3 | 13 | | -0.467359 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.030876 | | 6 1 2 1 | 1 4 1 3 | 19 14 | 487 | -0.028939 | | 7 1 3 1 | 1 4 1 3 | 21 14 | 489 | -0.028939 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.034567 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.034567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028578 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1164265301 30.3795112526 2 1.1712984206 31.8726513486 3 1.2049358509 32.7879723881 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.389750247722247 @@ 5 2 -197.334878357173096 @@ 5 3 -197.301240926880325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5839 % Double Excitation Contribution (+/-): 0.1479 % / 0.2682 % ||T1||/||T2|| : 15.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.684389 | | 3 7 | 1 1 | 35 | | 0.684389 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013177 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.013177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199583 Printed all double excitations greater than 0.012901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4997 % Double Excitation Contribution (+/-): 0.1645 % / 0.3358 % ||T1||/||T2|| : 14.1019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.701052 | | 3 7 | 1 1 | 35 | | 0.701052 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.014321 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014332 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.014321 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3525 % Double Excitation Contribution (+/-): 0.2241 % / 0.4234 % ||T1||/||T2|| : 12.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.960520 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.017364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016094 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1905616699 32.3968310255 2 1.3367286813 36.3742377308 3 1.4149483477 38.5027031276 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.315615107909053 @@ 6 2 -197.169448096535547 @@ 6 3 -197.091228430074636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1211 % Double Excitation Contribution : 1.8789 % ||T1||/||T2|| : 7.2266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.969587 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.034584 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.037947 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.036788 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.029782 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.028530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2849 % Double Excitation Contribution : 2.7151 % ||T1||/||T2|| : 5.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.947350 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.042265 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.051945 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.047612 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.042442 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.038158 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.033238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.197266 Printed all double excitations greater than 0.032955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9527 % Double Excitation Contribution : 2.0473 % ||T1||/||T2|| : 6.9171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.967840 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.032796 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.034341 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.031953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1794701617 32.0950157329 2 1.2767385317 34.7418227209 3 1.3725931554 37.3501597142 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.326706616163762 @@ 6 2 -197.229438246145975 @@ 6 3 -197.133583622464641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4433 % Double Excitation Contribution (+/-): 0.1588 % / 0.3979 % ||T1||/||T2|| : 13.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.959420 | | 5 2 | 1 1 | 7 | | 0.268635 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.016905 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.017000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1893 % Double Excitation Contribution (+/-): 0.2539 % / 0.5568 % ||T1||/||T2|| : 11.0614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.235191 | | 1 6 | 2 1 | 19 | | 0.328401 | | 5 2 | 1 1 | 7 | | 0.885038 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.019213 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.023043 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.024271 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.018068 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.019213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2749 % Double Excitation Contribution (+/-): 0.2464 % / 0.4787 % ||T1||/||T2|| : 11.7011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.924338 | | 5 2 | 1 1 | 7 | | -0.277531 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.020125 | | 6 1 1 1 | 2 2 2 3 | 4 12 | (+) 1085 | 0.017189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017030 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1905616699 32.3968310255 2 1.3367286813 36.3742377308 3 1.4149483477 38.5027031276 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.315615107909053 @@ 7 2 -197.169448096535547 @@ 7 3 -197.091228430074636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1211 % Double Excitation Contribution : 1.8789 % ||T1||/||T2|| : 7.2266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.969587 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.034584 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.037947 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.028530 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.029782 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.036788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2849 % Double Excitation Contribution : 2.7151 % ||T1||/||T2|| : 5.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.947350 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.042265 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.051945 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.047612 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.042442 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.033238 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.038158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.197266 Printed all double excitations greater than 0.032955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9527 % Double Excitation Contribution : 2.0473 % ||T1||/||T2|| : 6.9171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.967840 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.032796 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.034341 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.031953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1794701617 32.0950157329 2 1.2767385317 34.7418227209 3 1.3725931554 37.3501597142 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.326706616163762 @@ 7 2 -197.229438246146003 @@ 7 3 -197.133583622464641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4433 % Double Excitation Contribution (+/-): 0.1588 % / 0.3979 % ||T1||/||T2|| : 13.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.959420 | | 5 3 | 1 1 | 8 | | 0.268635 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.016905 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.017000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1893 % Double Excitation Contribution (+/-): 0.2539 % / 0.5568 % ||T1||/||T2|| : 11.0614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.235191 | | 1 7 | 2 1 | 20 | | 0.328401 | | 5 3 | 1 1 | 8 | | 0.885038 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.019213 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.023043 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.024271 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.019213 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.018068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2749 % Double Excitation Contribution (+/-): 0.2464 % / 0.4787 % ||T1||/||T2|| : 11.7011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.924338 | | 5 3 | 1 1 | 8 | | -0.277531 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.020125 | | 3 1 5 1 | 1 3 2 3 | 16 13 | (+) 1419 | 0.017189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017030 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2088461302 32.8943764992 2 1.2122920397 32.9881444669 3 2.0073631377 54.6231295899 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.297330647630673 @@ 8 2 -197.293884738117498 @@ 8 3 -196.498813640076293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5304 % Double Excitation Contribution : 1.4696 % ||T1||/||T2|| : 8.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.699727 | | 3 6 | 1 1 | 10 | | 0.699736 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024443 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.024442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4850 % Double Excitation Contribution : 1.5150 % ||T1||/||T2|| : 8.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.700101 | | 3 6 | 1 1 | 10 | | 0.700078 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024654 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.024655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 54.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0889 % Double Excitation Contribution : 2.9111 % ||T1||/||T2|| : 5.7750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.695478 | | 7 2 | 1 1 | 4 | | 0.695450 | +-----------------------------------------------------------------------------+ | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.039967 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.039968 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.039465 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.039464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034124 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1712984341 31.8726517144 2 1.2099976953 32.9257121801 3 1.9825123594 53.9469055113 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.334878343730310 @@ 8 2 -197.296179082510321 @@ 8 3 -196.523664418464335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4997 % Double Excitation Contribution (+/-): 0.1645 % / 0.3358 % ||T1||/||T2|| : 14.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701052 | | 3 6 | 1 1 | 10 | | 0.701052 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.006717 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.006717 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003857 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004314 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003857 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004314 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005739 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005739 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003531 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.003979 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003531 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.003979 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003599 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003599 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004161 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004161 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004019 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.004592 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.004019 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.004592 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.011848 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.011848 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008039 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008063 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008039 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008063 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008101 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006614 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004580 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.004008 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004698 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005470 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006614 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008100 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004698 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004008 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006827 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006827 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004044 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003801 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004044 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.003801 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006892 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005566 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005797 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004013 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004186 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004802 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007659 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003313 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009455 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006962 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.006134 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009455 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007659 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.006134 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011404 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006962 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005566 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005797 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005488 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006891 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004802 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004013 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004304 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.005633 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004181 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011643 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004987 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004454 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006295 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004335 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003014 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005027 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.005530 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004304 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003852 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003059 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003304 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003079 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003359 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003170 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003489 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.002902 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005103 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.003855 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004304 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.005633 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004181 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011643 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004987 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006295 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004335 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004454 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005529 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004304 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003851 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003014 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005027 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003059 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003079 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003304 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003170 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003489 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003359 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002902 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.003855 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005470 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004580 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005033 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.002974 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.002870 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003313 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006303 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005488 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003014 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004186 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005033 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005224 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.008949 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002871 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011404 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.006620 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005224 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002871 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006303 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006620 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.008949 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.002974 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.002870 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.002829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4418 % Double Excitation Contribution (+/-): 0.1857 % / 0.3725 % ||T1||/||T2|| : 13.3468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.702971 | | 3 6 | 1 1 | 10 | | 0.702971 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.006946 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.006946 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.004024 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004630 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004024 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004630 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005940 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005940 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003685 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004243 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003685 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004243 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003708 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003708 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004374 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.004374 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004295 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.004848 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.004295 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.004848 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012283 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012283 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008602 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008642 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008602 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008642 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008445 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006868 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004689 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.004229 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.005007 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005811 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006868 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008445 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.005007 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.004229 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007042 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007042 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004311 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.004119 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004311 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.004119 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007115 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005989 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006009 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004313 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004881 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005306 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008372 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.003827 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011275 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003041 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007705 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.004559 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011275 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008372 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003041 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004559 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.012273 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007706 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005989 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006009 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005688 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007115 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005306 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004313 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004471 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.005842 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004332 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.012073 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005047 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004401 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.006501 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004401 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.003893 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.005640 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004369 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003893 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003085 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003335 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003399 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003198 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003399 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.004681 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003579 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.003631 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.005734 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004410 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.004350 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003220 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004471 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.005842 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.004332 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.012073 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005047 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006501 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004401 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004401 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005640 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004369 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003893 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.003893 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003085 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003335 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003198 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003399 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003399 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.003578 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.004409 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003220 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005811 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.004689 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005112 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003018 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003827 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008159 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005688 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003041 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004881 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005112 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005257 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.009308 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.012273 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.006162 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005257 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.008160 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.006162 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.009308 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003018 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9169 % Double Excitation Contribution (+/-): 0.3495 % / 0.7336 % ||T1||/||T2|| : 9.5565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700205 | | 7 2 | 1 1 | 4 | | 0.700217 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.006614 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.006613 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005011 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.010689 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.005010 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.010688 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005872 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005872 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.004734 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.008733 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.004734 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.008732 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.005120 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.005120 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.006720 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.006721 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.009971 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.008639 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.009971 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.008638 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012472 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012472 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.019616 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.020326 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.019616 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.020326 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007274 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007697 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.012464 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.010385 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.012573 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007697 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007273 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.010385 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.012464 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006113 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006112 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.008973 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.011085 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.008973 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.011085 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006289 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005495 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006897 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.010388 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.008333 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.009086 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.009691 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.008038 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009181 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.017004 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.019914 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009180 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.009692 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.019915 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.016099 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.017003 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005495 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006897 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005966 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006289 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.009086 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.010387 | | 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005266 | | 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.005439 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.005075 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.005713 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004522 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.012327 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005802 | | 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005266 | | 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.005439 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005074 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.005714 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004522 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.012326 | | 5 1 3 2 | 2 4 1 1 | 9 10 | (+) 1213 | 0.004432 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005802 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.007013 | | 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.008156 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | -0.004554 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | 0.006386 | | 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.006786 | | 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | -0.009766 | | 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | -0.007613 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.012573 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.006785 | | 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.008155 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | -0.004554 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | 0.006386 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | -0.009766 | | 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.007013 | | 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | -0.007613 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.008037 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005966 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.008334 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.016102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.004163 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -198.5061767778152557 Iter. 1: Coupled cluster CCSD energy : -198.5104250492885853 Iter. 2: Coupled cluster CCSD energy : -198.5137994462960478 Iter. 3: Coupled cluster CCSD energy : -198.5138279472322438 Iter. 4: Coupled cluster CCSD energy : -198.5138594682957773 Iter. 5: Coupled cluster CCSD energy : -198.5138614173694691 Iter. 6: Coupled cluster CCSD energy : -198.5138607549467906 Iter. 7: Coupled cluster CCSD energy : -198.5138607047012442 Iter. 8: Coupled cluster CCSD energy : -198.5138606927769729 Iter. 9: Coupled cluster CCSD energy : -198.5138606905539689 CCSD energy converged to within 0.10D-07 is -198.513860690554 Final 2-norm of the CC vector function: 1.09444162D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.1530809991 Total RSTAR energy: -198.5061767778 Total CCSD energy: -198.5138606906 +--------------------------------------------+ ! 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: 2617 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 1.4241459373 38.7529822699 2 1.4995973266 40.8061190133 3 1.5963676321 43.4393729775 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.089714753292611 @@ 1 2 -197.014263363991716 @@ 1 3 -196.917493058449253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9685 % Double Excitation Contribution : 2.0315 % ||T1||/||T2|| : 6.9444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.692899 | | 7 7 | 1 1 | 34 | | 0.692899 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.034422 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.034422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4988 % Double Excitation Contribution : 7.5012 % ||T1||/||T2|| : 3.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.761302 | | 6 6 | 1 1 | 32 | | 0.383107 | | 7 7 | 1 1 | 34 | | 0.383107 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.120668 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.080715 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.120668 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.080715 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.066178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192353 Printed all double excitations greater than 0.054777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5441 % Double Excitation Contribution : 4.4559 % ||T1||/||T2|| : 4.6306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.222965 | | 2 2 | 1 1 | 16 | | -0.233130 | | 3 3 | 1 1 | 18 | | -0.233130 | | 5 5 | 1 2 | 26 | | 0.520037 | | 6 6 | 1 1 | 32 | | -0.502755 | | 7 7 | 1 1 | 34 | | -0.502755 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.071753 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.071753 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.043013 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.043717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195493 Printed all double excitations greater than 0.042218 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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 1.2955638060 35.2540844948 2 1.3718240783 37.3292320640 3 1.4902285079 40.5511804900 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.218296884508106 @@ 1 2 -197.142036612219698 @@ 1 3 -197.023632182622293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6551 % Double Excitation Contribution (+/-): 0.1372 % / 0.2077 % ||T1||/||T2|| : 16.9993 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 | 16 | | -0.205698 | | 3 3 | 1 1 | 18 | | -0.205698 | | 5 5 | 1 2 | 26 | | -0.277215 | | 6 6 | 1 1 | 32 | | 0.635799 | | 7 7 | 1 1 | 34 | | 0.635799 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.013833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199655 Printed all double excitations greater than 0.011745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5172 % Double Excitation Contribution (+/-): 0.1156 % / 0.3672 % ||T1||/||T2|| : 14.3574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.686125 | | 7 7 | 1 1 | 34 | | -0.686125 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.019049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0144 % Double Excitation Contribution (+/-): 0.1905 % / 0.7952 % ||T1||/||T2|| : 10.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.277949 | | 5 5 | 1 2 | 26 | | 0.892895 | | 6 6 | 1 1 | 32 | | 0.213236 | | 7 7 | 1 1 | 34 | | 0.213236 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.026883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019856 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.7648035961 20.8113644982 2 1.3139406662 35.7541442958 3 1.7274399234 47.0060314560 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.749057094471169 @@ 2 2 -197.199920024400029 @@ 2 3 -196.786420767126941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7562 % Double Excitation Contribution : 2.2438 % ||T1||/||T2|| : 6.6005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.975178 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.030226 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.046962 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.032056 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.036107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8734 % Double Excitation Contribution : 3.1266 % ||T1||/||T2|| : 5.5663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.966562 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.043210 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.035992 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.065932 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.048327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8050 % Double Excitation Contribution : 2.1950 % ||T1||/||T2|| : 6.6752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.976518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.032472 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.033748 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.053010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029631 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.7035532558 19.1446579552 2 1.2691463372 34.5352285998 3 1.6945601834 46.1113282168 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.810307434773222 @@ 2 2 -197.244714353370512 @@ 2 3 -196.819300507175939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3266 % Double Excitation Contribution (+/-): 0.1677 % / 0.5057 % ||T1||/||T2|| : 12.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.972801 | | 5 6 | 2 1 | 18 | | -0.202376 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.021433 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.020649 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0525 % Double Excitation Contribution (+/-): 0.2100 % / 0.7375 % ||T1||/||T2|| : 10.2247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.967030 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.020667 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.026246 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.020308 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.020343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3871 % Double Excitation Contribution (+/-): 0.1326 % / 0.4803 % ||T1||/||T2|| : 12.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.962696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.016492 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015657 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.7648035961 20.8113644982 2 1.3139406662 35.7541442958 3 1.7274399234 47.0060314560 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.749057094471169 @@ 3 2 -197.199920024400029 @@ 3 3 -196.786420767126970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7562 % Double Excitation Contribution : 2.2438 % ||T1||/||T2|| : 6.6005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.975178 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.032056 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.046962 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.030226 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.036107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8734 % Double Excitation Contribution : 3.1266 % ||T1||/||T2|| : 5.5663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.966562 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.048327 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.035992 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.065932 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.043210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8050 % Double Excitation Contribution : 2.1950 % ||T1||/||T2|| : 6.6752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.976518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.032472 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.033748 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.053010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029631 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.7035532558 19.1446579552 2 1.2691463372 34.5352285998 3 1.6945601834 46.1113282168 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.810307434773222 @@ 3 2 -197.244714353370512 @@ 3 3 -196.819300507175939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3266 % Double Excitation Contribution (+/-): 0.1677 % / 0.5057 % ||T1||/||T2|| : 12.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.972801 | | 5 7 | 2 1 | 19 | | -0.202376 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.021433 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018717 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.020649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0525 % Double Excitation Contribution (+/-): 0.2100 % / 0.7375 % ||T1||/||T2|| : 10.2247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.967030 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.026246 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.020667 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.020308 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.020343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3871 % Double Excitation Contribution (+/-): 0.1326 % / 0.4803 % ||T1||/||T2|| : 12.