************************************************************************ *************** 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 09:39:53 2019 Host name : nazare014.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 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 0.70000000 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 0.7000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 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: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.213693 0.000000 1.000000 0.000000 IC 5.213693 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 96933.02 MHz ( 3.233338 cm-1) @ Nuclear repulsion energy : 57.857142857143 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: 0.02 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 -26.496021 -2.263869 -0.629950 Huckel EHT eigenvalues for symmetry : 2 -0.964625 Huckel EHT eigenvalues for symmetry : 3 -0.964625 Huckel EHT eigenvalues for symmetry : 5 -26.453360 -1.260442 -0.266759 Huckel EHT eigenvalues for symmetry : 6 -0.495375 Huckel EHT eigenvalues for symmetry : 7 -0.495375 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:39:53 2019 Host name : nazare014.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 -195.970064016 5.84D+00 -1.96D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959548 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -196.944715307 1.34D+00 -9.75D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948722 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -197.016672794 4.64D-01 -7.20D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.963609 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -197.024019832 5.38D-02 -7.35D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959298 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -197.024211202 6.34D-03 -1.91D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959663 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -197.024213310 7.07D-04 -2.11D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959619 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -197.024213340 8.22D-05 -3.07D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959622 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -197.024213341 2.26D-06 -2.18D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959621 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -197.024213341 2.95D-07 -2.84D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.024213340595 2.95D-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 -26.40895921 -2.74543879 -1.05959339 1.14832378 1.52585731 3.28000880 5.07875715 7.77039962 2 B3u -1.28789061 1.17930448 3.58799581 3 B2u -1.28789061 1.17930448 3.58799581 4 B1g 3.28000880 5 B1u -26.39719132 -1.22517159 0.88302364 2.14291870 2.97712446 4.43558246 6.53904806 8.77983206 6 B2g -0.30645087 1.52983649 5.82423043 7 B3g -0.30645087 1.52983649 5.82423043 8 Au 4.43558246 E(LUMO) : 0.88302364 au (symmetry 5) - E(HOMO) : -0.30645087 au (symmetry 6) ------------------------------------------ gap : 1.18947452 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.024213340595 @ Nuclear repulsion: 57.857142857143 @ Electronic energy: -254.881356197738 @ Final gradient norm: 0.000000295121 Date and time (Linux) : Wed Oct 9 09:39:53 2019 Host name : nazare014.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 0.7073 -0.0230 -0.0100 0.1453 0.3674 -0.0000 0.2695 2 F :s 0.0068 0.6473 0.2274 0.5093 1.5680 -0.0000 0.5634 3 F :s -0.0023 -0.2288 0.2327 -0.2715 -1.9335 0.0000 -0.7212 4 F :pz -0.0042 -0.4032 0.6607 -0.4900 0.4391 0.0000 -0.3593 5 F :pz 0.0030 0.1671 -0.1419 1.2966 -0.3569 -0.0000 0.7139 6 F :dxx -0.0011 -0.0102 0.0080 0.0066 0.0843 0.3227 0.3547 7 F :dyy -0.0011 -0.0102 0.0080 0.0066 0.0843 -0.3227 0.3547 8 F :dzz -0.0005 0.0244 -0.0239 0.0398 0.1057 0.0000 -0.3528 Orbital 8 1 F :s 0.5511 2 F :s 3.3391 3 F :s -1.2925 4 F :pz -0.1480 5 F :pz 0.1142 6 F :dxx -0.5062 7 F :dyy -0.5062 8 F :dzz -0.7074 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7108 -0.7956 0.4265 2 F :px -0.1466 0.9773 -0.2777 3 F :dxz -0.0483 0.0758 0.6023 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7108 -0.7956 0.4265 2 F :py -0.1466 0.9773 -0.2777 3 F :dyz -0.0483 0.0758 0.6023 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6454 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7097 -0.0038 -0.0598 0.2012 0.6754 -0.0000 -0.5232 2 F :s 0.0106 0.6258 0.1904 0.4668 2.7314 -0.0000 -2.0948 3 F :s -0.0061 0.1993 4.6469 -3.0229 -9.0297 0.0000 -0.6645 4 F :pz -0.0083 0.3321 0.0357 1.0697 -0.2277 -0.0000 2.0089 5 F :pz 0.0043 -0.0980 -2.6661 0.2609 2.9295 -0.0000 -0.1142 6 F :dxx -0.0009 0.0056 -0.0151 -0.0188 0.1407 -0.3954 0.3251 7 F :dyy -0.0009 0.0056 -0.0151 -0.0188 0.1407 0.3954 0.3251 8 F :dzz 0.0009 -0.0149 -0.0010 0.2051 -0.0309 0.0000 -0.6663 Orbital 8 1 F :s -0.1125 2 F :s 1.2652 3 F :s 3.8168 4 F :pz 0.8916 5 F :pz -1.8040 6 F :dxx -0.6393 7 F :dyy -0.6393 8 F :dzz -0.8351 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7943 0.9403 -0.5575 2 F :px 0.2461 -1.7718 -0.1510 3 F :dxz 0.0110 0.0501 1.1437 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7943 0.9403 -0.5575 2 F :py 0.2461 -1.7718 -0.1510 3 F :dyz 0.0110 0.0501 1.1437 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7908 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 09:39:53 2019 Host name : nazare014.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 : -197.3637810711250040 Iter. 1: Coupled cluster CC2 energy : -197.3636747700892613 Iter. 2: Coupled cluster CC2 energy : -197.3646782565007243 Iter. 3: Coupled cluster CC2 energy : -197.3647491857259695 Iter. 4: Coupled cluster CC2 energy : -197.3647470663413515 Iter. 5: Coupled cluster CC2 energy : -197.3647471700485596 Iter. 6: Coupled cluster CC2 energy : -197.3647471751460500 CC2 energy converged to within 0.10D-07 is -197.364747175146 Final 2-norm of the CC vector function: 4.95083688D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.0242133406 Total MP2 energy: -197.3637810711 Total CC2 energy: -197.3647471751 +--------------------------------------------+ ! 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 1.3248927805 36.0521664880 2 1.4702999388 40.0088965379 3 1.6361239957 44.5211986617 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.039854394615730 @@ 1 2 -195.894447236370155 @@ 1 3 -195.728623179462488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9742 % Double Excitation Contribution : 1.0258 % ||T1||/||T2|| : 9.8225 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 | | 0.701131 | | 7 7 | 1 1 | 34 | | -0.701131 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | -0.006958 | | 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | 0.009431 | | 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | 0.006958 | | 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | -0.009431 | | 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | -0.013266 | | 7 2 7 2 | 1 1 1 1 | 34 16 | 577 | 0.007828 | | 6 3 6 3 | 1 1 1 1 | 32 18 | 514 | -0.007828 | | 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | 0.013266 | | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.010457 | | 6 5 6 5 | 1 3 1 2 | 32 28 | 524 | 0.004247 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.010457 | | 7 5 7 5 | 1 3 1 2 | 34 28 | 589 | -0.004247 | | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.019828 | | 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | 0.004743 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.019828 | | 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | -0.004743 | | 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | 0.009365 | | 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | -0.004637 | | 5 2 6 1 | 3 2 1 3 | 19 6 | 807 | -0.004755 | | 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | -0.004522 | | 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | 0.008792 | | 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | -0.004630 | | 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | -0.006154 | | 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | 0.008991 | | 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | -0.004450 | | 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | -0.005901 | | 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | 0.007178 | | 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | -0.004504 | | 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | -0.007138 | | 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | 0.010258 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.006713 | | 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | -0.005410 | | 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | 0.006137 | | 5 5 6 6 | 3 2 1 1 | 19 18 | 819 | 0.008509 | | 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | 0.007208 | | 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | -0.009365 | | 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | 0.004637 | | 5 3 7 1 | 3 2 1 3 | 20 6 | 1102 | 0.004755 | | 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | -0.008991 | | 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | 0.004450 | | 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | 0.005901 | | 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | 0.004522 | | 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.008792 | | 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | -0.004630 | | 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | -0.006154 | | 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | -0.010258 | | 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | -0.007178 | | 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | 0.004504 | | 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | -0.007138 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.006713 | | 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | 0.005410 | | 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | 0.006137 | | 5 5 7 7 | 3 2 1 1 | 20 19 | 1115 | -0.008509 | | 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | 0.007208 | | 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | -0.004728 | | 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | -0.004276 | | 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | 0.004728 | | 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | 0.004276 | | 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | -0.005831 | | 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | 0.005831 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1451 | 0.006346 | | 6 5 2 1 | 1 2 1 2 | 19 8 | 1452 | -0.009534 | | 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | 0.008366 | | 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | 0.014336 | | 7 5 3 1 | 1 1 1 2 | 21 7 | 1490 | -0.006346 | | 7 5 3 1 | 1 2 1 2 | 21 8 | 1491 | 0.009534 | | 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | -0.008366 | | 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | -0.014336 | | 2 5 6 1 | 1 1 1 2 | 33 7 | 1808 | 0.004577 | | 2 5 6 1 | 1 2 1 2 | 33 8 | 1809 | -0.007339 | | 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | 0.005571 | | 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.011523 | | 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004352 | | 3 5 7 1 | 1 1 1 2 | 35 7 | 1875 | -0.004577 | | 3 5 7 1 | 1 2 1 2 | 35 8 | 1876 | 0.007339 | | 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | -0.005571 | | 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.011523 | | 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004352 | | 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | 0.015848 | | 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | 0.012852 | | 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | 0.010914 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.020018 | | 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | 0.015226 | | 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.015848 | | 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | -0.012852 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.020018 | | 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | -0.015226 | | 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | -0.010914 | | 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | 0.008507 | | 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | -0.004276 | | 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.008507 | | 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | 0.004276 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.006777 | | 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | 0.014964 | | 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | -0.004068 | | 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | 0.007625 | | 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.007625 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.006777 | | 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.014964 | | 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.004068 | | 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | 0.006593 | | 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | 0.004550 | | 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | 0.004916 | | 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | 0.006352 | | 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | -0.004349 | | 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | -0.006147 | | 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | -0.006593 | | 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | -0.004916 | | 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | -0.006352 | | 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | 0.004550 | | 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | 0.004349 | | 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | -0.006147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.004051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2748 % Double Excitation Contribution : 1.7252 % ||T1||/||T2|| : 7.5474 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 | | 0.275732 | | 5 5 | 1 2 | 26 | | -0.412151 | | 6 6 | 1 1 | 32 | | 0.590795 | | 7 7 | 1 1 | 34 | | 0.590795 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | 0.028722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3433 % Double Excitation Contribution : 2.6567 % ||T1||/||T2|| : 6.0532 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 | | -0.227476 | | 2 2 | 1 1 | 16 | | 0.240758 | | 3 3 | 1 1 | 18 | | 0.240758 | | 5 5 | 1 2 | 26 | | 0.805257 | | 6 6 | 1 1 | 32 | | 0.277890 | | 7 7 | 1 1 | 34 | | 0.277890 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.044584 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.044584 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.034452 | | 1 5 5 1 | 2 1 2 3 | 29 13 | 1692 | 0.033080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197325 Printed all double excitations greater than 0.032598 -------------------------- 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 1.2083040725 32.8796263603 2 1.2720237607 34.6135272767 3 1.5167236208 41.2721491853 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.156443102606175 @@ 1 2 -196.092723414442560 @@ 1 3 -195.848023554366790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7241 % Double Excitation Contribution (+/-): 0.1166 % / 0.1593 % ||T1||/||T2|| : 19.0112 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 | | 0.675508 | | 7 7 | 1 1 | 34 | | 0.675508 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.012780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6424 % Double Excitation Contribution (+/-): 0.1103 % / 0.2473 % ||T1||/||T2|| : 16.6937 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 | | -0.698659 | | 7 7 | 1 1 | 34 | | 0.698659 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015481 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.012183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199642 Printed all double excitations greater than 0.011959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3299 % Double Excitation Contribution (+/-): 0.2009 % / 0.4692 % ||T1||/||T2|| : 12.1750 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 | | -0.505607 | | 5 5 | 1 2 | 26 | | 0.822565 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.020325 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.020325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016372 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7486059243 20.3706034291 2 1.6911095134 46.0174307109 3 1.7772204623 48.3606288254 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.616141250804702 @@ 2 2 -195.673637661722722 @@ 2 3 -195.587526712847762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9127 % Double Excitation Contribution : 2.0873 % ||T1||/||T2|| : 6.8491 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 | | 0.987912 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033410 | | 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.030362 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.048301 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.032298 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.057019 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.051539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 46.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3843 % Double Excitation Contribution : 1.6157 % ||T1||/||T2|| : 7.8033 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 | | 0.960913 | | 5 6 | 2 1 | 18 | | 0.212180 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | 0.025546 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.036098 | | 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | 0.025877 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.038962 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031173 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.029961 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.031253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6396 % Double Excitation Contribution : 1.3604 % ||T1||/||T2|| : 8.5151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.245539 | | 2 1 | 1 3 | 5 | | -0.199305 | | 5 6 | 2 1 | 18 | | 0.932424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 2 | 1 10 | 208 | -0.006237 | | 2 1 1 1 | 2 1 3 3 | 6 11 | 236 | -0.008163 | | 2 1 1 1 | 1 3 1 3 | 1 13 | 277 | 0.005923 | | 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.006164 | | 1 1 2 1 | 1 1 1 3 | 7 11 | 237 | -0.005619 | | 1 1 2 1 | 2 4 1 3 | 8 14 | 307 | 0.011523 | | 4 1 3 1 | 1 1 1 3 | 12 11 | 242 | -0.012434 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.007572 | | 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.005275 | | 6 1 5 1 | 2 5 1 2 | 14 10 | 221 | 0.010302 | | 6 1 5 1 | 2 1 1 3 | 14 11 | 244 | -0.012309 | | 6 1 5 1 | 2 4 1 3 | 14 14 | 313 | -0.005950 | | 5 1 6 1 | 2 4 1 2 | 18 9 | 202 | 0.011648 | | 5 1 6 1 | 3 5 1 2 | 19 10 | 226 | 0.011285 | | 5 1 6 1 | 5 5 1 2 | 21 10 | 228 | 0.008226 | | 2 3 1 3 | 2 2 2 1 | 4 19 | 418 | -0.005988 | | 5 3 6 3 | 5 1 1 1 | 21 18 | 412 | 0.011523 | | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.010485 | | 2 5 1 5 | 2 1 1 2 | 2 26 | 577 | -0.004925 | | 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.008159 | | 2 5 1 5 | 1 3 1 2 | 1 28 | 622 | -0.019476 | | 2 5 1 5 | 1 3 2 2 | 3 28 | 624 | -0.004896 | | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.008562 | | 2 5 1 5 | 2 4 1 2 | 2 29 | 646 | -0.014255 | | 2 5 1 5 | 1 4 2 2 | 3 29 | 647 | -0.004679 | | 2 5 1 5 | 2 4 2 2 | 4 29 | 648 | -0.014116 | | 2 5 1 5 | 2 6 1 2 | 2 31 | 692 | -0.011239 | | 1 5 2 5 | 5 4 1 1 | 11 23 | 517 | 0.005519 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.006725 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 606 | 0.007378 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 607 | -0.009086 | | 1 5 2 5 | 5 2 1 2 | 11 27 | 609 | 0.004821 | | 1 5 2 5 | 2 3 1 2 | 8 28 | 629 | -0.011118 | | 1 5 2 5 | 2 6 1 2 | 8 31 | 698 | 0.005888 | | 4 5 3 5 | 1 4 1 2 | 12 29 | 656 | 0.006462 | | 6 5 5 5 | 1 2 1 2 | 13 27 | 611 | 0.007007 | | 6 5 5 5 | 1 2 2 2 | 15 27 | 613 | 0.008160 | | 6 5 5 5 | 1 4 1 2 | 13 29 | 657 | 0.004981 | | 6 5 5 5 | 2 4 1 2 | 14 29 | 658 | 0.005291 | | 6 5 5 5 | 2 6 2 2 | 16 31 | 706 | -0.006420 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.012076 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.019096 | | 5 5 6 5 | 2 1 1 2 | 18 26 | 593 | -0.007031 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.013537 | | 5 5 6 5 | 4 3 1 2 | 20 28 | 641 | -0.007902 | | 5 5 6 5 | 5 3 1 2 | 21 28 | 642 | 0.005450 | | 5 5 6 5 | 2 4 1 2 | 18 29 | 662 | 0.021948 | | 5 5 6 5 | 3 4 1 2 | 19 29 | 663 | -0.006717 | | 5 5 6 5 | 4 4 1 2 | 20 29 | 664 | 0.016987 | | 5 5 6 5 | 5 6 1 2 | 21 31 | 711 | 0.007834 | | 2 6 1 6 | 1 1 1 1 | 1 32 | 714 | -0.005667 | | 2 6 1 6 | 1 1 2 1 | 3 32 | 716 | 0.009638 | | 2 6 1 6 | 1 1 3 1 | 5 32 | 718 | 0.010084 | | 6 6 5 6 | 1 1 1 1 | 13 32 | 726 | -0.004910 | | 6 6 5 6 | 1 1 2 1 | 15 32 | 728 | -0.005275 | | 5 6 6 6 | 3 1 1 1 | 19 32 | 732 | -0.011820 | | 5 6 6 6 | 4 1 1 1 | 20 32 | 733 | 0.005465 | | 5 6 6 6 | 5 1 1 1 | 21 32 | 734 | -0.010764 | | 5 6 6 6 | 6 1 1 1 | 22 32 | 735 | 0.005392 | | 6 7 5 7 | 1 2 2 1 | 15 35 | 797 | 0.011239 | | 5 7 6 7 | 5 2 1 1 | 21 35 | 803 | -0.005066 | | 8 7 5 5 | 1 2 1 2 | 8 16 | 1008 | 0.004896 | | 4 5 1 7 | 1 2 2 1 | 2 19 | 1041 | -0.005998 | | 4 5 1 7 | 1 2 3 1 | 3 19 | 1042 | -0.005985 | | 3 5 2 7 | 1 1 1 1 | 4 18 | 1030 | 0.004680 | | 3 5 2 7 | 1 3 1 1 | 4 20 | 1056 | -0.005115 | | 2 5 3 7 | 1 1 1 1 | 6 18 | 1032 | 0.004947 | | 2 5 3 7 | 1 2 1 1 | 6 19 | 1045 | 0.006023 | | 6 5 7 7 | 2 2 1 1 | 13 19 | 1052 | -0.005938 | | 6 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.008102 | | 6 5 1 1 | 1 1 3 3 | 5 13 | 1385 | 0.015108 | | 5 5 2 1 | 4 3 1 2 | 10 9 | 1298 | 0.005399 | | 5 5 2 1 | 1 6 1 2 | 7 12 | 1364 | -0.015906 | | 5 5 2 1 | 2 6 1 2 | 8 12 | 1365 | 0.010839 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.005079 | | 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.012204 | | 5 5 2 1 | 4 1 1 3 | 10 13 | 1390 | 0.018967 | | 5 5 2 1 | 5 1 1 3 | 11 13 | 1391 | -0.012071 | | 5 5 2 1 | 6 1 1 3 | 12 13 | 1392 | 0.015227 | | 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | 0.014887 | | 2 5 5 1 | 2 4 2 2 | 17 10 | 1328 | 0.005015 | | 2 5 5 1 | 1 5 1 2 | 14 11 | 1348 | -0.005966 | | 2 5 5 1 | 1 3 2 3 | 16 15 | 1442 | -0.004734 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.004796 | | 1 5 6 1 | 3 5 1 2 | 20 11 | 1354 | -0.006697 | | 1 5 6 1 | 1 6 1 2 | 18 12 | 1375 | 0.019601 | | 1 5 6 1 | 3 6 1 2 | 20 12 | 1377 | 0.015708 | | 5 6 2 2 | 3 2 1 1 | 9 20 | 1550 | 0.004734 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.008538 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | -0.006399 | | 6 1 1 5 | 2 2 1 2 | 2 29 | 1750 | -0.005496 | | 6 1 1 5 | 2 3 1 2 | 2 30 | 1773 | -0.009156 | | 6 1 1 5 | 2 4 1 2 | 2 31 | 1796 | 0.004732 | | 5 1 2 5 | 6 2 1 2 | 12 29 | 1760 | 0.006267 | | 5 1 2 5 | 3 3 1 2 | 9 30 | 1780 | -0.004725 | | 5 1 2 5 | 4 3 1 2 | 10 30 | 1781 | -0.017472 | | 5 1 2 5 | 6 3 1 2 | 12 30 | 1783 | 0.005532 | | 5 1 2 5 | 2 4 1 2 | 8 31 | 1802 | 0.007106 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.006462 | | 2 1 5 5 | 2 4 1 1 | 15 26 | 1694 | 0.007981 | | 2 1 5 5 | 2 3 1 2 | 15 30 | 1786 | -0.019648 | | 2 1 5 5 | 2 3 2 2 | 17 30 | 1788 | -0.016904 | | 1 1 6 5 | 4 3 1 1 | 21 25 | 1677 | 0.006554 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | -0.004848 | | 1 1 6 5 | 1 2 1 2 | 18 29 | 1766 | -0.020171 | | 1 1 6 5 | 4 5 1 2 | 21 32 | 1838 | 0.016719 | | 4 1 7 5 | 1 2 1 2 | 23 29 | 1771 | -0.008281 | | 6 2 1 6 | 1 1 2 1 | 3 33 | 1843 | 0.006712 | | 6 2 1 6 | 1 1 3 1 | 5 33 | 1845 | 0.006793 | | 8 2 3 6 | 1 1 1 1 | 13 33 | 1853 | 0.011083 | | 2 2 5 6 | 2 1 2 1 | 17 33 | 1857 | -0.004967 | | 1 2 6 6 | 1 1 1 1 | 18 33 | 1858 | 0.010585 | | 1 2 6 6 | 3 1 1 1 | 20 33 | 1860 | 0.010967 | | 6 3 1 7 | 1 2 1 1 | 1 36 | 1910 | 0.007106 | | 1 3 6 7 | 1 1 1 1 | 18 35 | 1904 | 0.004732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.004665 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7127788159 19.3956982162 2 1.6515136258 44.9399717995 3 1.7149267878 46.6655317161 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.651968359245245 @@ 2 2 -195.713233549351514 @@ 2 3 -195.649820387297893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3200 % Double Excitation Contribution (+/-): 0.2166 % / 0.4634 % ||T1||/||T2|| : 12.0858 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 | | 0.992852 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.028920 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.024221 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5292 % Double Excitation Contribution (+/-): 0.1330 % / 0.3377 % ||T1||/||T2|| : 14.5404 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 | | 0.922089 | | 5 6 | 2 1 | 18 | | -0.321822 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.016175 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.014447 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.014515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5360 % Double Excitation Contribution (+/-): 0.1447 % / 0.3194 % ||T1||/||T2|| : 14.6458 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 | | 0.323639 | | 5 6 | 2 1 | 18 | | 0.931820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 2 | 1 10 | (-) 208 | -0.003167 | | 2 1 1 1 | 1 3 1 3 | 1 13 | (+) 277 | 0.006888 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | 0.004652 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | -0.005116 | | 1 1 2 1 | 1 1 1 3 | 7 11 | (-) 237 | -0.003049 | | 1 1 2 1 | 2 4 1 3 | 8 14 | (+) 307 | 0.003889 | | 1 1 2 1 | 2 4 1 3 | 8 14 | (-) 307 | 0.005654 | | 4 1 3 1 | 1 1 1 3 | 12 11 | (+) 242 | -0.002789 | | 6 1 5 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003616 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.003755 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | -0.004371 | | 6 1 5 1 | 2 4 1 3 | 14 14 | (-) 313 | -0.002948 | | 5 1 6 1 | 2 2 1 2 | 18 7 | (-) 156 | 0.003552 | | 5 1 6 1 | 4 2 1 2 | 20 7 | (+) 158 | -0.002809 | | 5 1 6 1 | 4 2 1 2 | 20 7 | (-) 158 | 0.002824 | | 5 1 6 1 | 2 4 1 2 | 18 9 | (-) 202 | 0.005611 | | 5 1 6 1 | 3 2 1 3 | 19 12 | (+) 272 | -0.007068 | | 2 2 1 2 | 2 1 1 1 | 2 16 | (+) 347 | -0.003033 | | 2 3 1 3 | 2 2 2 1 | 4 19 | (-) 418 | -0.002949 | | 5 3 6 3 | 5 1 1 1 | 21 18 | (+) 412 | 0.003889 | | 5 3 6 3 | 5 1 1 1 | 21 18 | (-) 412 | 0.005654 | | 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | -0.003883 | | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.006088 | | 2 5 1 5 | 1 1 2 2 | 3 26 | (+) 578 | -0.004031 | | 2 5 1 5 | 1 1 2 2 | 3 26 | (-) 578 | 0.004846 | | 2 5 1 5 | 1 2 2 2 | 3 27 | (-) 601 | 0.002869 | | 2 5 1 5 | 2 2 2 2 | 4 27 | (+) 602 | -0.004340 | | 2 5 1 5 | 2 4 1 2 | 2 29 | (+) 646 | -0.005979 | | 2 5 1 5 | 2 4 1 2 | 2 29 | (-) 646 | 0.006710 | | 2 5 1 5 | 2 4 2 2 | 4 29 | (+) 648 | -0.005068 | | 2 5 1 5 | 2 4 2 2 | 4 29 | (-) 648 | 0.006723 | | 2 5 1 5 | 2 6 1 2 | 2 31 | (+) 692 | -0.003160 | | 2 5 1 5 | 2 6 1 2 | 2 31 | (-) 692 | -0.005562 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.004232 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 606 | -0.003568 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (+) 607 | 0.002900 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 607 | 0.003672 | | 1 5 2 5 | 5 2 1 2 | 11 27 | (+) 609 | -0.006299 | | 1 5 2 5 | 2 3 1 2 | 8 28 | (+) 629 | -0.005719 | | 1 5 2 5 | 2 3 1 2 | 8 28 | (-) 629 | 0.005509 | | 4 5 3 5 | 1 1 1 2 | 12 26 | (-) 587 | 0.007231 | | 4 5 3 5 | 1 4 1 2 | 12 29 | (-) 656 | -0.002919 | | 6 5 5 5 | 1 6 2 1 | 15 25 | (+) 567 | 0.002888 | | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 611 | 0.009090 | | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 611 | -0.003559 | | 6 5 5 5 | 2 2 1 2 | 14 27 | (+) 612 | -0.008458 | | 6 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.003751 | | 6 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | -0.004073 | | 6 5 5 5 | 1 3 2 2 | 15 28 | (-) 636 | -0.002973 | | 6 5 5 5 | 2 3 2 2 | 16 28 | (+) 637 | 0.003744 | | 6 5 5 5 | 2 4 1 2 | 14 29 | (-) 658 | -0.002817 | | 6 5 5 5 | 2 6 2 2 | 16 31 | (-) 706 | 0.003114 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (+) 571 | -0.004840 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.006040 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.006359 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.005844 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.008141 | | 5 5 6 5 | 2 3 1 2 | 18 28 | (+) 639 | -0.002975 | | 5 5 6 5 | 4 3 1 2 | 20 28 | (+) 641 | -0.003335 | | 5 5 6 5 | 4 3 1 2 | 20 28 | (-) 641 | 0.003663 | | 5 5 6 5 | 2 4 1 2 | 18 29 | (-) 662 | -0.005389 | | 5 5 6 5 | 4 4 1 2 | 20 29 | (+) 664 | 0.005617 | | 5 5 6 5 | 4 4 1 2 | 20 29 | (-) 664 | -0.007976 | | 5 5 6 5 | 5 6 1 2 | 21 31 | (+) 711 | 0.002926 | | 5 5 6 5 | 5 6 1 2 | 21 31 | (-) 711 | -0.004217 | | 8 5 7 5 | 1 3 1 1 | 23 22 | (+) 506 | -0.002852 | | 8 5 7 5 | 1 2 1 2 | 23 27 | (+) 621 | -0.003626 | | 2 6 1 6 | 1 1 1 1 | 1 32 | (-) 714 | 0.002842 | | 2 6 1 6 | 1 1 2 1 | 3 32 | (+) 716 | 0.004446 | | 2 6 1 6 | 1 1 2 1 | 3 32 | (-) 716 | -0.004601 | | 2 6 1 6 | 1 1 3 1 | 5 32 | (+) 718 | 0.004380 | | 2 6 1 6 | 1 1 3 1 | 5 32 | (-) 718 | -0.005033 | | 6 6 5 6 | 1 1 1 1 | 13 32 | (+) 726 | -0.002981 | | 5 6 6 6 | 3 1 1 1 | 19 32 | (-) 732 | 0.004698 | | 5 6 6 6 | 5 1 1 1 | 21 32 | (+) 734 | -0.004779 | | 5 6 6 6 | 5 1 1 1 | 21 32 | (-) 734 | 0.005382 | | 6 7 5 7 | 1 2 2 1 | 15 35 | (+) 797 | 0.003160 | | 6 7 5 7 | 1 2 2 1 | 15 35 | (-) 797 | 0.005562 | | 7 4 6 2 | 1 1 1 1 | 10 7 | (+) 893 | 0.005325 | | 2 1 3 3 | 2 2 1 1 | 7 9 | (+) 916 | -0.007182 | | 6 1 7 3 | 2 3 1 1 | 13 10 | (+) 935 | -0.002978 | | 8 8 5 6 | 1 1 1 1 | 8 17 | (+) 1021 | 0.005564 | | 7 8 6 6 | 1 1 1 1 | 10 17 | (+) 1023 | -0.003076 | | 4 5 1 7 | 1 2 2 1 | 2 19 | (-) 1041 | 0.003023 | | 4 5 1 7 | 1 2 3 1 | 3 19 | (-) 1042 | 0.002989 | | 2 5 3 7 | 1 2 1 1 | 6 19 | (-) 1045 | -0.002990 | | 6 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.004076 | | 6 5 1 1 | 1 1 3 3 | 5 13 | (-) 1385 | -0.007898 | | 5 5 2 1 | 4 3 1 2 | 10 9 | (-) 1298 | 0.003001 | | 5 5 2 1 | 1 6 1 2 | 7 12 | (-) 1364 | 0.004200 | | 5 5 2 1 | 2 6 1 2 | 8 12 | (-) 1365 | -0.005217 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.008306 | | 5 5 2 1 | 4 1 1 3 | 10 13 | (-) 1390 | -0.008610 | | 5 5 2 1 | 5 1 1 3 | 11 13 | (-) 1391 | 0.006348 | | 5 5 2 1 | 6 1 1 3 | 12 13 | (-) 1392 | -0.007427 | | 8 5 3 1 | 1 6 1 2 | 13 12 | (-) 1370 | -0.009067 | | 1 5 6 1 | 1 6 1 2 | 18 12 | (-) 1375 | -0.009744 | | 1 5 6 1 | 3 6 1 2 | 20 12 | (+) 1377 | 0.006902 | | 1 5 6 1 | 3 6 1 2 | 20 12 | (-) 1377 | -0.007994 | | 1 5 6 1 | 3 1 1 3 | 20 13 | (+) 1400 | -0.003017 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.006197 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (+) 1680 | 0.003310 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.005315 | | 6 1 1 5 | 1 1 3 2 | 5 28 | (-) 1730 | -0.004518 | | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.004020 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.004771 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.005460 | | 6 1 1 5 | 2 3 1 2 | 2 30 | (-) 1773 | 0.004226 | | 5 1 2 5 | 1 3 1 1 | 7 25 | (-) 1663 | -0.003405 | | 5 1 2 5 | 3 3 1 1 | 9 25 | (-) 1665 | -0.003426 | | 5 1 2 5 | 5 5 1 1 | 11 27 | (-) 1713 | 0.003115 | | 5 1 2 5 | 4 1 1 2 | 10 28 | (-) 1735 | -0.002742 | | 5 1 2 5 | 6 1 1 2 | 12 28 | (-) 1737 | -0.002882 | | 5 1 2 5 | 3 3 1 2 | 9 30 | (+) 1780 | -0.003944 | | 5 1 2 5 | 4 3 1 2 | 10 30 | (-) 1781 | 0.008750 | | 5 1 2 5 | 6 3 1 2 | 12 30 | (-) 1783 | -0.002815 | | 5 1 2 5 | 2 4 1 2 | 8 31 | (-) 1802 | 0.003579 | | 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.005178 | | 2 1 5 5 | 2 4 1 1 | 15 26 | (-) 1694 | 0.004392 | | 2 1 5 5 | 2 3 1 2 | 15 30 | (-) 1786 | 0.006481 | | 2 1 5 5 | 1 3 2 2 | 16 30 | (+) 1787 | 0.003894 | | 2 1 5 5 | 2 3 2 2 | 17 30 | (+) 1788 | -0.006767 | | 2 1 5 5 | 2 3 2 2 | 17 30 | (-) 1788 | 0.008192 | | 2 1 5 5 | 2 5 1 2 | 15 32 | (-) 1832 | 0.002879 | | 1 1 6 5 | 4 3 1 1 | 21 25 | (-) 1677 | 0.003788 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (+) 1678 | 0.003038 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.004576 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | 0.012837 | | 1 1 6 5 | 4 5 1 2 | 21 32 | (-) 1838 | -0.005441 | | 4 1 7 5 | 1 2 1 2 | 23 29 | (-) 1771 | 0.003851 | | 6 2 1 6 | 1 1 2 1 | 3 33 | (-) 1843 | -0.003443 | | 6 2 1 6 | 1 1 3 1 | 5 33 | (-) 1845 | -0.003298 | | 8 2 3 6 | 1 1 1 1 | 13 33 | (+) 1853 | 0.002775 | | 8 2 3 6 | 1 1 1 1 | 13 33 | (-) 1853 | -0.005096 | | 1 2 6 6 | 1 1 1 1 | 18 33 | (-) 1858 | -0.005525 | | 1 2 6 6 | 3 1 1 1 | 20 33 | (+) 1860 | 0.005582 | | 1 2 6 6 | 3 1 1 1 | 20 33 | (-) 1860 | -0.005387 | | 6 3 1 7 | 1 2 1 1 | 1 36 | (-) 1910 | 0.003579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.002725 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7486059243 20.3706034291 2 1.6911095134 46.0174307109 3 1.7772204623 48.3606288254 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.616141250804674 @@ 3 2 -195.673637661722722 @@ 3 3 -195.587526712847762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9127 % Double Excitation Contribution : 2.0873 % ||T1||/||T2|| : 6.8491 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 | | 0.987912 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.051539 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.032298 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.057019 | | 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.030362 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033410 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.048301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 46.