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.962696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.016492 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015657 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 1.4142388784 38.4833974853 2 1.4241462271 38.7529901557 3 1.6987580602 46.2255582548 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.099621812135581 @@ 4 2 -197.089714463493749 @@ 4 3 -196.815102630392460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.4834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2705 % Double Excitation Contribution : 1.7295 % ||T1||/||T2|| : 7.5379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.690753 | | 7 6 | 1 1 | 10 | | -0.690753 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011255 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005615 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005729 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009893 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009893 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005556 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005556 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006592 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006592 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011255 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009893 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009893 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012665 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011676 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011676 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005615 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005729 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005556 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005556 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006592 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006592 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011676 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012665 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011676 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007501 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007501 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007686 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007501 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007501 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007686 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007686 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007686 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006230 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006230 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006776 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006776 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007687 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009581 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012356 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013901 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006230 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006458 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.017907 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007687 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.009581 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012356 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013480 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.023640 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006230 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.023640 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013480 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007687 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.017907 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.023640 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.023640 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013901 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006458 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007687 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005291 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005291 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.006062 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007402 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007090 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007090 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006843 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006739 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006739 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006062 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007402 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007090 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006739 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006843 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007090 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006739 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007642 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007642 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007642 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007642 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010268 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012710 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.008106 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022007 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.012653 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013709 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.017295 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012710 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011110 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006883 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013709 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010268 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021029 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012427 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.012653 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013709 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021029 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008106 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011110 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006883 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013709 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012427 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.017295 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022007 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008384 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006379 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008096 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008384 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.008324 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007528 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.014441 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.016610 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.008324 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009446 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.014441 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.016610 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008096 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006379 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009446 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.008324 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.007528 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.008324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.005260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5821 % Double Excitation Contribution : 2.4179 % ||T1||/||T2|| : 6.3529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.691531 | | 7 6 | 1 1 | 10 | | 0.691531 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.053726 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.034355 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.034355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9164 % Double Excitation Contribution : 99.0836 % ||T1||/||T2|| : 0.0962 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 | 6 | | -0.043874 | | 3 2 | 1 1 | 4 | | -0.043874 | | 6 7 | 1 1 | 12 | | 0.051024 | | 7 6 | 1 1 | 10 | | 0.051024 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.893128 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.270275 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.270275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.019146 Printed all double excitations greater than 0.199081 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 1.3718230696 37.3292046157 2 1.4121058880 38.4253558637 3 1.6573625615 45.0991294365 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.142037620925493 @@ 4 2 -197.101754802546196 @@ 4 3 -196.856498129042734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5172 % Double Excitation Contribution (+/-): 0.1156 % / 0.3672 % ||T1||/||T2|| : 14.3571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.686126 | | 7 6 | 1 1 | 10 | | 0.686126 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005429 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003329 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | -0.003313 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003890 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002832 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002883 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003229 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006566 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002818 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004944 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004847 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004449 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002794 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002790 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003327 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005429 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004847 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004449 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004944 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006421 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003913 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003949 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005759 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003329 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | 0.003313 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003890 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002832 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.002883 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003229 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006566 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002818 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002794 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003327 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002790 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005759 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006421 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003913 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003949 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003679 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003679 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003793 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004005 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003793 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004388 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004022 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003747 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004022 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003747 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004388 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003269 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004880 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002860 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006348 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007009 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003087 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003061 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003354 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008956 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005593 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003810 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003269 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004880 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002860 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006348 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007887 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006034 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011682 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003087 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007372 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007887 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006034 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008956 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005593 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007372 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011682 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007009 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003061 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003354 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003810 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003495 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003596 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003493 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003369 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003495 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003596 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003493 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003369 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003739 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003237 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003739 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004744 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006238 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005268 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003617 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009518 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010519 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003095 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006043 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004185 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007407 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006238 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003178 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005183 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003339 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006765 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004744 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010754 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006149 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003095 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006043 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006765 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010754 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005268 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003617 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003178 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005183 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003339 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004185 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006149 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007407 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009518 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010519 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003657 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003285 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003657 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004235 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.002795 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.006647 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006783 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004371 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002876 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004197 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.006647 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006783 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003285 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004235 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004197 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.002795 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004371 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.002779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2414 % Double Excitation Contribution (+/-): 0.1374 % / 0.6211 % ||T1||/||T2|| : 11.4379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.694073 | | 7 6 | 1 1 | 10 | | 0.694073 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.031253 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.018678 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.018678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9715 % Double Excitation Contribution (+/-): 0.4963 % / 95.5322 % ||T1||/||T2|| : 0.2034 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 | 6 | | 0.073100 | | 3 2 | 1 1 | 4 | | -0.073100 | | 6 7 | 1 1 | 12 | | -0.119616 | | 7 6 | 1 1 | 10 | | 0.119616 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.881506 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.264761 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.264761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.039857 Printed all double excitations greater than 0.195988 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2105801312 32.9415610662 2 1.2707123994 34.5778433203 3 1.3237181588 36.0202034045 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.303280559384007 @@ 5 2 -197.243148291159542 @@ 5 3 -197.190142531766924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1479 % Double Excitation Contribution : 1.8521 % ||T1||/||T2|| : 7.2796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.698569 | | 3 7 | 1 1 | 35 | | -0.698569 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042702 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.042702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6406 % Double Excitation Contribution : 2.3594 % ||T1||/||T2|| : 6.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.332086 | | 3 7 | 1 1 | 35 | | 0.332086 | | 5 1 | 1 3 | 13 | | 0.852633 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.032687 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.062648 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.040408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5716 % Double Excitation Contribution : 2.4284 % ||T1||/||T2|| : 6.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.604978 | | 3 7 | 1 1 | 35 | | 0.604978 | | 5 1 | 1 3 | 13 | | -0.453065 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.034137 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038663 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.038663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031167 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1140086454 30.3137172624 2 1.1694922130 31.8235019397 3 1.2034898465 32.7486246052 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.399852045182286 @@ 5 2 -197.344368477508169 @@ 5 3 -197.310370844080524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5533 % Double Excitation Contribution (+/-): 0.1366 % / 0.3101 % ||T1||/||T2|| : 14.9290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.685132 | | 3 7 | 1 1 | 35 | | 0.685132 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.014579 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4546 % Double Excitation Contribution (+/-): 0.1399 % / 0.4055 % ||T1||/||T2|| : 13.5032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.700480 | | 3 7 | 1 1 | 35 | | 0.700480 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.014935 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015760 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.014935 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2978 % Double Excitation Contribution (+/-): 0.1905 % / 0.5117 % ||T1||/||T2|| : 11.8912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.960807 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016957 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.017513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016760 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1833338703 32.2001525940 2 1.3332398374 36.2793014605 3 1.4119766064 38.4218379326 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.330526820232251 @@ 6 2 -197.180620853118171 @@ 6 3 -197.101884084140721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2160 % Double Excitation Contribution : 2.7840 % ||T1||/||T2|| : 5.9093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.961978 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.042799 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.045529 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.049271 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.034065 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3810 % Double Excitation Contribution : 3.6190 % ||T1||/||T2|| : 5.1606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.934203 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.048275 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.058845 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.067361 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.047766 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.050452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2504 % Double Excitation Contribution : 2.7496 % ||T1||/||T2|| : 5.9472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.960795 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.046913 | | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035121 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.038826 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.041651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033164 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1736747392 31.9373142672 2 1.2730571449 34.6416470909 3 1.3707623811 37.3003418116 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.340185951307802 @@ 6 2 -197.240803545662061 @@ 6 3 -197.143098309493467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3071 % Double Excitation Contribution (+/-): 0.1390 % / 0.5539 % ||T1||/||T2|| : 11.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.956664 | | 5 2 | 1 1 | 7 | | 0.276253 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.016826 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.020978 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.017372 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0117 % Double Excitation Contribution (+/-): 0.2233 % / 0.7649 % ||T1||/||T2|| : 10.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.248862 | | 1 6 | 2 1 | 19 | | 0.345032 | | 5 2 | 1 1 | 7 | | 0.873356 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.026710 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.036081 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1512 % Double Excitation Contribution (+/-): 0.2210 % / 0.6279 % ||T1||/||T2|| : 10.8078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.919167 | | 5 2 | 1 1 | 7 | | -0.284945 | | 5 2 | 2 1 | 8 | | 0.203971 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.026541 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.021489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018426 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1833338703 32.2001525940 2 1.3332398374 36.2793014605 3 1.4119766064 38.4218379326 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.330526820232251 @@ 7 2 -197.180620853118171 @@ 7 3 -197.101884084140721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2160 % Double Excitation Contribution : 2.7840 % ||T1||/||T2|| : 5.9093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.961978 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.045529 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.042799 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033811 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.034065 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.049271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3810 % Double Excitation Contribution : 3.6190 % ||T1||/||T2|| : 5.1606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.934203 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.048275 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.058845 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.067361 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.047766 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.050452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2504 % Double Excitation Contribution : 2.7496 % ||T1||/||T2|| : 5.9472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.960795 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.046913 | | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035121 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.038826 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.041651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033164 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1736747392 31.9373142672 2 1.2730571449 34.6416470909 3 1.3707623811 37.3003418116 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.340185951307802 @@ 7 2 -197.240803545662061 @@ 7 3 -197.143098309493467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3071 % Double Excitation Contribution (+/-): 0.1390 % / 0.5539 % ||T1||/||T2|| : 11.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.956664 | | 5 3 | 1 1 | 8 | | 0.276253 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.016826 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017511 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.017372 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.020978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0117 % Double Excitation Contribution (+/-): 0.2233 % / 0.7649 % ||T1||/||T2|| : 10.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.248862 | | 1 7 | 2 1 | 20 | | 0.345032 | | 5 3 | 1 1 | 8 | | 0.873356 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.026710 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.036081 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1512 % Double Excitation Contribution (+/-): 0.2210 % / 0.6279 % ||T1||/||T2|| : 10.8078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.919167 | | 5 3 | 1 1 | 8 | | -0.284945 | | 5 3 | 2 1 | 9 | | 0.203971 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.026541 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.021489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018426 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2068309414 32.8395404232 2 1.2105801312 32.9415610673 3 2.0006365879 54.4400908575 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.307029749142913 @@ 8 2 -197.303280559342539 @@ 8 3 -196.513224102667778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2281 % Double Excitation Contribution : 1.7719 % ||T1||/||T2|| : 7.4457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.698329 | | 3 6 | 1 1 | 10 | | 0.698329 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014208 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.014208 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.008672 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.008672 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012307 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.012307 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008809 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008809 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007536 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.007536 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.008800 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.008800 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.011941 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.011941 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.023707 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.023707 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.016287 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.016287 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016612 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.012772 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.005326 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.006795 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.012772 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016612 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.006795 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.005326 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013322 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013322 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006064 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006064 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013632 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.011127 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008167 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009769 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.006852 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.019584 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.021717 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.007831 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.006852 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.011330 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.021717 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.019584 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.007831 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.011330 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011127 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.013632 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009769 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.008167 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006553 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.008144 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | 0.005735 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | 0.006495 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.011303 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.009790 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.005920 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.009790 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.011543 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.010893 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.011543 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007433 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007846 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007239 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007437 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006496 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.007437 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.006496 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.007254 | | 5 5 2 7 | 3 1 1 1 | 9 18 | 868 | 0.005379 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007759 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008210 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007759 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008749 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.007653 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.005826 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.007501 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.005839 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008749 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | -0.006255 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.006595 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | 0.006255 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.006595 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | 0.006553 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.008144 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.006495 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.005735 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011303 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005920 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009790 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009790 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010893 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011543 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.011543 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.007433 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.007437 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.006496 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.007846 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.007239 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.007437 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.006496 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | 0.007254 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008210 | | 5 5 3 6 | 1 3 1 1 | 8 19 | 1419 | -0.005379 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007759 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007759 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006255 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.007653 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | -0.007501 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | -0.006255 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.005826 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.005839 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006595 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008749 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.008749 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.006595 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.011824 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008038 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.006852 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.006737 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006102 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015345 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007831 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.011824 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017477 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.022725 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006852 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016385 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.017477 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.015345 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016385 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.022725 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008038 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.006737 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.006102 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.007831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.005324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1479 % Double Excitation Contribution : 1.8521 % ||T1||/||T2|| : 7.2796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.698569 | | 3 6 | 1 1 | 10 | | 0.698569 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014164 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.014164 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.008942 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.008942 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012214 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012214 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009106 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009106 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007593 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007593 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.008926 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.008926 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.012142 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.012142 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.023915 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.023915 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.016763 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.016763 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017224 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013119 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.006965 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013119 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017224 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.006965 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013892 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013892 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006163 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006163 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013734 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010877 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008378 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010737 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.020655 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.026465 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.005536 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.026465 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.020655 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.005536 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010877 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.013734 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010737 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008378 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006692 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.005757 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006299 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011105 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009684 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005531 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009589 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008494 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010427 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011373 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007260 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008140 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007063 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007401 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006399 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.005559 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007537 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007190 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007434 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008632 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.013192 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.009947 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.012621 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.010081 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006061 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006490 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.006692 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.005757 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006299 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011105 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005531 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009589 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009684 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010427 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011373 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008494 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007260 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.008140 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007063 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007401 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006399 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.005559 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007190 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007434 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007537 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006061 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.013192 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.012621 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.009947 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.010081 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006490 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008632 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.011997 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.007784 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006806 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.006926 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006141 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.020785 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007750 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.011997 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017499 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023346 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006806 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.014944 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017499 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.020785 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.014944 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.023346 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007784 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006926 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006141 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.005444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 54.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3387 % Double Excitation Contribution : 5.6613 % ||T1||/||T2|| : 4.0821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.685365 | | 7 2 | 1 1 | 4 | | 0.685345 | +-----------------------------------------------------------------------------+ | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.056049 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.056047 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.081621 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.081621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.194256 Printed all double excitations greater than 0.047587 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1694918451 31.8234919265 2 1.2071957477 32.8494673085 3 1.9768053458 53.7916097719 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.344368845488816 @@ 8 2 -197.306664942810329 @@ 8 3 -196.537055344789763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4545 % Double Excitation Contribution (+/-): 0.1399 % / 0.4055 % ||T1||/||T2|| : 13.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.700481 | | 3 6 | 1 1 | 10 | | 0.700481 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.006983 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.006983 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003429 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004007 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003429 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004007 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006016 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006016 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003351 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004170 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003351 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004170 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003750 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003750 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004292 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004292 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004432 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.005699 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.004432 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.005699 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.011773 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.011773 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007181 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007457 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007181 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007457 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008100 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.005991 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003507 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003513 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003786 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.005991 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008100 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003513 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006690 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006690 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003361 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003361 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006713 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004996 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005442 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003605 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.003855 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004672 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006579 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010130 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006756 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004652 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010130 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006579 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004652 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.009865 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006756 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004996 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005442 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005155 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006713 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004672 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003605 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003752 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003405 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.005979 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.003808 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003826 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010726 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.003020 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005502 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004907 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005611 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004633 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003043 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005733 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.007744 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004488 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003284 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004123 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003647 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003600 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003730 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003293 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003560 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003651 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004025 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003919 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003022 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003708 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003574 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005210 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004359 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003083 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003298 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003752 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003405 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.005979 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003826 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010726 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003808 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003020 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005502 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005611 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004633 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004907 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007744 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004488 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003284 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004123 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003043 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005733 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003647 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003730 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003293 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003600 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003560 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004025 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003919 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003651 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003022 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003708 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003574 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003083 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004359 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003298 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.003786 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003507 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006198 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003989 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003430 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003555 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003161 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007921 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005155 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003911 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003855 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006198 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005240 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012233 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003430 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.009865 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007876 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005240 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007921 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.007876 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012233 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003989 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003555 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003161 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3668 % Double Excitation Contribution (+/-): 0.1691 % / 0.4641 % ||T1||/||T2|| : 12.5274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.702287 | | 3 6 | 1 1 | 10 | | 0.702287 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007085 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.007085 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003717 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004333 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.003717 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004333 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006086 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006086 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003582 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004489 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003582 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004489 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003833 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003833 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004479 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.004479 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004490 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006008 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.004490 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.006008 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012050 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012050 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007660 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008039 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007660 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008039 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008493 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006229 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003453 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003726 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003973 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006229 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008493 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003726 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007048 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007048 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003667 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003667 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006860 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005390 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005404 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003865 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004656 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005308 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003460 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007139 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.003266 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.012661 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003936 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007370 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003460 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.012661 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007139 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003936 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010748 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007370 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005390 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005404 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005307 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006860 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005308 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003865 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003705 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003437 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006211 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.003214 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003821 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010916 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003247 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005700 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004879 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005712 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004879 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004322 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.008440 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004732 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003632 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004322 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003686 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003711 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003827 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003856 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003827 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.007571 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.006868 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.005686 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004980 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.008285 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.006858 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006232 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.005325 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.003705 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.003437 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.006211 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003821 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010916 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003214 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003247 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005700 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005712 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004879 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004879 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008440 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004732 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003632 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004322 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004322 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003686 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003711 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003856 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003827 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003827 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.006868 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.006858 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004980 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.005325 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003973 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003453 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006276 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003898 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003460 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003607 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003186 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003266 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010632 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005307 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003936 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004656 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006276 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005109 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012708 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003460 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010748 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007129 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005109 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010632 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007129 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012708 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003898 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003607 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | 0.003186 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4054 % Double Excitation Contribution (+/-): 0.3018 % / 1.2928 % ||T1||/||T2|| : 7.8556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698151 | | 7 2 | 1 1 | 4 | | 0.698152 | +-----------------------------------------------------------------------------+ | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.028729 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.028729 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.032700 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.032700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025256 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -198.5138606905539689 Iter. 1: Coupled cluster CC3 energy : -198.5176344709008731 Iter. 2: Coupled cluster CC3 energy : -198.5175325822968091 Iter. 3: Coupled cluster CC3 energy : -198.5175752097188138 Iter. 4: Coupled cluster CC3 energy : -198.5175769912100634 Iter. 5: Coupled cluster CC3 energy : -198.5175760442198793 Iter. 6: Coupled cluster CC3 energy : -198.5175760857451905 Iter. 7: Coupled cluster CC3 energy : -198.5175760887412650 CC3 energy converged to within 0.10D-07 is -198.517576088741 Final 2-norm of the CC vector function: 6.06663599D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.1530809991 Total RSTAR energy: -198.5138606906 Total CC3 energy: -198.5175760887 +--------------------------------------------+ ! 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: 2617 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= 1.596368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4236776913 38.7402406497 2 1.4822686393 40.3345814467 3 1.5547408764 42.3066513334 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.093898397421611 @@ 1 2 -197.035307449428501 @@ 1 3 -196.962835212387063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7927 % Double Excitation Contribution : 3.2073 % ||T1||/||T2|| : 5.4936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.688170 | | 7 7 | 1 1 | 34 | | 0.688170 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.062890 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.056073 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.062890 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.056073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196767 Printed all double excitations greater than 0.035818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0262 % Double Excitation Contribution : 20.9738 % ||T1||/||T2|| : 1.9411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.727123 | | 6 6 | 1 1 | 32 | | 0.334812 | | 7 7 | 1 1 | 34 | | 0.334812 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.252022 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.147482 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.252022 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.147482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.177793 Printed all double excitations greater than 0.091594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8615 % Double Excitation Contribution : 96.1385 % ||T1||/||T2|| : 0.2004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.133122 | | 7 7 | 1 1 | 34 | | 0.133122 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.598335 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.314915 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.598335 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.314915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.039301 Printed all double excitations greater than 0.196101 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= 1.554741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.423690 38.740584 2 1.482562 40.342572 3 1.555976 42.340271 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= 1.555976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.423690 38.740583 2 1.482558 40.342462 3 1.555945 42.339421 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.961630946576037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8164 % Double Excitation Contribution : 3.1836 % ||T1||/||T2|| : 5.5146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.688255 | | 7 7 | 1 1 | 34 | | 0.688255 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.062271 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.055772 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.062271 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.055772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2644 % Double Excitation Contribution : 20.7356 % ||T1||/||T2|| : 1.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.727860 | | 6 6 | 1 1 | 32 | | 0.335633 | | 7 7 | 1 1 | 34 | | 0.335633 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.250174 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.146712 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.250174 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.146712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.178061 Printed all double excitations greater than 0.091073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8074 % Double Excitation Contribution : 96.1926 % ||T1||/||T2|| : 0.1989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.132126 | | 7 7 | 1 1 | 34 | | 0.132126 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.598173 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.315561 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.598173 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.315561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.039025 Printed all double excitations greater than 0.196156 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= 1.482558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.423708 38.741067 2 1.483050 40.355842 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= 1.483050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.423708 38.741070 2 1.483048 40.355801 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.034527635130218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8565 % Double Excitation Contribution : 3.1435 % ||T1||/||T2|| : 5.5508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.688407 | | 7 7 | 1 1 | 34 | | 0.688407 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.061213 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.055248 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.061213 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.055248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.035460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6597 % Double Excitation Contribution : 20.3403 % ||T1||/||T2|| : 1.9790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.729066 | | 6 6 | 1 1 | 32 | | 0.337009 | | 7 7 | 1 1 | 34 | | 0.337009 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.247079 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.145419 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.247079 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.145419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.178505 Printed all double excitations greater than 0.090200 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.423708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.423723 38.741474 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.093853055636913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8868 % Double Excitation Contribution : 3.1132 % ||T1||/||T2|| : 5.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.688517 | | 7 7 | 1 1 | 34 | | 0.688517 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.060411 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.054846 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.060411 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.054846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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= 1.490229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2968921824 35.2902314541 2 1.3726081462 37.3505676351 3 1.4937183693 40.6461444490 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.220683906345641 @@ 1 2 -197.144967942571839 @@ 1 3 -197.023857719421756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6317 % Double Excitation Contribution (+/-): 0.1458 % / 0.2225 % ||T1||/||T2|| : 16.4466 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 | 16 | | -0.208286 | | 3 3 | 1 1 | 18 | | -0.208286 | | 5 5 | 1 2 | 26 | | -0.273386 | | 6 6 | 1 1 | 32 | | 0.635789 | | 7 7 | 1 1 | 34 | | 0.635789 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4829 % Double Excitation Contribution (+/-): 0.1253 % / 0.3918 % ||T1||/||T2|| : 13.8706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.685095 | | 7 7 | 1 1 | 34 | | -0.685095 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.019533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9048 % Double Excitation Contribution (+/-): 0.2144 % / 0.8808 % ||T1||/||T2|| : 9.5032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.279202 | | 5 5 | 1 2 | 26 | | 0.892773 | | 6 6 | 1 1 | 32 | | 0.210276 | | 7 7 | 1 1 | 34 | | 0.210276 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.028619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020930 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= 1.493718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.296894 35.290284 2 1.372610 37.350617 3 1.493723 40.646278 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.023852801206658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6317 % Double Excitation Contribution (+/-): 0.1458 % / 0.2225 % ||T1||/||T2|| : 16.4466 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 | 16 | | -0.208286 | | 3 3 | 1 1 | 18 | | -0.208286 | | 5 5 | 1 2 | 26 | | -0.273382 | | 6 6 | 1 1 | 32 | | 0.635789 | | 7 7 | 1 1 | 34 | | 0.635789 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4829 % Double Excitation Contribution (+/-): 0.1253 % / 0.3918 % ||T1||/||T2|| : 13.8706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.685095 | | 7 7 | 1 1 | 34 | | -0.685095 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.019533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9048 % Double Excitation Contribution (+/-): 0.2144 % / 0.8808 % ||T1||/||T2|| : 9.5032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.279202 | | 5 5 | 1 2 | 26 | | 0.892774 | | 6 6 | 1 1 | 32 | | 0.210274 | | 7 7 | 1 1 | 34 | | 0.210274 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.028619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020930 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= 1.372610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.296853 35.289174 2 1.372584 37.349909 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.144992160397834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6322 % Double Excitation Contribution (+/-): 0.1456 % / 0.2222 % ||T1||/||T2|| : 16.4591 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 | 16 | | -0.208250 | | 3 3 | 1 1 | 18 | | -0.208250 | | 5 5 | 1 2 | 26 | | -0.273408 | | 6 6 | 1 1 | 32 | | 0.635798 | | 7 7 | 1 1 | 34 | | 0.635798 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4837 % Double Excitation Contribution (+/-): 0.1251 % / 0.3912 % ||T1||/||T2|| : 13.8815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.685109 | | 7 7 | 1 1 | 34 | | -0.685109 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.019517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014370 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.296853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.296831 35.288556 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.220745496391316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6326 % Double Excitation Contribution (+/-): 0.1454 % / 0.2220 % ||T1||/||T2|| : 16.4684 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 | 16 | | -0.208222 | | 3 3 | 1 1 | 18 | | -0.208222 | | 5 5 | 1 2 | 26 | | -0.273441 | | 6 6 | 1 1 | 32 | | 0.635801 | | 7 7 | 1 1 | 34 | | 0.635801 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012122 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.727440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7686834349 20.9169402820 2 1.3136932416 35.7474115310 3 1.7275487229 47.0089920390 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.748892653875146 @@ 2 2 -197.203882847150169 @@ 2 3 -196.790027365886260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5278 % Double Excitation Contribution : 2.4722 % ||T1||/||T2|| : 6.2810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.973112 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.031927 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.051511 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.034202 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3958 % Double Excitation Contribution : 3.6042 % ||T1||/||T2|| : 5.1716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.962545 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049754 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.039960 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.074382 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.055180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6049 % Double Excitation Contribution : 2.3951 % ||T1||/||T2|| : 6.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.975512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033817 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.034841 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030952 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= 1.727549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768684 20.916944 2 1.313693 35.747412 3 1.727549 47.008993 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.790027338047679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5278 % Double Excitation Contribution : 2.4722 % ||T1||/||T2|| : 6.2810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.973112 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.031927 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.051511 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.034202 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3958 % Double Excitation Contribution : 3.6042 % ||T1||/||T2|| : 5.1716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.962545 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049754 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.039960 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.074382 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.055180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6049 % Double Excitation Contribution : 2.3951 % ||T1||/||T2|| : 6.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.975512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033817 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.034841 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030952 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= 1.313693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768268 20.905641 2 1.313756 35.749118 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.203820125807312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5478 % Double Excitation Contribution : 2.4522 % ||T1||/||T2|| : 6.3072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.973313 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.031783 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.051112 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.033958 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4380 % Double Excitation Contribution : 3.5620 % ||T1||/||T2|| : 5.2033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.962942 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049113 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.039598 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.073594 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.054509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196406 Printed all double excitations greater than 0.037746 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767851 20.894285 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767851 20.894276 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.749725558554644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5697 % Double Excitation Contribution : 2.4303 % ||T1||/||T2|| : 6.3361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.973525 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.031624 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.050657 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.033701 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031179 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.694560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7073583288 19.2481992593 2 1.2690875109 34.5336278556 3 1.6947223081 46.1157398551 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.810217759932215 @@ 2 2 -197.248488577824503 @@ 2 3 -196.822853780633494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2621 % Double Excitation Contribution (+/-): 0.1833 % / 0.5546 % ||T1||/||T2|| : 11.5985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.971135 | | 5 6 | 2 1 | 18 | | -0.208365 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.023050 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.021841 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9125 % Double Excitation Contribution (+/-): 0.2374 % / 0.8501 % ||T1||/||T2|| : 9.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.963876 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.024182 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.022011 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.021423 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.029891 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.021158 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.021664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3271 % Double Excitation Contribution (+/-): 0.1458 % / 0.5270 % ||T1||/||T2|| : 12.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.962385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017280 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.024100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016406 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= 1.694722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707359 19.248206 2 1.269088 34.533631 3 1.694722 46.115742 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.822853706123169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2621 % Double Excitation Contribution (+/-): 0.1833 % / 0.5546 % ||T1||/||T2|| : 11.5985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.971135 | | 5 6 | 2 1 | 18 | | -0.208366 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.023050 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.021841 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9125 % Double Excitation Contribution (+/-): 0.2374 % / 0.8501 % ||T1||/||T2|| : 9.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.963876 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.024182 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.022011 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.021423 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.029891 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.021158 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.021664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3271 % Double Excitation Contribution (+/-): 0.1458 % / 0.5270 % ||T1||/||T2|| : 12.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.962385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017280 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.024100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016406 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= 1.269088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706962 19.237407 2 1.269108 34.534190 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.248467919276067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2678 % Double Excitation Contribution (+/-): 0.1819 % / 0.5503 % ||T1||/||T2|| : 11.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.971313 | | 5 6 | 2 1 | 18 | | -0.207695 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.022897 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.021738 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9248 % Double Excitation Contribution (+/-): 0.2350 % / 0.8402 % ||T1||/||T2|| : 9.5921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.964218 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.023859 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.021730 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.021133 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.029544 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.021096 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.021582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020738 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706566 19.226633 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706565 19.226622 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.811010718078506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2740 % Double Excitation Contribution (+/-): 0.1805 % / 0.5455 % ||T1||/||T2|| : 11.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.971500 | | 5 6 | 2 1 | 18 | | -0.206998 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.022710 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.021615 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017041 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.727440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7686834349 20.9169402820 2 1.3136932416 35.7474115310 3 1.7275487229 47.0089920390 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.748892653875146 @@ 3 2 -197.203882847150169 @@ 3 3 -196.790027365886260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5278 % Double Excitation Contribution : 2.4722 % ||T1||/||T2|| : 6.2810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.973112 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.034202 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.051511 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.031927 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3958 % Double Excitation Contribution : 3.6042 % ||T1||/||T2|| : 5.1716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.962545 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.055180 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.039960 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.074382 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6049 % Double Excitation Contribution : 2.3951 % ||T1||/||T2|| : 6.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.975512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033817 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.034841 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030952 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= 1.727549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768684 20.916944 2 1.313693 35.747412 3 1.727549 47.008993 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.790027338047707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5278 % Double Excitation Contribution : 2.4722 % ||T1||/||T2|| : 6.2810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.973112 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.034202 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.051511 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.031927 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3958 % Double Excitation Contribution : 3.6042 % ||T1||/||T2|| : 5.1716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.962545 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.055180 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.039960 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.074382 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6049 % Double Excitation Contribution : 2.3951 % ||T1||/||T2|| : 6.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.975512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033817 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.034841 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030952 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= 1.313693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768268 20.905641 2 1.313756 35.749118 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.203820125807312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5478 % Double Excitation Contribution : 2.4522 % ||T1||/||T2|| : 6.3072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.973313 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.033958 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.051112 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.031783 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4380 % Double Excitation Contribution : 3.5620 % ||T1||/||T2|| : 5.2033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.962942 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.054509 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.039598 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.073594 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196406 Printed all double excitations greater than 0.037746 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767851 20.894285 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767851 20.894276 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.749725558554644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5697 % Double Excitation Contribution : 2.4303 % ||T1||/||T2|| : 6.3361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.973525 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.033701 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.050657 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.031624 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031179 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.694560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7073583288 19.2481992593 2 1.2690875109 34.5336278556 3 1.6947223081 46.1157398551 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.810217759932215 @@ 3 2 -197.248488577824503 @@ 3 3 -196.822853780633523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2621 % Double Excitation Contribution (+/-): 0.1833 % / 0.5546 % ||T1||/||T2|| : 11.5985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.971135 | | 5 7 | 2 1 | 19 | | -0.208365 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.023050 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019550 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.021841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9125 % Double Excitation Contribution (+/-): 0.2374 % / 0.8501 % ||T1||/||T2|| : 9.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.963876 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.029891 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.022011 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.024182 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.021423 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.021158 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.021664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3271 % Double Excitation Contribution (+/-): 0.1458 % / 0.5270 % ||T1||/||T2|| : 12.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.962385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017280 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.024100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016406 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= 1.694722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707359 19.248206 2 1.269088 34.533631 3 1.694722 46.115742 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.822853706123169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2621 % Double Excitation Contribution (+/-): 0.1833 % / 0.5546 % ||T1||/||T2|| : 11.5985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.971135 | | 5 7 | 2 1 | 19 | | -0.208366 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.023050 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019550 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.021841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9125 % Double Excitation Contribution (+/-): 0.2374 % / 0.8501 % ||T1||/||T2|| : 9.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.963876 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.029891 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.022011 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.024182 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.021423 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.021158 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.021664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3271 % Double Excitation Contribution (+/-): 0.1458 % / 0.5270 % ||T1||/||T2|| : 12.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.962385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017280 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.024100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016406 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= 1.269088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706962 19.237407 2 1.269108 34.534190 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.248467919276067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2678 % Double Excitation Contribution (+/-): 0.1819 % / 0.5503 % ||T1||/||T2|| : 11.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.971313 | | 5 7 | 2 1 | 19 | | -0.207695 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.022897 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019495 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.021738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9248 % Double Excitation Contribution (+/-): 0.2350 % / 0.8402 % ||T1||/||T2|| : 9.5921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.964218 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.029544 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.021730 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.023859 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.021133 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.021096 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.021582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020738 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706566 19.226633 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706565 19.226622 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.811010718078506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2740 % Double Excitation Contribution (+/-): 0.1805 % / 0.5455 % ||T1||/||T2|| : 11.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.971500 | | 5 7 | 2 1 | 19 | | -0.206998 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.022710 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019434 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.021615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017041 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.698758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4152320184 38.5104221981 2 1.4236470248 38.7394061702 3 1.5515922504 42.2209728628 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.102344070372993 @@ 4 2 -197.093929063978209 @@ 4 3 -196.965983838343817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1485 % Double Excitation Contribution : 1.8515 % ||T1||/||T2|| : 7.