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3843 % Double Excitation Contribution : 1.6157 % ||T1||/||T2|| : 7.8033 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 | | 0.960913 | | 5 7 | 2 1 | 19 | | 0.212180 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | 0.025877 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.036098 | | 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | 0.025546 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.038962 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031253 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.029961 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.031173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6396 % Double Excitation Contribution : 1.3604 % ||T1||/||T2|| : 8.5151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.245539 | | 3 1 | 1 3 | 5 | | -0.199305 | | 5 7 | 2 1 | 19 | | 0.932424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 2 | 3 10 | 210 | -0.006237 | | 3 1 1 1 | 1 2 2 3 | 3 12 | 256 | 0.010302 | | 3 1 1 1 | 1 3 1 3 | 1 13 | 277 | -0.012309 | | 3 1 1 1 | 1 3 2 3 | 3 13 | 279 | -0.012434 | | 4 1 2 1 | 1 1 1 3 | 7 11 | 237 | 0.011523 | | 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.005275 | | 1 1 3 1 | 1 2 1 3 | 8 12 | 261 | 0.008226 | | 1 1 3 1 | 3 2 1 3 | 10 12 | 263 | 0.011285 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.007572 | | 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.006164 | | 7 1 5 1 | 1 1 2 3 | 15 11 | 245 | -0.005988 | | 7 1 5 1 | 1 4 2 3 | 15 14 | 314 | 0.005923 | | 5 1 7 1 | 1 4 1 2 | 18 9 | 202 | 0.011648 | | 5 1 7 1 | 1 2 1 3 | 18 12 | 271 | -0.008163 | | 5 1 7 1 | 2 2 1 3 | 19 12 | 272 | -0.005619 | | 5 1 7 1 | 3 5 1 3 | 20 15 | 342 | -0.011523 | | 3 2 1 2 | 1 1 3 1 | 5 16 | 350 | 0.005950 | | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.013537 | | 3 5 1 5 | 2 4 1 2 | 2 29 | 646 | 0.008160 | | 3 5 1 5 | 2 4 2 2 | 4 29 | 648 | 0.007007 | | 3 5 1 5 | 1 6 1 2 | 1 31 | 691 | 0.006462 | | 3 5 1 5 | 2 6 1 2 | 2 31 | 692 | 0.004981 | | 3 5 1 5 | 1 6 2 2 | 3 31 | 693 | 0.005291 | | 4 5 2 5 | 1 6 1 2 | 7 31 | 697 | 0.016987 | | 1 5 3 5 | 4 4 1 1 | 11 23 | 517 | 0.005519 | | 1 5 3 5 | 5 1 1 2 | 12 26 | 587 | 0.011239 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.012076 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.019096 | | 1 5 3 5 | 2 3 1 2 | 9 28 | 630 | -0.007031 | | 1 5 3 5 | 2 5 1 2 | 9 30 | 676 | -0.007902 | | 1 5 3 5 | 3 5 1 2 | 10 30 | 677 | 0.005450 | | 1 5 3 5 | 2 6 1 2 | 9 31 | 699 | 0.021948 | | 1 5 3 5 | 3 6 1 2 | 10 31 | 700 | -0.006717 | | 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.008159 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.010485 | | 7 5 5 5 | 2 2 2 2 | 16 27 | 614 | -0.004925 | | 7 5 5 5 | 1 4 1 2 | 13 29 | 657 | -0.019476 | | 7 5 5 5 | 1 4 2 2 | 15 29 | 659 | 0.004896 | | 7 5 5 5 | 2 5 1 2 | 14 30 | 681 | -0.014116 | | 7 5 5 5 | 2 5 2 2 | 16 30 | 683 | -0.014255 | | 8 5 6 5 | 1 5 1 2 | 17 30 | 684 | -0.004679 | | 5 5 7 5 | 3 1 1 2 | 20 26 | 595 | -0.005066 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.006725 | | 5 5 7 5 | 3 3 1 2 | 20 28 | 641 | 0.007378 | | 5 5 7 5 | 4 3 1 2 | 21 28 | 642 | -0.009086 | | 5 5 7 5 | 6 3 1 2 | 23 28 | 644 | 0.004821 | | 5 5 7 5 | 1 4 1 2 | 18 29 | 662 | -0.011118 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.008562 | | 3 6 1 6 | 1 2 3 1 | 5 33 | 741 | -0.006420 | | 1 6 3 6 | 3 2 1 1 | 10 33 | 746 | 0.007834 | | 7 6 5 6 | 2 1 1 1 | 14 32 | 727 | 0.011239 | | 7 6 5 6 | 1 2 1 1 | 13 33 | 749 | -0.005667 | | 7 6 5 6 | 1 2 2 1 | 15 33 | 751 | 0.010084 | | 8 6 6 6 | 1 2 1 1 | 17 33 | 753 | 0.009638 | | 5 6 7 6 | 5 1 1 1 | 22 32 | 735 | -0.005888 | | 3 7 1 7 | 2 1 1 1 | 2 34 | 761 | -0.004910 | | 3 7 1 7 | 2 1 2 1 | 4 34 | 763 | -0.005275 | | 1 7 3 7 | 1 1 1 1 | 8 34 | 767 | -0.010764 | | 1 7 3 7 | 2 1 1 1 | 9 34 | 768 | 0.005392 | | 1 7 3 7 | 3 1 1 1 | 10 34 | 769 | -0.011820 | | 1 7 3 7 | 4 1 1 1 | 11 34 | 770 | 0.005465 | | 2 6 3 5 | 2 2 1 2 | 7 16 | 1007 | 0.004896 | | 8 5 5 6 | 1 6 2 1 | 9 22 | 1087 | -0.005998 | | 7 5 6 6 | 1 5 1 1 | 10 21 | 1075 | 0.004680 | | 6 5 7 6 | 1 5 1 1 | 12 21 | 1077 | 0.004947 | | 6 5 7 6 | 1 6 1 1 | 12 22 | 1090 | -0.006023 | | 4 8 1 7 | 1 1 2 1 | 2 23 | 1093 | -0.005985 | | 7 8 6 7 | 1 1 1 1 | 10 23 | 1101 | 0.005115 | | 6 8 7 7 | 2 1 1 1 | 13 23 | 1104 | -0.005938 | | 7 5 1 1 | 2 1 2 3 | 4 13 | 1384 | -0.005966 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.005079 | | 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | 0.014887 | | 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.012204 | | 7 5 1 1 | 2 3 1 3 | 2 15 | 1428 | 0.018967 | | 7 5 1 1 | 2 5 3 3 | 6 17 | 1478 | 0.004734 | | 8 5 2 1 | 1 6 1 2 | 7 12 | 1364 | 0.005015 | | 5 5 3 1 | 3 3 1 2 | 10 9 | 1298 | 0.005399 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.004796 | | 5 5 3 1 | 5 1 1 3 | 12 13 | 1392 | -0.006697 | | 5 5 3 1 | 1 2 1 3 | 8 14 | 1411 | 0.015708 | | 5 5 3 1 | 3 2 1 3 | 10 14 | 1413 | 0.019601 | | 4 5 6 1 | 1 2 1 3 | 18 14 | 1421 | 0.015108 | | 1 5 7 1 | 5 4 1 2 | 23 10 | 1334 | 0.004734 | | 1 5 7 1 | 1 1 1 3 | 19 13 | 1399 | 0.008102 | | 1 5 7 1 | 2 1 1 3 | 20 13 | 1400 | -0.015906 | | 1 5 7 1 | 3 1 1 3 | 21 13 | 1401 | 0.010839 | | 1 5 7 1 | 4 2 1 3 | 22 14 | 1425 | -0.012071 | | 1 5 7 1 | 5 2 1 3 | 23 14 | 1426 | 0.015227 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.008538 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | -0.004848 | | 7 1 1 5 | 1 1 3 2 | 5 28 | 1730 | 0.007106 | | 7 1 1 5 | 2 4 1 2 | 2 31 | 1796 | 0.006267 | | 7 1 1 5 | 2 5 1 2 | 2 32 | 1819 | 0.005532 | | 7 1 1 5 | 1 5 3 2 | 5 32 | 1822 | -0.016904 | | 8 1 2 5 | 1 5 1 2 | 7 32 | 1824 | -0.019648 | | 5 1 3 5 | 1 4 1 2 | 8 31 | 1802 | -0.020171 | | 5 1 3 5 | 6 4 1 2 | 13 31 | 1807 | -0.009156 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.006462 | | 3 1 5 5 | 2 4 1 1 | 15 26 | 1694 | 0.007981 | | 3 1 5 5 | 2 3 2 2 | 17 30 | 1788 | -0.005496 | | 3 1 5 5 | 2 4 1 2 | 15 31 | 1809 | -0.008281 | | 3 1 5 5 | 2 5 1 2 | 15 32 | 1832 | -0.004732 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | -0.006399 | | 1 1 7 5 | 5 3 1 1 | 23 25 | 1679 | 0.006554 | | 1 1 7 5 | 4 5 1 1 | 22 27 | 1724 | 0.004732 | | 1 1 7 5 | 4 4 1 2 | 22 31 | 1816 | -0.004725 | | 1 1 7 5 | 5 4 1 2 | 23 31 | 1817 | -0.017472 | | 1 1 7 5 | 3 5 1 2 | 21 32 | 1838 | -0.007106 | | 5 2 3 6 | 4 2 1 1 | 11 34 | 1874 | 0.016719 | | 3 2 5 6 | 1 2 2 1 | 16 34 | 1879 | 0.006793 | | 4 2 6 6 | 1 2 1 1 | 18 34 | 1881 | 0.006712 | | 7 3 1 7 | 1 1 2 1 | 3 35 | 1889 | 0.011083 | | 5 3 3 7 | 1 1 1 1 | 8 35 | 1894 | 0.010967 | | 5 3 3 7 | 2 1 1 1 | 9 35 | 1895 | -0.004967 | | 5 3 3 7 | 3 1 1 1 | 10 35 | 1896 | 0.010585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.004665 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7127788159 19.3956982162 2 1.6515136258 44.9399717995 3 1.7149267878 46.6655317161 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.651968359245245 @@ 3 2 -195.713233549351514 @@ 3 3 -195.649820387297893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3200 % Double Excitation Contribution (+/-): 0.2166 % / 0.4634 % ||T1||/||T2|| : 12.0858 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 | | 0.992852 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025216 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.028920 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.024221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5292 % Double Excitation Contribution (+/-): 0.1330 % / 0.3377 % ||T1||/||T2|| : 14.5404 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 | | 0.922089 | | 5 7 | 2 1 | 19 | | -0.321822 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.016175 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.014515 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.014447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5360 % Double Excitation Contribution (+/-): 0.1447 % / 0.3194 % ||T1||/||T2|| : 14.6458 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 | | 0.323639 | | 5 7 | 2 1 | 19 | | 0.931820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 2 | 3 10 | (-) 210 | -0.003167 | | 3 1 1 1 | 1 3 2 3 | 3 13 | (+) 279 | -0.002789 | | 4 1 2 1 | 1 1 1 3 | 7 11 | (+) 237 | 0.003889 | | 4 1 2 1 | 1 1 1 3 | 7 11 | (-) 237 | 0.005654 | | 1 1 3 1 | 4 3 1 2 | 11 8 | (+) 172 | 0.003755 | | 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | -0.004371 | | 1 1 3 1 | 1 4 1 3 | 8 14 | (+) 307 | -0.007068 | | 7 1 5 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003616 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.004652 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | -0.005116 | | 7 1 5 1 | 1 1 2 3 | 15 11 | (-) 245 | -0.002949 | | 7 1 5 1 | 1 4 2 3 | 15 14 | (+) 314 | 0.006888 | | 5 1 7 1 | 1 2 1 2 | 18 7 | (-) 156 | 0.002824 | | 5 1 7 1 | 3 2 1 2 | 20 7 | (-) 158 | 0.003552 | | 5 1 7 1 | 1 4 1 2 | 18 9 | (-) 202 | 0.005611 | | 5 1 7 1 | 2 2 1 3 | 19 12 | (-) 272 | -0.003049 | | 5 1 7 1 | 3 5 1 3 | 20 15 | (+) 342 | -0.003889 | | 5 1 7 1 | 3 5 1 3 | 20 15 | (-) 342 | -0.005654 | | 3 2 1 2 | 1 1 3 1 | 5 16 | (-) 350 | 0.002948 | | 7 2 5 2 | 2 2 2 1 | 16 17 | (+) 384 | -0.003033 | | 3 5 1 5 | 2 4 1 1 | 2 23 | (+) 508 | -0.002852 | | 3 5 1 5 | 2 2 2 2 | 4 27 | (+) 602 | 0.002888 | | 3 5 1 5 | 1 3 1 2 | 1 28 | (-) 622 | 0.007231 | | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.008141 | | 3 5 1 5 | 2 4 1 2 | 2 29 | (+) 646 | 0.003751 | | 3 5 1 5 | 2 4 1 2 | 2 29 | (-) 646 | -0.004073 | | 3 5 1 5 | 2 4 2 2 | 4 29 | (+) 648 | 0.009090 | | 3 5 1 5 | 2 4 2 2 | 4 29 | (-) 648 | -0.003559 | | 3 5 1 5 | 1 4 3 2 | 5 29 | (+) 649 | -0.008458 | | 3 5 1 5 | 2 5 2 2 | 4 30 | (-) 671 | -0.002973 | | 3 5 1 5 | 1 5 3 2 | 5 30 | (+) 672 | 0.003744 | | 3 5 1 5 | 1 6 1 2 | 1 31 | (-) 691 | -0.002919 | | 3 5 1 5 | 1 6 2 2 | 3 31 | (-) 693 | -0.002817 | | 4 5 2 5 | 1 5 1 2 | 7 30 | (+) 674 | -0.002975 | | 4 5 2 5 | 1 6 1 2 | 7 31 | (-) 697 | -0.007976 | | 1 5 3 5 | 5 1 1 2 | 12 26 | (+) 587 | 0.003160 | | 1 5 3 5 | 5 1 1 2 | 12 26 | (-) 587 | 0.005562 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 606 | -0.004840 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.006040 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.006359 | | 1 5 3 5 | 5 4 1 2 | 12 29 | (+) 656 | -0.003626 | | 1 5 3 5 | 2 5 1 2 | 9 30 | (+) 676 | -0.003335 | | 1 5 3 5 | 2 5 1 2 | 9 30 | (-) 676 | 0.003663 | | 1 5 3 5 | 2 6 1 2 | 9 31 | (-) 699 | -0.005389 | | 7 5 5 5 | 1 2 1 2 | 13 27 | (+) 611 | -0.004031 | | 7 5 5 5 | 1 2 1 2 | 13 27 | (-) 611 | 0.004846 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | -0.003883 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.006088 | | 7 5 5 5 | 1 3 2 2 | 15 28 | (-) 636 | 0.002869 | | 7 5 5 5 | 2 3 2 2 | 16 28 | (+) 637 | -0.004340 | | 7 5 5 5 | 2 5 1 2 | 14 30 | (+) 681 | -0.005068 | | 7 5 5 5 | 2 5 1 2 | 14 30 | (-) 681 | 0.006723 | | 7 5 5 5 | 2 5 2 2 | 16 30 | (+) 683 | -0.005979 | | 7 5 5 5 | 2 5 2 2 | 16 30 | (-) 683 | 0.006710 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.004232 | | 5 5 7 5 | 3 3 1 2 | 20 28 | (-) 641 | -0.003568 | | 5 5 7 5 | 4 3 1 2 | 21 28 | (+) 642 | 0.002900 | | 5 5 7 5 | 4 3 1 2 | 21 28 | (-) 642 | 0.003672 | | 5 5 7 5 | 6 3 1 2 | 23 28 | (+) 644 | -0.006299 | | 5 5 7 5 | 1 4 1 2 | 18 29 | (-) 662 | 0.005509 | | 3 6 1 6 | 1 2 3 1 | 5 33 | (-) 741 | 0.003114 | | 1 6 3 6 | 3 2 1 1 | 10 33 | (+) 746 | 0.002926 | | 1 6 3 6 | 3 2 1 1 | 10 33 | (-) 746 | -0.004217 | | 7 6 5 6 | 2 1 1 1 | 14 32 | (+) 727 | 0.003160 | | 7 6 5 6 | 2 1 1 1 | 14 32 | (-) 727 | 0.005562 | | 7 6 5 6 | 1 2 1 1 | 13 33 | (-) 749 | 0.002842 | | 7 6 5 6 | 1 2 2 1 | 15 33 | (+) 751 | 0.004380 | | 7 6 5 6 | 1 2 2 1 | 15 33 | (-) 751 | -0.005033 | | 8 6 6 6 | 1 2 1 1 | 17 33 | (+) 753 | 0.004446 | | 8 6 6 6 | 1 2 1 1 | 17 33 | (-) 753 | -0.004601 | | 3 7 1 7 | 2 1 1 1 | 2 34 | (+) 761 | -0.002981 | | 1 7 3 7 | 1 1 1 1 | 8 34 | (-) 767 | 0.005382 | | 1 7 3 7 | 3 1 1 1 | 10 34 | (-) 769 | 0.004698 | | 8 2 5 1 | 1 2 2 3 | 9 6 | (+) 879 | 0.002809 | | 4 1 1 2 | 1 5 3 1 | 3 11 | (+) 938 | 0.005325 | | 2 1 3 2 | 1 1 1 1 | 6 7 | (+) 889 | -0.002978 | | 6 4 7 3 | 2 1 1 1 | 13 12 | (+) 961 | -0.007182 | | 4 5 1 6 | 1 5 1 1 | 1 21 | (+) 1066 | 0.005564 | | 4 5 1 6 | 1 5 3 1 | 3 21 | (+) 1068 | -0.003076 | | 4 5 1 6 | 1 6 1 1 | 1 22 | (+) 1079 | 0.004779 | | 8 5 5 6 | 1 6 2 1 | 9 22 | (-) 1087 | 0.003023 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.005844 | | 7 5 6 6 | 2 5 1 1 | 11 21 | (+) 1076 | 0.005719 | | 6 5 7 6 | 1 5 1 1 | 12 21 | (+) 1077 | -0.005617 | | 6 5 7 6 | 1 6 1 1 | 12 22 | (-) 1090 | 0.002990 | | 4 8 1 7 | 1 1 2 1 | 2 23 | (-) 1093 | 0.002989 | | 7 5 1 1 | 1 2 2 3 | 3 14 | (-) 1406 | -0.009067 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.008306 | | 7 5 1 1 | 2 3 1 3 | 2 15 | (-) 1428 | -0.008610 | | 5 5 3 1 | 3 3 1 2 | 10 9 | (-) 1298 | 0.003001 | | 5 5 3 1 | 1 2 1 3 | 8 14 | (-) 1411 | -0.007994 | | 5 5 3 1 | 3 2 1 3 | 10 14 | (-) 1413 | -0.009744 | | 5 5 3 1 | 3 3 1 3 | 10 15 | (+) 1436 | -0.003017 | | 4 5 6 1 | 1 2 1 3 | 18 14 | (-) 1421 | -0.007898 | | 1 5 7 1 | 1 1 1 3 | 19 13 | (-) 1399 | -0.004076 | | 1 5 7 1 | 2 1 1 3 | 20 13 | (-) 1400 | 0.004200 | | 1 5 7 1 | 3 1 1 3 | 21 13 | (-) 1401 | -0.005217 | | 1 5 7 1 | 4 2 1 3 | 22 14 | (-) 1425 | 0.006348 | | 1 5 7 1 | 5 2 1 3 | 23 14 | (-) 1426 | -0.007427 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.006197 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (+) 1680 | 0.003038 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.004576 | | 7 1 1 5 | 1 1 3 2 | 5 28 | (-) 1730 | 0.003579 | | 7 1 1 5 | 2 3 1 2 | 2 30 | (-) 1773 | -0.002742 | | 7 1 1 5 | 2 5 1 2 | 2 32 | (-) 1819 | -0.002815 | | 7 1 1 5 | 1 5 3 2 | 5 32 | (-) 1822 | 0.008192 | | 8 1 2 5 | 1 3 1 1 | 7 25 | (-) 1663 | -0.003426 | | 8 1 2 5 | 1 5 1 2 | 7 32 | (-) 1824 | 0.006481 | | 5 1 3 5 | 2 3 1 1 | 9 25 | (-) 1665 | -0.003405 | | 5 1 3 5 | 6 5 1 1 | 13 27 | (-) 1715 | 0.003115 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | 0.012837 | | 5 1 3 5 | 6 4 1 2 | 13 31 | (-) 1807 | 0.004226 | | 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.005178 | | 3 1 5 5 | 2 4 1 1 | 15 26 | (-) 1694 | 0.004392 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.005460 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.004020 | | 3 1 5 5 | 2 4 1 2 | 15 31 | (-) 1809 | 0.003851 | | 4 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.004518 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.005315 | | 1 1 7 5 | 5 3 1 1 | 23 25 | (-) 1679 | 0.003788 | | 1 1 7 5 | 5 2 1 2 | 23 29 | (-) 1771 | -0.002882 | | 1 1 7 5 | 4 4 1 2 | 22 31 | (+) 1816 | -0.003944 | | 1 1 7 5 | 5 4 1 2 | 23 31 | (-) 1817 | 0.008750 | | 1 1 7 5 | 3 5 1 2 | 21 32 | (-) 1838 | -0.003579 | | 7 2 1 6 | 1 2 3 1 | 5 34 | (-) 1868 | 0.002879 | | 5 2 3 6 | 4 2 1 1 | 11 34 | (-) 1874 | -0.005441 | | 3 2 5 6 | 1 2 2 1 | 16 34 | (-) 1879 | -0.003298 | | 4 2 6 6 | 1 2 1 1 | 18 34 | (-) 1881 | -0.003443 | | 7 3 1 7 | 1 1 2 1 | 3 35 | (+) 1889 | 0.002775 | | 7 3 1 7 | 1 1 2 1 | 3 35 | (-) 1889 | -0.005096 | | 5 3 3 7 | 1 1 1 1 | 8 35 | (-) 1894 | -0.005387 | | 5 3 3 7 | 3 1 1 1 | 10 35 | (-) 1896 | -0.005525 | | 6 5 3 2 | 1 4 1 1 | 6 10 | (+) 2055 | -0.006902 | | 8 1 1 6 | 1 1 3 1 | 3 18 | (+) 2156 | -0.003310 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.004771 | | 2 1 7 6 | 1 4 1 1 | 12 21 | (+) 2204 | -0.003894 | | 4 4 5 7 | 1 1 2 1 | 9 23 | (+) 2227 | 0.006767 | | 3 4 6 7 | 2 1 1 1 | 11 23 | (+) 2229 | -0.005582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.002725 ******************************************************************************* -------------------------- 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.421 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3120578592 35.7029105133 2 1.3248928295 36.0521678217 3 1.8752830018 51.0290462656 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.052689315913199 @@ 4 2 -196.039854345602748 @@ 4 3 -195.489464173299865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8841 % Double Excitation Contribution : 1.1159 % ||T1||/||T2|| : 9.4135 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 | | -0.699448 | | 7 6 | 1 1 | 10 | | 0.699448 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.009308 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.004616 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.004740 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.008977 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004501 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008977 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.004615 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.004615 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006151 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006151 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.009308 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004501 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.008977 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008977 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.007129 | | 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | -0.004476 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010215 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010215 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004616 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.004740 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.004615 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.004615 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006151 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006151 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010215 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.007129 | | 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | 0.004476 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010215 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006112 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.006112 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007185 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.006112 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006112 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007185 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007185 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007185 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.004708 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.004708 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.004255 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.004255 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005805 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006902 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.009371 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.004255 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.010377 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004708 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.011303 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005805 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | 0.004268 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006902 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009371 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.009238 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.017717 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.004255 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.004708 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.017717 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.009238 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005805 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.011303 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017717 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.017717 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010377 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005805 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | -0.004268 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006550 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.004893 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.004893 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006322 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.006322 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006550 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.004325 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.004893 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.006322 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.004893 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006322 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.004325 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.006108 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.006108 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006108 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.006108 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.012224 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012644 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.014067 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006230 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014104 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.011143 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012644 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009351 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008218 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014104 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.012224 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.011418 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014032 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006230 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014104 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.011418 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009351 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008218 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014104 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014032 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.011143 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.014067 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.008032 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007035 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005322 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009836 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.004362 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007035 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.009561 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.006513 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009878 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.011004 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005322 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.006513 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011108 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004331 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.011004 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.004255 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.004362 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.009561 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009836 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011108 