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.689550 | | 7 6 | 1 1 | 10 | | -0.689550 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011419 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005815 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005817 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010025 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010025 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005742 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005742 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006666 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006666 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011419 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010025 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010025 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013486 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011824 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011824 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005815 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005817 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005742 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005742 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006666 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006666 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011824 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013486 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011824 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007743 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005518 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007743 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007772 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005518 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007743 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007743 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007772 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007772 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007772 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006359 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006359 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006494 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006494 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007830 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009482 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012715 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014351 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006359 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006475 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018208 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007830 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.009482 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012715 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013644 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024323 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006359 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024323 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013644 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007830 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018208 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024323 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024323 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014351 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006475 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007830 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.006255 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007552 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007205 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007205 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007130 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006855 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006855 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006255 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007552 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007205 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006855 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007130 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007205 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006855 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007880 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007880 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007880 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007880 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010508 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013078 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.008827 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022803 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.013130 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014030 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.018021 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013078 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011396 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006916 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014030 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010508 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021883 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012688 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.013130 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014030 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021883 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008827 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011396 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006916 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014030 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012688 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.018021 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022803 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005802 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008562 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007415 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008803 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008562 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010383 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007723 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.016040 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.017769 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010383 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009716 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.016040 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.017769 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008803 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007415 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009716 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010383 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.007723 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005802 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.005443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6574 % Double Excitation Contribution : 4.3426 % ||T1||/||T2|| : 4.6934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.684116 | | 7 6 | 1 1 | 10 | | 0.684116 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.128394 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.056573 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.056573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3131 % Double Excitation Contribution : 97.6869 % ||T1||/||T2|| : 0.1539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.103169 | | 7 6 | 1 1 | 10 | | 0.103169 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.909701 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.237949 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.237949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.030418 Printed all double excitations greater than 0.197673 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= 1.551592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.415192 38.509341 2 1.423690 38.740585 3 1.556070 42.342812 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= 1.556070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.415194 38.509391 2 1.423690 38.740570 3 1.555938 42.339232 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= 1.555938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.415194 38.509390 2 1.423690 38.740571 3 1.555942 42.339338 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.961634008096752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1523 % Double Excitation Contribution : 1.8477 % ||T1||/||T2|| : 7.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.689578 | | 7 6 | 1 1 | 10 | | -0.689578 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011416 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005811 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005816 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010022 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010022 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005738 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005738 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006665 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006665 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011416 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010022 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010022 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013464 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011821 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011821 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005811 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005816 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005738 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005738 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006665 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006665 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011821 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013464 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011821 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007739 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005506 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007739 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007770 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005506 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007739 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007739 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007770 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007770 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007770 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006357 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006357 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006502 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006502 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007827 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009478 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012700 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014337 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006357 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006475 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018185 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007827 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.009478 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012700 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013625 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024292 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006357 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024292 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013625 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007827 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018185 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024292 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024292 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014337 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006475 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007827 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.006250 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007549 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007203 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007203 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007123 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006853 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006853 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006250 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007549 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007203 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006853 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007123 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007203 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006853 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007875 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007875 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007875 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007875 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010505 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013067 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.008808 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022784 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.013118 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014017 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.017992 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013067 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011392 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006916 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014017 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010505 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021851 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012684 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.013118 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014017 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021851 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008808 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011392 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006916 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014017 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012684 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.017992 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022784 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005784 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008561 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007386 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008784 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008561 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010324 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007721 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.015997 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.017740 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010324 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009712 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.015997 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.017740 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008784 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007386 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009712 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010324 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.007721 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005784 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.005437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8011 % Double Excitation Contribution : 4.1989 % ||T1||/||T2|| : 4.7766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.684638 | | 7 6 | 1 1 | 10 | | 0.684638 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.123897 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.055477 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.055477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1990 % Double Excitation Contribution : 97.8010 % ||T1||/||T2|| : 0.1499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.100412 | | 7 6 | 1 1 | 10 | | 0.100412 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.909167 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.239807 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.239807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.029658 Printed all double excitations greater than 0.197789 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= 1.423690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.415161 38.508483 2 1.423723 38.741461 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.093853560807531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.5085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1555 % Double Excitation Contribution : 1.8445 % ||T1||/||T2|| : 7.2950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.689603 | | 7 6 | 1 1 | 10 | | -0.689603 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011413 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005808 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005815 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010020 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010020 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005736 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005736 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006664 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006664 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011413 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010020 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010020 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013444 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011819 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011819 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005808 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005815 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005736 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005736 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006664 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006664 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011819 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013444 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011819 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007735 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005496 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007735 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007769 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005496 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007735 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007735 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007769 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007769 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007769 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006355 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006355 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006509 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006509 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007825 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009476 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012688 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014324 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006355 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006474 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018168 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007825 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.009476 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012688 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013612 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024265 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006355 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024265 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013612 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007825 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018168 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024265 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024265 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014324 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006474 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007825 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.006246 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007547 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007202 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007202 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007117 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006851 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006851 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006246 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007547 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007202 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006851 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007117 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007202 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006851 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007871 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007871 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007871 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007871 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010501 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013058 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.008794 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022768 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.013109 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014008 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.017969 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013058 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011389 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006916 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014008 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010501 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021825 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012679 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.013109 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014008 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021825 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008794 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011389 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006916 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014008 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012679 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.017969 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022768 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005771 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008560 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007363 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008770 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008560 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010273 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007718 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.015956 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.017719 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010273 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009708 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.015956 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.017719 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008770 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007363 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009708 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010273 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.007718 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005771 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.005432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9153 % Double Excitation Contribution : 4.0847 % ||T1||/||T2|| : 4.8458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.685058 | | 7 6 | 1 1 | 10 | | 0.685058 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.120223 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.054572 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.054572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040421 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.415161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.415157 38.508394 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 -197.102418591622751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1555 % Double Excitation Contribution : 1.8445 % ||T1||/||T2|| : 7.2950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.689603 | | 7 6 | 1 1 | 10 | | -0.689603 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011413 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005808 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005815 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010020 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010020 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005736 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005736 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006664 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006664 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011413 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010020 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010020 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013444 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011819 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011819 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005808 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005815 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005736 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005736 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006664 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006664 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011819 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013444 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011819 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007735 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005496 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007735 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007769 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005496 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007735 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007735 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007769 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007769 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007769 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006355 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006355 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006509 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006509 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007825 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009476 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012688 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014324 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006355 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006474 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018168 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007825 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.009476 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012688 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013612 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024265 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006355 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024265 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013612 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007825 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018168 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024265 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024265 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014324 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006474 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007825 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.006246 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007547 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007202 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007202 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007117 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006851 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006851 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006246 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007547 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007202 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006851 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007117 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007202 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006851 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007871 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007871 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007871 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007871 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010501 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013058 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.008794 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022768 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.013109 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014008 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.017969 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013058 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011389 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006916 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014008 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010501 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021825 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012679 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.013109 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014008 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021825 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008794 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011389 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006916 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014008 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012679 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.017969 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022768 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005771 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008560 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007363 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008770 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008560 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010273 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007718 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.015956 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.017719 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010273 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009708 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.015956 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.017719 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008770 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007363 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009708 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010273 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.007718 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005771 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.005432 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.657363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3726492569 37.3516863145 2 1.4109160390 38.3929784255 3 1.5052126945 40.9589209479 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.144926831860943 @@ 4 2 -197.106660049729868 @@ 4 3 -197.012363394235706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4817 % Double Excitation Contribution (+/-): 0.1256 % / 0.3927 % ||T1||/||T2|| : 13.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.685067 | | 7 6 | 1 1 | 10 | | 0.685067 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005515 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003556 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | -0.003496 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004429 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002924 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002924 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003321 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.007029 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002882 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005007 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005017 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004516 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002895 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003378 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005515 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005017 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004516 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005007 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006913 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004133 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003990 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005826 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003556 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | 0.003496 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004429 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002924 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.002924 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003321 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007029 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002882 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002895 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003378 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005826 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006913 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004133 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003990 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003806 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003806 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003851 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004076 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003851 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004508 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004295 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004112 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004295 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004112 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004508 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003156 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004861 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002896 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006521 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007242 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003147 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003213 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003362 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009118 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005673 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003872 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003156 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004861 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002896 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006521 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008372 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006103 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012043 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003147 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007520 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008372 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006103 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009118 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005673 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007520 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012043 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007242 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003213 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003362 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003872 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003610 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003669 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003545 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003420 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003610 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003669 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003545 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003420 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003866 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003329 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003866 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004850 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006392 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005712 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003931 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009911 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010879 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003221 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006250 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004299 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007716 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006392 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003248 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005308 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003350 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006903 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004850 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011196 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006272 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003221 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006250 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006903 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011196 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005712 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003931 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003248 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005308 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003350 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004299 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006272 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007716 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009911 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010879 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003738 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003609 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003738 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004731 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.007319 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007255 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005362 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002923 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004320 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007319 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.007255 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003609 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004731 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004320 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005362 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2535 % Double Excitation Contribution (+/-): 0.1525 % / 1.5939 % ||T1||/||T2|| : 7.5006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.690063 | | 7 6 | 1 1 | 10 | | 0.690063 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.091143 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.035645 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.035645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2081 % Double Excitation Contribution (+/-): 0.4354 % / 84.3565 % ||T1||/||T2|| : 0.4235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.266030 | | 7 6 | 1 1 | 10 | | 0.266030 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.850216 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.217951 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.217951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.077995 Printed all double excitations greater than 0.184165 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= 1.505213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.372615 37.350744 2 1.411039 38.396321 3 1.510009 41.089435 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= 1.510009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.372617 37.350812 2 1.411037 38.396270 3 1.509863 41.085472 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= 1.509863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.372617 37.350810 2 1.411037 38.396271 3 1.509868 41.085593 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.007708294204548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4828 % Double Excitation Contribution (+/-): 0.1253 % / 0.3919 % ||T1||/||T2|| : 13.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.685087 | | 7 6 | 1 1 | 10 | | 0.685087 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005513 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003549 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | -0.003494 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004417 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002922 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002921 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003321 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.007016 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002881 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005006 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005010 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004514 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002893 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003377 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005513 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005010 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004514 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005006 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006904 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004130 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003989 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005825 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003549 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | 0.003494 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004417 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002922 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.002921 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003321 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007016 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002881 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002893 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003377 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005825 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006904 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004130 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003989 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003804 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003804 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003850 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004075 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003850 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004505 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004288 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004098 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004288 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004098 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004505 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003155 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004858 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002892 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006514 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007237 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003146 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003207 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003362 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009108 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005670 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003871 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003155 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004858 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002892 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006514 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008353 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006093 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012031 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003146 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007511 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008353 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006093 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009108 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005670 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007511 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012031 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007237 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003207 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003362 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003871 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003607 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003667 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003544 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003419 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003607 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003667 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003544 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003419 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003864 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003326 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003864 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004847 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006385 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005703 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003925 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009899 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010868 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003217 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006243 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004293 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007704 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006385 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003246 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005305 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003349 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006897 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004847 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011182 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006269 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003217 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006243 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006897 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011182 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005703 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003925 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003246 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005305 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003349 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004293 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006269 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007704 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009899 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010868 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003735 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003599 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003735 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004719 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.007305 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007241 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005340 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002920 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004315 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007305 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.007241 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003599 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004719 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004315 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005340 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3546 % Double Excitation Contribution (+/-): 0.1520 % / 1.4935 % ||T1||/||T2|| : 7.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.690419 | | 7 6 | 1 1 | 10 | | 0.690419 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.086544 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.034538 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.034538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1878 % Double Excitation Contribution (+/-): 0.4387 % / 85.3734 % ||T1||/||T2|| : 0.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.256583 | | 7 6 | 1 1 | 10 | | 0.256583 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.854267 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.221099 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.221099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.075333 Printed all double excitations greater than 0.185270 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= 1.411037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.372595 37.350208 2 1.411103 38.398056 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.106473451845147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4836 % Double Excitation Contribution (+/-): 0.1251 % / 0.3913 % ||T1||/||T2|| : 13.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.685101 | | 7 6 | 1 1 | 10 | | 0.685101 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005512 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003545 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | -0.003491 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004404 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002921 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002922 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003319 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.007008 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002880 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005005 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005007 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004513 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002892 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003377 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005512 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005007 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004513 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005005 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006895 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004127 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003988 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005824 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003545 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | 0.003491 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004404 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002921 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.002922 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003319 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007008 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002880 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002892 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003377 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005824 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006895 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004127 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003988 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003802 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003802 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003849 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004074 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003849 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004504 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004283 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004089 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004283 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004089 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004504 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003155 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004856 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002889 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006509 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007231 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003145 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003202 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003362 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009100 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005670 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003870 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003155 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004856 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002889 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006509 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008340 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006088 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012020 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003145 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007503 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008340 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006088 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009100 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005670 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007503 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012020 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007231 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003202 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003362 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003870 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003605 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003666 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003543 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003418 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003605 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003666 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003543 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003418 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003862 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003325 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003862 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004846 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006382 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005695 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003920 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009893 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010862 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003215 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006240 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004290 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007695 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006382 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003246 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005305 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003350 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006893 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004846 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011171 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006268 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003215 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006240 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006893 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011171 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005695 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003920 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003246 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005305 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003350 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004290 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006268 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007695 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009893 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010862 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003735 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003593 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003735 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004710 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.007290 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007234 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005318 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002920 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004314 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007290 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.007234 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003593 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004710 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004314 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005318 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.002875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4114 % Double Excitation Contribution (+/-): 0.1517 % / 1.4369 % ||T1||/||T2|| : 7.8708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.690625 | | 7 6 | 1 1 | 10 | | 0.690625 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.083855 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.033883 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.033883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025208 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.372595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.372576 37.349690 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.145000206774938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4836 % Double Excitation Contribution (+/-): 0.1251 % / 0.3913 % ||T1||/||T2|| : 13.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.685101 | | 7 6 | 1 1 | 10 | | 0.685101 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005512 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003545 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | -0.003491 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004404 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002921 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002922 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003319 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.007008 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002880 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005005 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005007 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004513 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002892 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003377 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005512 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005007 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004513 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005005 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006895 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004127 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003988 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005824 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003545 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | 0.003491 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004404 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002921 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.002922 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003319 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007008 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002880 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002892 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003377 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005824 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006895 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004127 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003988 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003802 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003802 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003849 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004074 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003849 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004504 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004283 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004089 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004283 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004089 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004504 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003155 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004856 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002889 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006509 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007231 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003145 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003202 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003362 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009100 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005670 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003870 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003155 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004856 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002889 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006509 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008340 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006088 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012020 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003145 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007503 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008340 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006088 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009100 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005670 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007503 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012020 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007231 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003202 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003362 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003870 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003605 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003666 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003543 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003418 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003605 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003666 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003543 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003418 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003862 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003325 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003862 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004846 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006382 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005695 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003920 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009893 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010862 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003215 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006240 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004290 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007695 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006382 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003246 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005305 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003350 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006893 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004846 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011171 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006268 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003215 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006240 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006893 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011171 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005695 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003920 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003246 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005305 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003350 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004290 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006268 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007695 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009893 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010862 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003735 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003593 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003735 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004710 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.007290 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007234 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005318 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002920 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004314 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007290 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.007234 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003593 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004710 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004314 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005318 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.002875 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.323718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2113829718 32.9634074717 2 1.2737907292 34.6616089343 3 1.3246744219 36.0462246463 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.306193116918479 @@ 5 2 -197.243785359580329 @@ 5 3 -197.192901666881482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9978 % Double Excitation Contribution : 2.0022 % ||T1||/||T2|| : 6.9961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697857 | | 3 7 | 1 1 | 35 | | -0.697857 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.044107 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.044107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4076 % Double Excitation Contribution : 2.5924 % ||T1||/||T2|| : 6.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.337412 | | 3 7 | 1 1 | 35 | | 0.337412 | | 5 1 | 1 3 | 13 | | 0.846237 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.034615 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.065851 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.042438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2855 % Double Excitation Contribution : 2.7145 % ||T1||/||T2|| : 5.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.592457 | | 3 7 | 1 1 | 35 | | 0.592457 | | 5 1 | 1 3 | 13 | | -0.485002 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.038671 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039752 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032951 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.324674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.211383 32.963417 2 1.273792 34.661633 3 1.324675 36.046240 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.192901108512530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9978 % Double Excitation Contribution : 2.0022 % ||T1||/||T2|| : 6.9961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697857 | | 3 7 | 1 1 | 35 | | -0.697857 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.044107 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.044107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4076 % Double Excitation Contribution : 2.5924 % ||T1||/||T2|| : 6.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.337414 | | 3 7 | 1 1 | 35 | | 0.337414 | | 5 1 | 1 3 | 13 | | 0.846235 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.034615 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.065851 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.042438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2855 % Double Excitation Contribution : 2.7145 % ||T1||/||T2|| : 5.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.592454 | | 3 7 | 1 1 | 35 | | 0.592454 | | 5 1 | 1 3 | 13 | | -0.485011 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.038671 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039752 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032951 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.273792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.211375 32.963179 2 1.273756 34.660665 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.243820043134519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9991 % Double Excitation Contribution : 2.0009 % ||T1||/||T2|| : 6.9985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697864 | | 3 7 | 1 1 | 35 | | -0.697864 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.044089 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.044089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4098 % Double Excitation Contribution : 2.5902 % ||T1||/||T2|| : 6.1324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.337414 | | 3 7 | 1 1 | 35 | | 0.337414 | | 5 1 | 1 3 | 13 | | 0.846253 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.034599 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.065824 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.042418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032188 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.211375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.211364 32.962900 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.306211765196196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0010 % Double Excitation Contribution : 1.9990 % ||T1||/||T2|| : 7.0018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697872 | | 3 7 | 1 1 | 35 | | -0.697872 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.044065 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.044065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028277 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.203490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1150538383 30.3421584096 2 1.1702200543 31.8433075066 3 1.2067121638 32.8363083208 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.402522250409220 @@ 5 2 -197.347356034484619 @@ 5 3 -197.310863924910507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5174 % Double Excitation Contribution (+/-): 0.1459 % / 0.3367 % ||T1||/||T2|| : 14.3595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.684827 | | 3 7 | 1 1 | 35 | | 0.684827 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015367 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4105 % Double Excitation Contribution (+/-): 0.1529 % / 0.4366 % ||T1||/||T2|| : 12.9862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.700074 | | 3 7 | 1 1 | 35 | | 0.700074 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015445 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016645 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015445 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2315 % Double Excitation Contribution (+/-): 0.2093 % / 0.5591 % ||T1||/||T2|| : 11.3635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.959656 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018593 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.018266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017532 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.206712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.115056 30.342205 2 1.170222 31.843352 3 1.206716 32.836412 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.310860110875808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5174 % Double Excitation Contribution (+/-): 0.1459 % / 0.3367 % ||T1||/||T2|| : 14.3595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.684827 | | 3 7 | 1 1 | 35 | | 0.684827 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015367 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4105 % Double Excitation Contribution (+/-): 0.1529 % / 0.4366 % ||T1||/||T2|| : 12.9862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.700074 | | 3 7 | 1 1 | 35 | | 0.700074 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015445 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016645 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015445 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2315 % Double Excitation Contribution (+/-): 0.2093 % / 0.5591 % ||T1||/||T2|| : 11.3635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.959656 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018593 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.018266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017532 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.170222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.115036 30.341685 2 1.170203 31.842850 Converged root to diff. 0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.347372840417961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5174 % Double Excitation Contribution (+/-): 0.1459 % / 0.3367 % ||T1||/||T2|| : 14.3595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.684827 | | 3 7 | 1 1 | 35 | | 0.684827 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015367 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4105 % Double Excitation Contribution (+/-): 0.1529 % / 0.4366 % ||T1||/||T2|| : 12.9862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.700074 | | 3 7 | 1 1 | 35 | | 0.700074 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015445 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016645 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015445 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015356 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.115036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.115032 30.341569 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.402543905991820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5179 % Double Excitation Contribution (+/-): 0.1458 % / 0.3363 % ||T1||/||T2|| : 14.3674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.684833 | | 3 7 | 1 1 | 35 | | 0.684833 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015354 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013887 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.411977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1858094791 32.2675173359 2 1.3368842038 36.3784697148 3 1.4132113988 38.4554383424 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.331766609630023 @@ 6 2 -197.180691884904377 @@ 6 3 -197.104364689951666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8860 % Double Excitation Contribution : 3.1140 % ||T1||/||T2|| : 5.5779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.960106 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.045026 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.052231 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.050793 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.035566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7735 % Double Excitation Contribution : 4.2265 % ||T1||/||T2|| : 4.7603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.929987 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.051608 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.043299 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.063348 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.077232 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.055350 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.055279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8292 % Double Excitation Contribution : 3.1708 % ||T1||/||T2|| : 5.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.957973 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.057168 | | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.037336 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.040895 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.040556 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035614 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.413211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185810 32.267541 2 1.336886 36.378506 3 1.413212 38.455456 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.104364043378183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8860 % Double Excitation Contribution : 3.1140 % ||T1||/||T2|| : 5.5779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.960106 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.045026 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.052232 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.050793 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.035566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7735 % Double Excitation Contribution : 4.2265 % ||T1||/||T2|| : 4.7603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.929987 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.051607 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.043299 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.063348 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.077232 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.055350 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.055279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8292 % Double Excitation Contribution : 3.1708 % ||T1||/||T2|| : 5.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.957973 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.057168 | | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.037336 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.040895 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.040556 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035614 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.336886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185766 32.266344 2 1.336825 36.376859 Converged root to diff. 0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.180751090361071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8913 % Double Excitation Contribution : 3.1087 % ||T1||/||T2|| : 5.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.960136 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.044988 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.052132 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.050760 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.035534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7828 % Double Excitation Contribution : 4.2172 % ||T1||/||T2|| : 4.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.930057 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.051564 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.043210 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.063305 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.077064 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.055210 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.055208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.195737 Printed all double excitations greater than 0.041072 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.185766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185685 32.264143 Converged root to diff. 0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.331890609953064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9016 % Double Excitation Contribution : 3.0984 % ||T1||/||T2|| : 5.5924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.960187 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.044920 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.051922 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.050704 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.035477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035205 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.370762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1766374679 32.0179342150 2 1.2762879567 34.7295619531 3 1.3721656403 37.3385264373 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.340938620837363 @@ 6 2 -197.241288132011931 @@ 6 3 -197.145410448462400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2381 % Double Excitation Contribution (+/-): 0.1518 % / 0.6102 % ||T1||/||T2|| : 11.4124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.957027 | | 5 2 | 1 1 | 7 | | 0.273666 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.021908 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.018074 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8489 % Double Excitation Contribution (+/-): 0.2531 % / 0.8981 % ||T1||/||T2|| : 9.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.242674 | | 1 6 | 2 1 | 19 | | 0.346908 | | 5 2 | 1 1 | 7 | | 0.872435 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029019 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.041497 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024134 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.023023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.2460 % / 0.7353 % ||T1||/||T2|| : 10.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.916321 | | 5 2 | 1 1 | 7 | | -0.287294 | | 5 2 | 2 1 | 8 | | 0.209847 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.033256 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.023391 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.020298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019812 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.372166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176639 32.017976 2 1.276290 34.729618 3 1.372167 37.338565 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.145409044801141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2381 % Double Excitation Contribution (+/-): 0.1518 % / 0.6102 % ||T1||/||T2|| : 11.4124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.957027 | | 5 2 | 1 1 | 7 | | 0.273665 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.021908 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.018074 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8489 % Double Excitation Contribution (+/-): 0.2531 % / 0.8981 % ||T1||/||T2|| : 9.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.242671 | | 1 6 | 2 1 | 19 | | 0.346912 | | 5 2 | 1 1 | 7 | | 0.872435 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029019 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.041497 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024134 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.023023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.2460 % / 0.7353 % ||T1||/||T2|| : 10.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.916319 | | 5 2 | 1 1 | 7 | | -0.287298 | | 5 2 | 2 1 | 8 | | 0.209848 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.033256 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.023391 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.020298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019812 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.276290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176578 32.016314 2 1.276223 34.727806 Converged root to diff. 0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.241352664289906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2393 % Double Excitation Contribution (+/-): 0.1515 % / 0.6092 % ||T1||/||T2|| : 11.4219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.957022 | | 5 2 | 1 1 | 7 | | 0.273707 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.017446 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.021888 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.018057 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8520 % Double Excitation Contribution (+/-): 0.2524 % / 0.8956 % ||T1||/||T2|| : 9.2796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.242767 | | 1 6 | 2 1 | 19 | | 0.346874 | | 5 2 | 1 1 | 7 | | 0.872460 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.028988 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.041397 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024070 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021429 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.176578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176520 32.014742 Converged root to diff. 0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.341055917398705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2409 % Double Excitation Contribution (+/-): 0.1512 % / 0.6079 % ||T1||/||T2|| : 11.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.957028 | | 5 2 | 1 1 | 7 | | 0.273718 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.017435 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.021862 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.018036 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017426 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.411977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1858094791 32.2675173359 2 1.3368842038 36.3784697148 3 1.4132113988 38.4554383424 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.331766609630023 @@ 7 2 -197.180691884904377 @@ 7 3 -197.104364689951666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8860 % Double Excitation Contribution : 3.1140 % ||T1||/||T2|| : 5.5779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.960106 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.052231 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.045026 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.035566 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.050793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7735 % Double Excitation Contribution : 4.2265 % ||T1||/||T2|| : 4.7603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.929987 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.051608 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.043299 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.063348 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.077232 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.055350 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.055279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8292 % Double Excitation Contribution : 3.1708 % ||T1||/||T2|| : 5.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.957973 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.057168 | | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.037336 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.040556 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.040895 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035614 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.413211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185810 32.267541 2 1.336886 36.378506 3 1.413212 38.455456 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.104364043378183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8860 % Double Excitation Contribution : 3.1140 % ||T1||/||T2|| : 5.5779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.960106 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.052232 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.045026 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.035566 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.050793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7735 % Double Excitation Contribution : 4.2265 % ||T1||/||T2|| : 4.7603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.929987 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.051607 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.043299 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.063348 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.077232 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.055350 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.055279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8292 % Double Excitation Contribution : 3.1708 % ||T1||/||T2|| : 5.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.957973 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.057168 | | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.037336 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.040556 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.040895 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035614 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.336886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185766 32.266344 2 1.336825 36.376859 Converged root to diff. 0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.180751090361071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8913 % Double Excitation Contribution : 3.1087 % ||T1||/||T2|| : 5.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.960136 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.052132 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.044988 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.035534 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.050760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7828 % Double Excitation Contribution : 4.2172 % ||T1||/||T2|| : 4.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.930057 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.051564 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.043210 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.063305 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.077064 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.055210 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.055208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.195737 Printed all double excitations greater than 0.041072 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.185766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185685 32.264143 Converged root to diff. 0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.331890609953064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9016 % Double Excitation Contribution : 3.0984 % ||T1||/||T2|| : 5.5924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.960187 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.051922 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.044920 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.035477 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.050704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035205 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.370762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1766374679 32.0179342150 2 1.2762879567 34.7295619531 3 1.3721656403 37.3385264373 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.340938620837363 @@ 7 2 -197.241288132011931 @@ 7 3 -197.145410448462400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2381 % Double Excitation Contribution (+/-): 0.1518 % / 0.6102 % ||T1||/||T2|| : 11.4124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.957027 | | 5 3 | 1 1 | 8 | | 0.273666 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018026 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.018074 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.021908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8489 % Double Excitation Contribution (+/-): 0.2531 % / 0.8981 % ||T1||/||T2|| : 9.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.242674 | | 1 7 | 2 1 | 20 | | 0.346908 | | 5 3 | 1 1 | 8 | | 0.872435 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029019 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.041497 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.023023 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.2460 % / 0.7353 % ||T1||/||T2|| : 10.