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.006513 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009878 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.008032 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.006513 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004331 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.004255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.004225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8211 % Double Excitation Contribution : 1.1789 % ||T1||/||T2|| : 9.1557 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 | | 0.700589 | | 7 6 | 1 1 | 10 | | 0.700589 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.022348 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.022348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.0290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2987 % Double Excitation Contribution : 2.7013 % ||T1||/||T2|| : 6.0016 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 | | 0.695813 | | 3 2 | 1 1 | 4 | | 0.695813 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.038977 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.032956 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.038977 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.032956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032872 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2720235548 34.6135216731 2 1.3127921311 35.7228910671 3 1.8491151287 50.3169822162 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.092723620370776 @@ 4 2 -196.051955044050004 @@ 4 3 -195.515632046419739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6424 % Double Excitation Contribution (+/-): 0.1103 % / 0.2473 % ||T1||/||T2|| : 16.6936 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 | | 0.698659 | | 7 6 | 1 1 | 10 | | 0.698659 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004606 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002757 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005343 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003026 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004441 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005491 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002993 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004301 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002896 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003086 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004606 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005491 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002993 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004301 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003026 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004441 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.003676 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003613 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003516 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002701 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005038 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002757 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005343 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003086 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002896 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002701 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005038 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003676 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003613 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003516 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002472 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003028 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003028 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003570 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003526 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003570 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005435 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005471 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.002838 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005471 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002838 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005435 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002557 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003395 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.003093 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004625 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.005111 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003743 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005501 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006267 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002881 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002557 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003395 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003093 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004625 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008936 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004268 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.008978 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006507 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008936 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004268 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005501 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006267 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006507 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.008978 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.005111 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003743 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002881 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003248 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002406 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003114 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003248 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002406 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003114 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003019 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002804 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003019 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005847 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006120 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.007371 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006771 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003012 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005296 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005128 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006120 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003085 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004512 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002679 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003981 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006886 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005847 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006205 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007098 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003012 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006886 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006205 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003085 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004512 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002679 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003981 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005296 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007098 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005128 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007371 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006771 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004171 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003565 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003235 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002424 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004381 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003235 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005414 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.002849 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004143 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005016 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002424 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003038 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003569 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005159 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005016 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005414 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004381 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005159 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.002849 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.004143 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004171 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.003565 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003038 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199642 Printed all double excitations greater than 0.002392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5964 % Double Excitation Contribution (+/-): 0.1218 % / 0.2818 % ||T1||/||T2|| : 15.7079 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 | | 0.702052 | | 7 6 | 1 1 | 10 | | -0.702052 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004680 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002887 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.005907 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003043 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004387 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005716 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.003043 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004387 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002935 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002935 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004680 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005716 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003043 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004387 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.003043 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004387 | | 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | 0.003605 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.003770 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003675 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003566 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003566 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002887 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005907 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002935 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002935 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003566 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003770 