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.916321 | | 5 3 | 1 1 | 8 | | -0.287294 | | 5 3 | 2 1 | 9 | | 0.209847 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.033256 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.023391 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.020298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019812 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.372166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176639 32.017976 2 1.276290 34.729618 3 1.372167 37.338565 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.145409044801141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2381 % Double Excitation Contribution (+/-): 0.1518 % / 0.6102 % ||T1||/||T2|| : 11.4124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.957027 | | 5 3 | 1 1 | 8 | | 0.273665 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018026 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.018074 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.021908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8489 % Double Excitation Contribution (+/-): 0.2531 % / 0.8981 % ||T1||/||T2|| : 9.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.242671 | | 1 7 | 2 1 | 20 | | 0.346912 | | 5 3 | 1 1 | 8 | | 0.872435 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029019 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.041497 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.023023 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.2460 % / 0.7353 % ||T1||/||T2|| : 10.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.916319 | | 5 3 | 1 1 | 8 | | -0.287298 | | 5 3 | 2 1 | 9 | | 0.209848 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.033256 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.023391 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.020298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019812 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.276290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176578 32.016314 2 1.276223 34.727806 Converged root to diff. 0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.241352664289906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2393 % Double Excitation Contribution (+/-): 0.1515 % / 0.6092 % ||T1||/||T2|| : 11.4219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.957022 | | 5 3 | 1 1 | 8 | | 0.273707 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.017446 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018012 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.018057 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.021888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8520 % Double Excitation Contribution (+/-): 0.2524 % / 0.8956 % ||T1||/||T2|| : 9.2796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.242767 | | 1 7 | 2 1 | 20 | | 0.346874 | | 5 3 | 1 1 | 8 | | 0.872460 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.028988 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.041397 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022949 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021429 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.176578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176520 32.014742 Converged root to diff. 0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.341055917398705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2409 % Double Excitation Contribution (+/-): 0.1512 % / 0.6079 % ||T1||/||T2|| : 11.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.957028 | | 5 3 | 1 1 | 8 | | 0.273718 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.017435 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017996 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.018036 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.021862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017426 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 2.000637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2078124015 32.8662473106 2 1.2115493357 32.9679344644 3 1.9740833703 53.7175410509 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.309763687246601 @@ 8 2 -197.306026752993063 @@ 8 3 -196.543492718471185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0785 % Double Excitation Contribution : 1.9215 % ||T1||/||T2|| : 7.1445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.697574 | | 3 6 | 1 1 | 10 | | 0.697574 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014780 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.014780 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009371 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.009371 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012624 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.012624 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009077 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.009077 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007573 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.007573 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009783 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.009783 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.013144 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.013144 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024737 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.024737 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017359 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017359 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016985 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013096 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006158 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.007564 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013096 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016985 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007564 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.006158 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013787 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013787 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006661 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006661 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013982 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.011463 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008450 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010106 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.007006 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.020496 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.022854 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.007997 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006417 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.007006 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012941 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.022854 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.020496 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.007997 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012941 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006417 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011463 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.013982 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010106 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.008450 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006800 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.009654 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | 0.006506 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | 0.007251 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.011495 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.009936 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006196 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.009936 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.011708 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.011745 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.011708 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007595 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008242 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007407 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007585 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006619 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.007585 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.006619 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.007775 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007878 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008884 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007878 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008891 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.009395 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.006526 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.008958 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.006426 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008891 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | -0.006577 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.006713 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | 0.006577 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.006713 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | 0.006800 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.009654 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007251 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.006506 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011495 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006196 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009936 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009936 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011745 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011708 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.011708 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.007595 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.007585 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.006619 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.008242 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.007407 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.007585 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.006619 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | 0.007775 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008884 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007878 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007878 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006577 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.009395 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | -0.008958 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | -0.006577 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.006526 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.006426 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006713 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008891 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.008891 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.006713 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012245 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008015 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.007006 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007070 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006093 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015733 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007997 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.012245 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018091 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023335 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007006 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016811 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.018091 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.015733 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016811 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.023335 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008015 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.007070 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.006093 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.007997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.005545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9738 % Double Excitation Contribution : 2.0262 % ||T1||/||T2|| : 6.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.697751 | | 3 6 | 1 1 | 10 | | 0.697751 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014722 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.014722 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009682 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.009682 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012517 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012517 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009393 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009393 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007630 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007630 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009923 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.009923 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.013346 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.013346 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024954 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.024954 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017856 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.017856 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017571 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013425 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.005970 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007775 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013425 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017571 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007775 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005970 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014326 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014326 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006812 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006812 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014084 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011187 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008651 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011108 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.021728 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.027701 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.007047 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.006552 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.027701 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.021728 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.006552 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.007047 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011187 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014084 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011108 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008651 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006938 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.007078 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.005881 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006310 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011309 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009838 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005849 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009757 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008577 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011293 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011561 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007425 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008586 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007292 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007551 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006528 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006409 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007692 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007848 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007613 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008827 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.016000 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010934 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.015309 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.011153 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006335 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006598 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.006938 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.007078 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.005881 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006310 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011309 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005849 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009757 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009838 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011293 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011561 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008577 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007425 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.008586 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007292 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007551 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006528 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006409 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007848 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007613 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007692 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006335 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.016000 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.015309 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010934 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.011153 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006598 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008827 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012409 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.007720 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006957 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007260 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006131 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021313 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007916 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.012409 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018053 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023961 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006957 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015205 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018053 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021313 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.015205 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.023961 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007720 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007260 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006131 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.005694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.7175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2404 % Double Excitation Contribution : 94.7596 % ||T1||/||T2|| : 0.2352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.160133 | | 7 2 | 1 1 | 4 | | -0.160136 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.450716 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.467100 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.450715 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.467101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.045784 Printed all double excitations greater than 0.194689 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.974083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207804 32.866027 2 1.211542 32.967731 3 1.974929 53.740564 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.974929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207805 32.866039 2 1.211542 32.967742 3 1.974907 53.739950 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.542669204751633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0794 % Double Excitation Contribution : 1.9206 % ||T1||/||T2|| : 7.1461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.697578 | | 3 6 | 1 1 | 10 | | 0.697578 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014777 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.014777 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009367 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.009367 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012622 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.012622 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009075 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.009075 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007572 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.007572 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009779 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.009779 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.013139 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.013139 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024732 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.024732 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017354 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017354 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016982 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013093 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006154 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.007560 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013093 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016982 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007560 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.006154 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013784 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013784 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006658 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006658 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013980 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.011462 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008448 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010104 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.007005 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.020491 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.022848 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.007996 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006410 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.007005 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012933 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.022848 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.020491 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.007996 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012933 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006410 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011462 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.013980 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010104 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.008448 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006799 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.009646 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | 0.006503 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | 0.007248 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.011494 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.009935 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006195 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.009935 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.011707 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.011741 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.011707 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007594 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008241 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007406 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007585 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006619 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.007585 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.006619 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.007773 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007877 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008881 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007877 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008890 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.009382 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.006523 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.008948 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.006423 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008890 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | -0.006576 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.006713 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | 0.006576 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.006713 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | 0.006799 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.009646 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007248 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.006503 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011494 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006195 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009935 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009935 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011741 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011707 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.011707 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.007594 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.007585 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.006619 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.008241 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.007406 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.007585 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.006619 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | 0.007773 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008881 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007877 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007877 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006576 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.009382 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | -0.008948 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | -0.006576 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.006523 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.006423 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006713 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008890 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.008890 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.006713 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012243 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008015 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.007005 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007067 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006092 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015728 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007996 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.012243 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018085 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023331 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007005 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016807 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.018085 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.015728 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016807 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.023331 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008015 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.007067 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.006092 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.007996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198070 Printed all double excitations greater than 0.005543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9747 % Double Excitation Contribution : 2.0253 % ||T1||/||T2|| : 6.9553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.697756 | | 3 6 | 1 1 | 10 | | 0.697756 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014718 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.014718 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009677 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.009677 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012516 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012516 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009391 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009391 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007630 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007630 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009919 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.009919 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.013341 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.013341 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024948 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.024948 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017849 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.017849 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017568 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013422 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.005965 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007771 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013422 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017568 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007771 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005965 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014323 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014323 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006808 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006808 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014083 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011185 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008649 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011105 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.021721 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.027693 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.007039 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.006545 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.027693 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.021721 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.006545 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.007039 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011185 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014083 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011105 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008649 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006936 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.007070 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.005878 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006309 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011308 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009837 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005848 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009756 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008577 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011289 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011561 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007424 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008585 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007291 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007551 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006527 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006405 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007692 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007845 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007612 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008826 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.015992 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010932 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.015301 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.011150 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006334 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006598 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.006936 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.007070 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.005878 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006309 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011308 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005848 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009756 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009837 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011289 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011561 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008577 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007424 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.008585 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007291 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007551 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006527 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006405 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007845 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007612 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007692 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006334 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.015992 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.015301 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010932 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.011150 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006598 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008826 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012406 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.007720 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006956 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007257 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006131 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021307 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007915 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.012406 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018048 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023956 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006956 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015202 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018048 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021307 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.015202 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.023956 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007720 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007257 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006131 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.005692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.7399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0248 % Double Excitation Contribution : 93.9752 % ||T1||/||T2|| : 0.2532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.171940 | | 7 2 | 1 1 | 4 | | -0.171938 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.459403 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.452762 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.459403 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.452763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.049091 Printed all double excitations greater than 0.193882 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.211542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207620 32.861023 2 1.211362 32.962846 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.211362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207620 32.861021 2 1.211362 32.962844 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.306213824658585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1013 % Double Excitation Contribution : 1.8987 % ||T1||/||T2|| : 7.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.697681 | | 3 6 | 1 1 | 10 | | 0.697681 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014711 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.014711 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009290 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.009290 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012600 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.012600 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009058 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.009058 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007572 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.007572 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009659 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.009659 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.012971 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.012971 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024612 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.024612 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017237 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017237 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016918 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013037 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006051 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.007465 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013037 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016918 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007465 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.006051 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013719 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013719 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006588 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006588 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013946 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.011428 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008425 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010077 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.006993 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.020330 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.022660 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.007982 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006203 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.006993 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012700 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.022660 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.020330 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.007982 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012700 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006203 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011428 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.013946 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010077 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.008425 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006770 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.009467 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | 0.006427 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | 0.007175 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.011476 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.009922 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006158 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.009922 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.011693 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.011618 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.011693 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007578 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008196 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007394 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007571 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006606 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.007571 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.006606 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.007697 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007870 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008788 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007870 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008881 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.009088 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.006441 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.008716 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.006357 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008881 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | -0.006545 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.006703 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | 0.006545 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.006703 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | 0.006770 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.009467 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007175 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.006427 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011476 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006158 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009922 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009922 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011618 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011693 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.011693 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.007578 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.007571 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.006606 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.008196 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.007394 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.007571 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.006606 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | 0.007697 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008788 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007870 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007870 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006545 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.009088 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | -0.008716 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | -0.006545 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.006441 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.006357 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006703 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008881 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.008881 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.006703 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012172 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008005 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.006993 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007003 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006094 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015621 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007982 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.012172 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017951 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023183 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006993 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016687 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.017951 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.015621 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016687 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.023183 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008005 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.007003 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.006094 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.007982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.005512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0012 % Double Excitation Contribution : 1.9988 % ||T1||/||T2|| : 7.0021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.697872 | | 3 6 | 1 1 | 10 | | 0.697872 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014653 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.014653 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009595 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.009595 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012495 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012495 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009372 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009372 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007629 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007629 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009797 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.009797 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.013172 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.013172 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024826 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.024826 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017731 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.017731 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017506 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013368 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.005854 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007672 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013368 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017506 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007672 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005854 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014258 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014258 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006735 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006735 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014049 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011155 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008628 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011074 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.021545 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.027490 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006813 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.006332 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.027490 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.021545 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.006332 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.006813 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011155 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014049 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011074 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008628 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006908 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.006843 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.005768 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006306 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011289 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009823 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005808 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009740 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008569 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011165 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011544 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007409 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008534 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007272 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007537 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006514 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006276 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007679 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007757 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007598 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008810 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.015539 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010823 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.014887 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.011034 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006309 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006589 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.006908 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.006843 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.005768 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006306 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011289 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005808 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009740 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009823 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011165 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011544 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008569 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007409 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.008534 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007272 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007537 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006514 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006276 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007757 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007598 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007679 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006309 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.015539 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.014887 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010823 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.011034 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006589 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008810 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012335 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.007717 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006944 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007192 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006132 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021179 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007901 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.012335 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017921 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023806 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006944 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015111 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017921 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021179 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.015111 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.023806 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007717 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007192 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006132 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.005655 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.207620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207619 32.860985 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.309957090603916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1013 % Double Excitation Contribution : 1.8987 % ||T1||/||T2|| : 7.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.697681 | | 3 6 | 1 1 | 10 | | 0.697681 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014711 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.014711 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009290 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.009290 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012600 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.012600 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009058 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.009058 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007572 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.007572 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009659 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.009659 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.012971 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.012971 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024612 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.024612 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017237 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017237 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016918 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013037 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006051 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.007465 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013037 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016918 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007465 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.006051 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013719 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013719 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006588 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006588 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013946 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.011428 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008425 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010077 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.006993 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.020330 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.022660 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.007982 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006203 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.006993 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012700 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.022660 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.020330 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.007982 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012700 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006203 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011428 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.013946 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010077 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.008425 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006770 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.009467 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | 0.006427 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | 0.007175 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.011476 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.009922 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006158 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.009922 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.011693 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.011618 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.011693 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007578 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008196 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007394 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007571 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006606 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.007571 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.006606 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.007697 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007870 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008788 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007870 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008881 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.009088 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.006441 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.008716 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.006357 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008881 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | -0.006545 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.006703 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | 0.006545 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.006703 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | 0.006770 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.009467 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007175 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.006427 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011476 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006158 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009922 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009922 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011618 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011693 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.011693 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.007578 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.007571 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.006606 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.008196 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.007394 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.007571 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.006606 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | 0.007697 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008788 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007870 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007870 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006545 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.009088 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | -0.008716 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | -0.006545 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.006441 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.006357 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006703 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008881 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.008881 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.006703 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012172 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008005 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.006993 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007003 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006094 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015621 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007982 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.012172 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017951 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023183 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006993 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016687 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.017951 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.015621 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016687 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.023183 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008005 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.007003 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.006094 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.007982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.005512 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.976805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1704034359 31.8482975755 2 1.2081950685 32.8766602091 3 1.9504035176 53.0731794830 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.347172652820916 @@ 8 2 -197.309381020258741 @@ 8 3 -196.567172571099860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4030 % Double Excitation Contribution (+/-): 0.1551 % / 0.4419 % ||T1||/||T2|| : 12.9040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.700016 | | 3 6 | 1 1 | 10 | | 0.700016 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007251 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.007251 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003664 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004345 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003664 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004345 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006172 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006172 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003423 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004302 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003423 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004302 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003770 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003770 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004771 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004771 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.005009 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006253 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.005009 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.006253 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012276 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012276 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007696 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007943 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007696 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007943 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008297 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006157 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003741 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003851 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004117 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006157 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008297 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003851 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006912 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006912 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003657 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003657 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006875 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005146 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005599 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003724 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004018 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004841 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006939 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010643 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007633 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005312 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010643 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006939 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005312 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010692 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.007633 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005146 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005599 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005249 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006875 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004841 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003724 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003914 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003546 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006606 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004433 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003907 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011287 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.003342 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005603 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004980 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005843 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004718 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005810 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008442 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004785 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003528 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004179 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003729 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003097 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003718 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003803 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003349 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003808 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003734 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004354 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004014 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.004452 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003271 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004246 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003239 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005319 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004466 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003235 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003365 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003914 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003546 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.006606 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003907 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011287 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.004433 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003342 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005603 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005843 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004718 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004980 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008442 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004785 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003528 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004179 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005810 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003729 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003803 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003349 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003097 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003718 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003808 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004354 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004014 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003734 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.004452 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004246 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003235 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003271 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003239 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004466 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003365 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004117 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003741 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006398 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003968 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003507 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003707 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003158 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008145 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005249 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003986 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004018 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006398 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005435 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012636 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003507 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010692 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008058 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005435 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008145 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008058 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012636 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003968 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003707 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003158 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.003091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2939 % Double Excitation Contribution (+/-): 0.1932 % / 0.5129 % ||T1||/||T2|| : 11.8586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701809 | | 3 6 | 1 1 | 10 | | 0.701809 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007362 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.007362 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003979 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004701 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.003979 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004701 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006246 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006246 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003665 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004632 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003665 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004632 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003854 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003854 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004982 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.004982 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.005098 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006608 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.005098 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.006608 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012584 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012584 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008208 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008565 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008208 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008565 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008695 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006411 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003694 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004081 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004345 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006411 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008695 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004081 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007268 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007268 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003978 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003978 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007034 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005560 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005559 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003990 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004851 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005503 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003541 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007621 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.003659 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.013270 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004019 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.008326 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003541 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.013270 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007621 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004019 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011668 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008326 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005560 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005559 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005408 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007034 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005503 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003990 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003862 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003580 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006864 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.003956 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003894 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011507 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005796 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004950 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005966 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004950 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004366 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.009191 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005033 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003869 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004366 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003776 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003793 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003541 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003878 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004229 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003878 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.009144 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.008407 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006308 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005460 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.009839 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.008326 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006828 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.005884 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.003862 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.003580 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.006864 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003894 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011507 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003956 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005796 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005966 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004950 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004950 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009191 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005033 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003869 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004366 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004366 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003776 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003793 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003541 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004229 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003878 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003878 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.008407 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.008326 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005460 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.005884 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004345 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003694 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006488 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003883 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003541 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003751 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003659 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010963 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005408 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004019 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004851 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006488 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005314 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013148 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003541 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011668 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007279 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005314 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010963 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007279 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013148 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003883 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003751 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5507 % Double Excitation Contribution (+/-): 0.1030 % / 99.3463 % ||T1||/||T2|| : 0.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.051091 | | 7 2 | 1 1 | 4 | | -0.051092 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.675082 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.675081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.014842 Printed all double excitations greater than 0.199449 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.950404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.170385 31.847782 2 1.208188 32.876461 3 1.951217 53.095309 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.951217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.170385 31.847798 2 1.208188 32.876479 3 1.951192 53.094635 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.566384092447919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4030 % Double Excitation Contribution (+/-): 0.1551 % / 0.4419 % ||T1||/||T2|| : 12.9040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.700018 | | 3 6 | 1 1 | 10 | | 0.700018 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007252 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.007252 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003664 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004345 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003664 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004345 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006172 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006172 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003423 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004302 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003423 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004302 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003770 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003770 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004771 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004771 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.005009 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006253 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.005009 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.006253 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012276 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012276 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007697 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007943 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007697 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007943 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008298 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006157 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003741 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003852 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004117 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006157 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008298 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003852 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006913 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006913 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003657 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003657 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006875 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005146 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005599 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003724 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004018 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004841 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006939 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010643 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007633 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005313 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010643 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006939 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005313 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010692 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.007633 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005146 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005599 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005249 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006875 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004841 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003724 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003914 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003546 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006606 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004427 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003908 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011288 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.003340 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005603 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004980 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005843 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004718 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005810 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008442 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004785 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003528 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004179 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003729 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003097 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003718 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003803 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003349 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003807 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003734 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004355 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004014 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.004446 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003270 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004247 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003239 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005319 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004466 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003235 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003365 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003914 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003546 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.006606 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003908 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011288 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.004427 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003340 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005603 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005843 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004718 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004980 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008442 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004785 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003528 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004179 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005810 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003729 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003803 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003349 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003097 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003718 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003807 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004355 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004014 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003734 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.004446 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004247 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003235 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003270 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003239 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004466 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003365 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004117 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003741 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006398 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003968 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003507 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003707 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003158 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008145 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005249 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003986 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004018 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006398 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005435 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012637 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003507 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010692 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008059 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005435 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008145 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008059 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012637 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003968 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003707 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003158 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.003091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2943 % Double Excitation Contribution (+/-): 0.1931 % / 0.5126 % ||T1||/||T2|| : 11.8619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701811 | | 3 6 | 1 1 | 10 | | 0.701811 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007360 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.007360 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003977 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004699 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.003977 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004699 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006245 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006245 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003663 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004631 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003663 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004631 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003854 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003854 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004980 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.004980 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.005095 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006605 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.005095 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.006605 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012581 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012581 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008205 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008562 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008205 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008562 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008694 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006410 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003693 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004079 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004342 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006410 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008694 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004079 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007266 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007266 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003976 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003976 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007032 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005558 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005558 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003989 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004849 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005502 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003541 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007619 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.003657 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.013266 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004019 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.008319 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003541 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.013266 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007619 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004019 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011662 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008319 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005558 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005558 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005407 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007032 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005502 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003989 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003860 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003580 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006862 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.003951 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003893 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011504 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005796 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004950 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005963 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004950 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004365 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.009187 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005032 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003869 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004365 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003776 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003793 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003539 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003878 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004228 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003878 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.009143 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.008402 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006307 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005458 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.009831 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.008324 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006826 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.005884 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.003860 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.003580 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.006862 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003893 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011504 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003951 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005796 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005963 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004950 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004950 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009187 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005032 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003869 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004365 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004365 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003776 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003793 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003539 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004228 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003878 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003878 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.008402 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.008324 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005458 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.005884 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004342 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003693 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006487 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003881 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003541 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003750 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003657 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010961 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005407 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004019 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004849 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006487 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005313 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013143 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003541 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011662 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007278 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005313 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010961 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007278 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013143 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003881 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003750 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5704 % Double Excitation Contribution (+/-): 0.1031 % / 99.3265 % ||T1||/||T2|| : 0.