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003675 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003566 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | -0.003690 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.003350 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | -0.002824 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002701 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.003350 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002701 | | 5 5 7 6 | 2 3 1 1 | 19 19 | (-) 433 | -0.004253 | | 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | 0.002994 | | 5 5 7 6 | 1 4 1 1 | 18 20 | (-) 455 | -0.004253 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005822 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005592 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | -0.003916 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005592 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003916 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005822 | | 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002914 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.002610 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003464 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003148 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004704 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005209 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003808 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.005889 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.006528 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002914 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002610 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003464 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003148 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004704 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.009448 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.004421 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011418 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006370 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009448 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004421 | | 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002914 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005889 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006528 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006370 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011418 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.005209 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003808 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002914 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003295 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003295 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005807 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006350 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007678 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.007066 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003130 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005493 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004636 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006350 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003235 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004698 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002784 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004128 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.008675 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005807 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006694 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007382 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.003130 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.008675 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.006694 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003235 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004698 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.002784 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004128 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005493 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.007382 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | -0.004636 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007678 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.007066 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004582 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.004045 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003540 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002678 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.003854 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003540 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005912 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.003175 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004621 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005538 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002678 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.003395 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004403 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005938 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.005538 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005912 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003854 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005938 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003175 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.004621 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004582 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.004045 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003395 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.004403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199596 Printed all double excitations greater than 0.002541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1118 % Double Excitation Contribution (+/-): 0.2497 % / 0.6385 % ||T1||/||T2|| : 10.5637 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 | | 0.697913 | | 3 2 | 1 1 | 4 | | 0.697913 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 55 | -0.004602 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 58 | -0.005983 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.004430 | | 5 2 7 1 | 3 1 1 2 | 20 3 | (-) 66 | 0.004058 | | 5 2 7 1 | 6 1 1 2 | 23 3 | (-) 69 | -0.003876 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.014631 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 141 | 0.005983 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 210 | -0.004602 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 193 | -0.004045 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 215 | -0.005683 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 215 | -0.004045 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004862 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004862 | | 3 5 1 6 | 1 1 2 1 | 3 17 | (-) 371 | 0.003876 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.004430 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.014631 | | 3 5 1 6 | 1 5 2 1 | 3 21 | (-) 463 | 0.004058 | | 4 1 1 1 | 1 1 1 3 | 1 11 | (+) 660 | 0.003960 | | 4 1 1 1 | 1 1 1 3 | 1 11 | (-) 660 | -0.006877 | | 4 1 1 1 | 1 1 3 3 | 3 11 | (-) 662 | -0.003971 | | 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | 0.009241 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.006207 | | 3 1 2 1 | 1 5 1 3 | 4 15 | (+) 715 | -0.004959 | | 3 1 2 1 | 1 5 1 3 | 4 15 | (-) 715 | 0.005577 | | 3 1 2 1 | 2 5 1 3 | 5 15 | (-) 716 | -0.005786 | | 2 1 3 1 | 2 4 1 2 | 7 9 | (+) 640 | 0.004585 | | 2 1 3 1 | 1 5 1 2 | 6 10 | (-) 652 | 0.008327 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (-) 666 | -0.015300 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.014859 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (-) 668 | -0.012745 | | 8 1 5 1 | 1 5 2 3 | 9 15 | (-) 720 | 0.008327 | | 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | 0.009241 | | 6 1 7 1 | 1 4 1 2 | 12 9 | (+) 645 | -0.004959 | | 6 1 7 1 | 1 4 1 2 | 12 9 | (-) 645 | 0.005577 | | 6 1 7 1 | 2 4 1 2 | 13 9 | (-) 646 | -0.005786 | | 6 1 7 1 | 1 4 1 3 | 12 14 | (+) 710 | 0.004585 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (-) 738 | -0.015300 | | 2 2 3 2 | 1 1 1 1 | 6 16 | (+) 730 | 0.003960 | | 2 2 3 2 | 1 1 1 1 | 6 16 | (-) 730 | -0.006877 | | 8 2 5 2 | 1 1 1 1 | 8 16 | (-) 732 | -0.003971 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.014859 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (-) 736 | -0.012745 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.006207 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005742 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.012036 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.012036 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005742 | | 1 2 7 5 | 2 1 1 2 | 20 16 | (-) 1349 | -0.003814 | | 3 1 5 6 | 1 4 2 1 | 16 21 | (-) 1460 | -0.003814 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.006425 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.004872 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.006636 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006356 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005512 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005068 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.004872 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004266 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.005183 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.006425 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.005327 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005930 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.005183 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.005327 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004266 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005512 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005930 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005068 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.006636 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006356 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.010524 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.012715 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.007674 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.006357 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.015444 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.005608 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.007674 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.012855 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.016557 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.012514 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.004295 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.013491 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.006357 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.013590 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.009704 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.010848 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.004295 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.013491 