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.052073 | | 7 2 | 1 1 | 4 | | -0.052074 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.674873 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.674874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.015105 Printed all double excitations greater than 0.199429 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.208188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.170220 31.843296 2 1.208011 32.871663 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.208011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.170220 31.843294 2 1.208011 32.871660 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.309564773793312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4104 % Double Excitation Contribution (+/-): 0.1529 % / 0.4366 % ||T1||/||T2|| : 12.9852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.700074 | | 3 6 | 1 1 | 10 | | 0.700074 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007221 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.007221 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003640 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004307 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003640 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004307 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006161 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006161 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003421 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004293 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003421 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004293 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003769 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003769 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004710 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004710 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004923 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006173 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.004923 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.006173 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012217 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012217 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007639 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007889 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007639 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007889 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008264 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006127 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003713 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003809 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004065 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006127 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008264 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003809 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006882 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006882 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003625 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003625 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006859 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005131 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005583 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003715 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004004 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004827 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006869 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010558 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007510 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005217 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010558 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006869 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005217 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010541 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.007510 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005131 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005583 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005242 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006859 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004827 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003715 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003895 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003530 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006524 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004367 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003903 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011221 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.003315 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005593 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004973 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005810 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004710 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005804 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008342 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004736 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003502 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004174 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003721 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003708 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003796 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003343 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003772 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003727 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004310 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004006 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003072 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.004341 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003235 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004148 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003207 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005310 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004457 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003220 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003360 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003895 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003530 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.006524 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003903 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011221 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.004367 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003315 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005593 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005810 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004710 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004973 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008342 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004736 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003502 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004174 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005804 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003721 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003796 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003343 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003708 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003772 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004310 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004006 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003727 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003072 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.004341 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004148 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003220 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003235 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003207 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004457 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003360 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004065 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003713 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006364 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003964 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003500 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003677 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003159 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008086 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005242 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003980 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004004 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006364 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005379 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012551 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003500 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010541 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008006 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005379 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008086 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008006 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012551 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003964 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003677 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003159 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.003071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3050 % Double Excitation Contribution (+/-): 0.1896 % / 0.5053 % ||T1||/||T2|| : 11.9538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701874 | | 3 6 | 1 1 | 10 | | 0.701874 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007330 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.007330 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003951 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004660 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.003951 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004660 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006235 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006235 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003662 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004622 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003662 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004622 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003853 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003853 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004919 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.004919 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.005006 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006520 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.005006 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.006520 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012520 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012520 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008148 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008508 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008148 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008508 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008661 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006380 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003667 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004037 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004287 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006380 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008661 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004037 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007235 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007235 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003945 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003945 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007016 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005543 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005544 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003980 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004834 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005486 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003534 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007538 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.003614 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.013167 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004012 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.008180 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003534 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.013167 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007538 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004012 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011501 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008180 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005543 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005544 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005400 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007016 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005486 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003980 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003844 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003563 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006778 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.003820 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003891 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011437 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005786 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004943 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005930 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004943 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004362 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.009080 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004984 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003845 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004362 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003767 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003787 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003459 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003875 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004175 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003875 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.008893 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.008161 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006241 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005410 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.009586 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.008102 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006761 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.005828 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.003844 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.003563 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.006778 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003891 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011437 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003820 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005786 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005930 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004943 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004943 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009080 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004984 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003845 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004362 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004362 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003767 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003787 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003459 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004175 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003875 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003875 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.008161 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.008102 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005410 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.005828 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004287 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003667 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006451 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003875 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003534 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003723 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003614 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010889 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005400 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004012 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004834 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006451 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005259 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013049 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003534 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011501 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007234 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005259 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010889 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007234 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013049 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003875 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003723 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.003335 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.170220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.170214 31.843149 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.347361846895268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4107 % Double Excitation Contribution (+/-): 0.1528 % / 0.4364 % ||T1||/||T2|| : 12.9886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.700077 | | 3 6 | 1 1 | 10 | | 0.700077 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007218 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.007218 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003638 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004305 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003638 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004305 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006159 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006159 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003420 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004292 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003420 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004292 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003769 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003769 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004709 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004709 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004921 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006172 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.004921 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.006172 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012214 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012214 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007635 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007886 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007635 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007886 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008262 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006126 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003712 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003808 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004062 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006126 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008262 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003808 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006879 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006879 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003622 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003622 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006858 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005130 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005582 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003714 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004002 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004825 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006867 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010555 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007506 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005214 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010555 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006867 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005214 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010537 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.007506 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005130 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005582 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005241 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006858 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004825 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003714 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003893 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003529 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006522 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004363 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003903 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011217 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.003314 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005592 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004973 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005808 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004709 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005803 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008340 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004735 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003502 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004174 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003720 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003707 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003796 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003343 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003772 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003726 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004309 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004005 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003072 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.004335 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003232 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004145 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003206 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005309 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004456 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003220 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003359 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003893 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003529 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.006522 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003903 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011217 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.004363 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003314 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005592 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005808 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004709 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004973 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008340 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004735 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003502 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004174 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005803 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003720 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003796 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003343 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003707 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003772 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004309 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004005 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003726 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003072 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.004335 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004145 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003220 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003232 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003206 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004456 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003359 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004062 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003712 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006362 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003964 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003500 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003676 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003159 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008085 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005241 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003979 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004002 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006362 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005378 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012549 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003500 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010537 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008005 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005378 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008085 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008005 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012549 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003964 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003676 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003159 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.003071 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.1530809991 Total MP2 energy: -198.5052435983 Total CC2 energy: -198.5061767778 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.4279442 | 38.85634 | 313397.517 | 98.62 | | ^1Ag | 2 | 1.5197257 | 41.35384 | 333541.243 | 97.32 | | ^1Ag | 3 | 1.6009012 | 43.56274 | 351357.187 | 97.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2985033 | 35.33407 | 284988.539 | 99.68 | | ^3Ag | 2 | 1.3741650 | 37.39293 | 301594.359 | 99.56 | | ^3Ag | 3 | 1.4977070 | 40.75468 | 328708.678 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7640173 | 20.78997 | 167682.407 | 98.07 | | ^1B3u | 2 | 1.3180454 | 35.86584 | 289277.515 | 97.71 | | ^1B3u | 3 | 1.7330325 | 47.15821 | 380356.666 | 98.31 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7035429 | 19.14438 | 154409.828 | 99.37 | | ^3B3u | 2 | 1.2748225 | 34.68968 | 279791.193 | 99.24 | | ^3B3u | 3 | 1.7003846 | 46.26982 | 373191.289 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7640173 | 20.78997 | 167682.407 | 98.07 | | ^1B2u | 2 | 1.3180454 | 35.86584 | 289277.515 | 97.71 | | ^1B2u | 3 | 1.7330325 | 47.15821 | 380356.666 | 98.31 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7035429 | 19.14438 | 154409.828 | 99.37 | | ^3B2u | 2 | 1.2748225 | 34.68968 | 279791.193 | 99.24 | | ^3B2u | 3 | 1.7003846 | 46.26982 | 373191.289 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4162850 | 38.53908 | 310838.631 | 98.56 | | ^1B1g | 2 | 1.4279441 | 38.85634 | 313397.501 | 98.43 | | ^1B1g | 3 | 1.7939270 | 48.81524 | 393721.469 | 97.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3741652 | 37.39294 | 301594.404 | 99.56 | | ^3B1g | 2 | 1.4170346 | 38.55947 | 311003.138 | 99.47 | | ^3B1g | 3 | 1.7687034 | 48.12887 | 388185.519 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.2122920 | 32.98814 | 266067.333 | 98.48 | | ^1B1u | 2 | 1.2694187 | 34.54264 | 278605.196 | 97.96 | | ^1B1u | 3 | 1.3242381 | 36.03435 | 290636.656 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.1164265 | 30.37951 | 245027.299 | 99.58 | | ^3B1u | 2 | 1.1712984 | 31.87265 | 257070.287 | 99.50 | | ^3B1u | 3 | 1.2049359 | 32.78797 | 264452.849 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1905617 | 32.39683 | 261298.081 | 98.12 | | ^1B2g | 2 | 1.3367287 | 36.37424 | 293378.032 | 97.28 | | ^1B2g | 3 | 1.4149483 | 38.50270 | 310545.264 | 97.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1794702 | 32.09502 | 258863.777 | 99.44 | | ^3B2g | 2 | 1.2767385 | 34.74182 | 280211.716 | 99.19 | | ^3B2g | 3 | 1.3725932 | 37.35016 | 301249.374 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1905617 | 32.39683 | 261298.081 | 98.12 | | ^1B3g | 2 | 1.3367287 | 36.37424 | 293378.032 | 97.28 | | ^1B3g | 3 | 1.4149483 | 38.50270 | 310545.264 | 97.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1794702 | 32.09502 | 258863.777 | 99.44 | | ^3B3g | 2 | 1.2767385 | 34.74182 | 280211.716 | 99.19 | | ^3B3g | 3 | 1.3725932 | 37.35016 | 301249.374 | 99.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2088461 | 32.89438 | 265311.056 | 98.53 | | ^1Au | 2 | 1.2122920 | 32.98814 | 266067.346 | 98.48 | | ^1Au | 3 | 2.0073631 | 54.62313 | 440565.281 | 97.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1712984 | 31.87265 | 257070.290 | 99.50 | | ^3Au | 2 | 1.2099977 | 32.92571 | 265563.796 | 99.44 | | ^3Au | 3 | 1.9825124 | 53.94691 | 435111.165 | 98.92 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.0782326091 2 ^1Ag -196.9864510382 3 ^1Ag -196.9052756258 1 ^3Ag -197.2076734388 2 ^3Ag -197.1320117534 3 ^3Ag -197.0084698255 1 ^1B3u -197.7421595093 2 ^1B3u -197.1881314244 3 ^1B3u -196.7731442777 1 ^3B3u -197.8026338308 2 ^3B3u -197.2313542918 3 ^3B3u -196.8057921371 1 ^1B2u -197.7421595093 2 ^1B2u -197.1881314244 3 ^1B2u -196.7731442777 1 ^3B2u -197.8026338308 2 ^3B2u -197.2313542918 3 ^3B2u -196.8057921371 1 ^1B1g -197.0898917506 2 ^1B1g -197.0782326836 3 ^1B1g -196.7122497535 1 ^3B1g -197.1320115483 2 ^3B1g -197.0891422039 3 ^3B1g -196.7374733988 1 ^1B1u -197.2938847992 2 ^1B1u -197.2367580890 3 ^1B1u -197.1819387232 1 ^3B1u -197.3897502477 2 ^3B1u -197.3348783572 3 ^3B1u -197.3012409269 1 ^1B2g -197.3156151079 2 ^1B2g -197.1694480965 3 ^1B2g -197.0912284301 1 ^3B2g -197.3267066162 2 ^3B2g -197.2294382461 3 ^3B2g -197.1335836225 1 ^1B3g -197.3156151079 2 ^1B3g -197.1694480965 3 ^1B3g -197.0912284301 1 ^3B3g -197.3267066162 2 ^3B3g -197.2294382461 3 ^3B3g -197.1335836225 1 ^1Au -197.2973306476 2 ^1Au -197.2938847381 3 ^1Au -196.4988136401 1 ^3Au -197.3348783437 2 ^3Au -197.2961790825 3 ^3Au -196.5236644185 Total SCF energy: -198.1530809991 Total RSTAR energy: -198.5061767778 Total CCSD energy: -198.5138606906 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.4241459 | 38.75298 | 312563.902 | 97.97 | | ^1Ag | 2 | 1.4995973 | 40.80612 | 329123.567 | 92.50 | | ^1Ag | 3 | 1.5963676 | 43.43937 | 350362.194 | 95.54 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2955638 | 35.25408 | 284343.386 | 99.66 | | ^3Ag | 2 | 1.3718241 | 37.32923 | 301080.581 | 99.52 | | ^3Ag | 3 | 1.4902285 | 40.55118 | 327067.349 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7648036 | 20.81136 | 167854.986 | 97.76 | | ^1B3u | 2 | 1.3139407 | 35.75414 | 288376.641 | 96.87 | | ^1B3u | 3 | 1.7274399 | 47.00603 | 379129.237 | 97.81 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7035533 | 19.14466 | 154412.090 | 99.33 | | ^3B3u | 2 | 1.2691463 | 34.53523 | 278545.422 | 99.05 | | ^3B3u | 3 | 1.6945602 | 46.11133 | 371912.968 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7648036 | 20.81136 | 167854.986 | 97.76 | | ^1B2u | 2 | 1.3139407 | 35.75414 | 288376.641 | 96.87 | | ^1B2u | 3 | 1.7274399 | 47.00603 | 379129.237 | 97.81 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7035533 | 19.14466 | 154412.090 | 99.33 | | ^3B2u | 2 | 1.2691463 | 34.53523 | 278545.422 | 99.05 | | ^3B2u | 3 | 1.6945602 | 46.11133 | 371912.968 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4142389 | 38.48340 | 310389.554 | 98.27 | | ^1B1g | 2 | 1.4241462 | 38.75299 | 312563.965 | 97.58 | | ^1B1g | 3 | 1.6987581 | 46.22556 | 372834.296 | 0.92 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3718231 | 37.32920 | 301080.360 | 99.52 | | ^3B1g | 2 | 1.4121059 | 38.42536 | 309921.416 | 99.24 | | ^3B1g | 3 | 1.6573626 | 45.09913 | 363749.034 | 3.97 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.2105801 | 32.94156 | 265691.626 | 98.15 | | ^1B1u | 2 | 1.2707124 | 34.57784 | 278889.133 | 97.64 | | ^1B1u | 3 | 1.3237182 | 36.02020 | 290522.552 | 97.57 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.1140086 | 30.31372 | 244496.635 | 99.55 | | ^3B1u | 2 | 1.1694922 | 31.82350 | 256673.870 | 99.45 | | ^3B1u | 3 | 1.2034898 | 32.74862 | 264135.488 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1833339 | 32.20015 | 259711.763 | 97.22 | | ^1B2g | 2 | 1.3332398 | 36.27930 | 292612.319 | 96.38 | | ^1B2g | 3 | 1.4119766 | 38.42184 | 309893.042 | 97.25 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1736747 | 31.93731 | 257591.828 | 99.31 | | ^3B2g | 2 | 1.2730571 | 34.64165 | 279403.745 | 99.01 | | ^3B2g | 3 | 1.3707624 | 37.30034 | 300847.565 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1833339 | 32.20015 | 259711.763 | 97.22 | | ^1B3g | 2 | 1.3332398 | 36.27930 | 292612.319 | 96.38 | | ^1B3g | 3 | 1.4119766 | 38.42184 | 309893.042 | 97.25 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1736747 | 31.93731 | 257591.828 | 99.31 | | ^3B3g | 2 | 1.2730571 | 34.64165 | 279403.745 | 99.01 | | ^3B3g | 3 | 1.3707624 | 37.30034 | 300847.565 | 99.15 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2068309 | 32.83954 | 264868.774 | 98.23 | | ^1Au | 2 | 1.2105801 | 32.94156 | 265691.626 | 98.15 | | ^1Au | 3 | 2.0006366 | 54.44009 | 439088.974 | 94.34 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1694918 | 31.82349 | 256673.789 | 99.45 | | ^3Au | 2 | 1.2071957 | 32.84947 | 264948.839 | 99.37 | | ^3Au | 3 | 1.9768053 | 53.79161 | 433858.621 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.0897147533 2 ^1Ag -197.0142633640 3 ^1Ag -196.9174930584 1 ^3Ag -197.2182968845 2 ^3Ag -197.1420366122 3 ^3Ag -197.0236321826 1 ^1B3u -197.7490570945 2 ^1B3u -197.1999200244 3 ^1B3u -196.7864207671 1 ^3B3u -197.8103074348 2 ^3B3u -197.2447143534 3 ^3B3u -196.8193005072 1 ^1B2u -197.7490570945 2 ^1B2u -197.1999200244 3 ^1B2u -196.7864207671 1 ^3B2u -197.8103074348 2 ^3B2u -197.2447143534 3 ^3B2u -196.8193005072 1 ^1B1g -197.0996218121 2 ^1B1g -197.0897144635 3 ^1B1g -196.8151026304 1 ^3B1g -197.1420376209 2 ^3B1g -197.1017548025 3 ^3B1g -196.8564981290 1 ^1B1u -197.3032805594 2 ^1B1u -197.2431482912 3 ^1B1u -197.1901425318 1 ^3B1u -197.3998520452 2 ^3B1u -197.3443684775 3 ^3B1u -197.3103708441 1 ^1B2g -197.3305268202 2 ^1B2g -197.1806208531 3 ^1B2g -197.1018840841 1 ^3B2g -197.3401859513 2 ^3B2g -197.2408035457 3 ^3B2g -197.1430983095 1 ^1B3g -197.3305268202 2 ^1B3g -197.1806208531 3 ^1B3g -197.1018840841 1 ^3B3g -197.3401859513 2 ^3B3g -197.2408035457 3 ^3B3g -197.1430983095 1 ^1Au -197.3070297491 2 ^1Au -197.3032805593 3 ^1Au -196.5132241027 1 ^3Au -197.3443688455 2 ^3Au -197.3066649428 3 ^3Au -196.5370553448 Total SCF energy: -198.1530809991 Total RSTAR energy: -198.5138606906 Total CC3 energy: -198.5175760887 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.4237230 | 38.74147 | 312471.085 | 96.89 | | ^1Ag | 2 | 1.4830485 | 40.35580 | 325491.510 | 79.66 | | ^1Ag | 3 | 1.5559451 | 42.33942 | 341490.483 | 3.81 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2968306 | 35.28856 | 284621.414 | 99.63 | | ^3Ag | 2 | 1.3725839 | 37.34991 | 301247.349 | 99.48 | | ^3Ag | 3 | 1.4937233 | 40.64628 | 327834.365 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7678505 | 20.89428 | 168523.711 | 97.57 | | ^1B3u | 2 | 1.3137560 | 35.74912 | 288336.103 | 96.44 | | ^1B3u | 3 | 1.7275488 | 47.00899 | 379153.122 | 97.60 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7065654 | 19.22662 | 155073.173 | 99.27 | | ^3B3u | 2 | 1.2691082 | 34.53419 | 278537.045 | 98.92 | | ^3B3u | 3 | 1.6947224 | 46.11574 | 371948.567 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7678505 | 20.89428 | 168523.711 | 97.57 | | ^1B2u | 2 | 1.3137560 | 35.74912 | 288336.103 | 96.44 | | ^1B2u | 3 | 1.7275488 | 47.00899 | 379153.122 | 97.60 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7065654 | 19.22662 | 155073.173 | 99.27 | | ^3B2u | 2 | 1.2691082 | 34.53419 | 278537.045 | 98.92 | | ^3B2u | 3 | 1.6947224 | 46.11574 | 371948.567 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4151575 | 38.50839 | 310591.167 | 98.16 | | ^1B1g | 2 | 1.4237225 | 38.74146 | 312470.974 | 95.92 | | ^1B1g | 3 | 1.5559421 | 42.33934 | 341489.811 | 2.20 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3725759 | 37.34969 | 301245.583 | 99.48 | | ^3B1g | 2 | 1.4111026 | 38.39806 | 309701.228 | 98.41 | | ^3B1g | 3 | 1.5098678 | 41.08559 | 331377.675 | 14.19 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.2113643 | 32.96290 | 265863.736 | 98.00 | | ^1B1u | 2 | 1.2737560 | 34.66067 | 279557.136 | 97.41 | | ^1B1u | 3 | 1.3246750 | 36.04624 | 290732.550 | 97.29 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.1150322 | 30.34157 | 244721.275 | 99.52 | | ^3B1u | 2 | 1.1702032 | 31.84285 | 256829.924 | 99.41 | | ^3B1u | 3 | 1.2067160 | 32.83641 | 264843.542 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1856855 | 32.26414 | 260227.881 | 96.90 | | ^1B2g | 2 | 1.3368250 | 36.37686 | 293399.171 | 95.78 | | ^1B2g | 3 | 1.4132120 | 38.45546 | 310164.190 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1765202 | 32.01474 | 258216.329 | 99.24 | | ^3B2g | 2 | 1.2762234 | 34.72781 | 280098.663 | 98.85 | | ^3B2g | 3 | 1.3721670 | 37.33856 | 301155.853 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1856855 | 32.26414 | 260227.881 | 96.90 | | ^1B3g | 2 | 1.3368250 | 36.37686 | 293399.171 | 95.78 | | ^1B3g | 3 | 1.4132120 | 38.45546 | 310164.190 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1765202 | 32.01474 | 258216.329 | 99.24 | | ^3B3g | 2 | 1.2762234 | 34.72781 | 280098.663 | 98.85 | | ^3B3g | 3 | 1.3721670 | 37.33856 | 301155.853 | 99.02 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2076190 | 32.86098 | 265041.732 | 98.10 | | ^1Au | 2 | 1.2113623 | 32.96284 | 265863.284 | 98.00 | | ^1Au | 3 | 1.9749069 | 53.73995 | 433441.956 | 6.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1702142 | 31.84315 | 256832.337 | 99.41 | | ^3Au | 2 | 1.2080113 | 32.87166 | 265127.836 | 99.31 | | ^3Au | 3 | 1.9511920 | 53.09464 | 428237.140 | 0.57 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.0938530556 2 ^1Ag -197.0345276351 3 ^1Ag -196.9616309466 1 ^3Ag -197.2207454964 2 ^3Ag -197.1449921604 3 ^3Ag -197.0238528012 1 ^1B3u -197.7497255586 2 ^1B3u -197.2038201258 3 ^1B3u -196.7900273380 1 ^3B3u -197.8110107181 2 ^3B3u -197.2484679193 3 ^3B3u -196.8228537061 1 ^1B2u -197.7497255586 2 ^1B2u -197.2038201258 3 ^1B2u -196.7900273380 1 ^3B2u -197.8110107181 2 ^3B2u -197.2484679193 3 ^3B2u -196.8228537061 1 ^1B1g -197.1024185916 2 ^1B1g -197.0938535608 3 ^1B1g -196.9616340081 1 ^3B1g -197.1450002068 2 ^3B1g -197.1064734518 3 ^3B1g -197.0077082942 1 ^1B1u -197.3062117652 2 ^1B1u -197.2438200431 3 ^1B1u -197.1929011085 1 ^3B1u -197.4025439060 2 ^3B1u -197.3473728404 3 ^3B1u -197.3108601109 1 ^1B2g -197.3318906100 2 ^1B2g -197.1807510904 3 ^1B2g -197.1043640434 1 ^3B2g -197.3410559174 2 ^3B2g -197.2413526643 3 ^3B2g -197.1454090448 1 ^1B3g -197.3318906100 2 ^1B3g -197.1807510904 3 ^1B3g -197.1043640434 1 ^3B3g -197.3410559174 2 ^3B3g -197.2413526643 3 ^3B3g -197.1454090448 1 ^1Au -197.3099570906 2 ^1Au -197.3062138247 3 ^1Au -196.5426692048 1 ^3Au -197.3473618469 2 ^3Au -197.3095647738 3 ^3Au -196.5663840924 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1561.777 277.204 Date and time (Linux) : Wed Oct 9 09:48:32 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 minutes 2 seconds Total wall time used in DALTON: 4 minutes 37 seconds Date and time (Linux) : Wed Oct 9 09:48:32 2019 Host name : nazare079.cluster