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.005608 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.012855 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.015444 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.010848 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.016557 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.012514 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.010524 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.012715 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.013590 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.009704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.003770 ******************************************************************************* -------------------------- 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 0.9656232233 26.2759445320 2 1.0478044876 28.5122104901 3 1.4524024575 39.5218812993 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.399123951820457 @@ 5 2 -196.316942687506554 @@ 5 3 -195.912344717616321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8009 % Double Excitation Contribution : 1.1991 % ||T1||/||T2|| : 9.0771 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 | | 0.702223 | | 3 7 | 1 1 | 35 | | -0.702223 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.023624 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.028004 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.028004 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.023624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution : 1.3300 % ||T1||/||T2|| : 8.6132 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 | | 0.697608 | | 3 7 | 1 1 | 35 | | 0.697608 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.029029 | | 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.023211 | | 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.023211 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.029029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5245 % Double Excitation Contribution : 2.4755 % ||T1||/||T2|| : 6.2767 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 | | 0.973912 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.040358 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.041184 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.050630 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.050630 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.039200 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.040332 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.032744 | | 1 6 5 6 | 2 2 2 1 | 29 33 | 1181 | 0.031623 | | 1 7 5 7 | 5 2 1 1 | 27 35 | 1251 | 0.031623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.031467 ******************************************************************************* -------------------------- 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 0.8869154855 24.1341980386 2 0.9324373389 25.3729106796 3 1.3942829891 37.9403701132 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.477831689614135 @@ 5 2 -196.432309836278193 @@ 5 3 -195.970464186068369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6527 % Double Excitation Contribution (+/-): 0.1124 % / 0.2349 % ||T1||/||T2|| : 16.9399 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 | | 0.700095 | | 3 7 | 1 1 | 35 | | 0.700095 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013269 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.013269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199652 Printed all double excitations greater than 0.011786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6060 % Double Excitation Contribution (+/-): 0.1213 % / 0.2726 % ||T1||/||T2|| : 15.9008 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 | | 0.704156 | | 3 7 | 1 1 | 35 | | -0.704156 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013779 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199606 Printed all double excitations greater than 0.012553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2525 % Double Excitation Contribution (+/-): 0.2745 % / 0.4730 % ||T1||/||T2|| : 11.5232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.211436 | | 5 1 | 1 3 | 13 | | 0.963992 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.023255 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.024317 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.023255 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.024317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017291 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9485939741 25.8125550894 2 1.2803847566 34.8410415488 3 1.6683288211 45.3975365393 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.416153201011326 @@ 6 2 -196.084362418533033 @@ 6 3 -195.696418354055083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3908 % Double Excitation Contribution : 1.6092 % ||T1||/||T2|| : 7.8193 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 | | 0.987059 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.048101 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.039741 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.028479 | | 2 5 5 5 | 2 2 1 2 | 15 27 | 1441 | -0.025475 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.026211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4752 % Double Excitation Contribution : 1.5248 % ||T1||/||T2|| : 8.0362 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 | | 0.984764 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.033045 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.026664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1649 % Double Excitation Contribution : 3.8351 % ||T1||/||T2|| : 5.0075 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 | | 0.975046 | +-----------------------------------------------------------------------------+ | 3 4 7 3 | 1 1 1 1 | 35 12 | 431 | 0.042588 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.053676 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.044043 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.051239 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.069066 | | 2 1 5 1 | 1 5 1 2 | 14 10 | 1049 | -0.041421 | | 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.060538 | | 1 1 6 1 | 2 5 1 2 | 19 10 | 1054 | -0.041383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039167 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9387310922 25.5441724206 2 1.2269470264 33.3869269413 3 1.6491103339 44.8745749016 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.426016082914202 @@ 6 2 -196.137800148723130 @@ 6 3 -195.715636841200137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5165 % Double Excitation Contribution (+/-): 0.1375 % / 0.3461 % ||T1||/||T2|| : 14.3459 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 | | 0.993587 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.022079 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.017321 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.019928 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.014223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5141 % Double Excitation Contribution (+/-): 0.1599 % / 0.3260 % ||T1||/||T2|| : 14.3113 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 | | 0.980558 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.015717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.013941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7002 % Double Excitation Contribution (+/-): 0.4039 % / 0.8959 % ||T1||/||T2|| : 8.7140 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 | | 0.976003 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.024714 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.033305 | | 2 1 5 1 | 1 1 1 3 | 14 11 | (+) 1072 | 0.028417 | | 2 1 5 1 | 1 1 1 3 | 14 11 | (-) 1072 | -0.029754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022802 ******************************************************************************* -------------------------- 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. 20 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9485939741 25.8125550894 2 1.2803847566 34.8410415488 3 1.6683288211 45.3975365393 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.416153201011326 @@ 7 2 -196.084362418533033 @@ 7 3 -195.696418354055083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3908 % Double Excitation Contribution : 1.6092 % ||T1||/||T2|| : 7.8193 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 | | 0.987059 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 1 2 | 2 29 | 1773 | -0.025475 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.028479 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.026211 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.039741 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.048101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4752 % Double Excitation Contribution : 1.5248 % ||T1||/||T2|| : 8.0362 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 | | 0.984764 | +-----------------------------------------------------------------------------+ | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.026664 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.033045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1649 % Double Excitation Contribution : 3.8351 % ||T1||/||T2|| : 5.0075 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 | | 0.975046 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 4 2 2 1 | 10 14 | 478 | 0.042588 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.053676 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.044043 | | 7 1 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.041421 | | 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.060538 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.069066 | | 5 1 3 1 | 3 2 1 3 | 10 12 | 1390 | -0.041383 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.051239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039167 ******************************************************************************* -------------------------- 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. 20 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9387310922 25.5441724206 2 1.2269470264 33.3869269413 3 1.6491103339 44.8745749016 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.426016082914174 @@ 7 2 -196.137800148723130 @@ 7 3 -195.715636841200137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5165 % Double Excitation Contribution (+/-): 0.1375 % / 0.3461 % ||T1||/||T2|| : 14.3459 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 | | 0.993587 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.017321 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.014223 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.019928 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.022079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5141 % Double Excitation Contribution (+/-): 0.1599 % / 0.3260 % ||T1||/||T2|| : 14.3113 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 | | 0.980558 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.015717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.013941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7002 % Double Excitation Contribution (+/-): 0.4039 % / 0.8959 % ||T1||/||T2|| : 8.7140 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 | | 0.976003 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.024714 | | 7 1 1 1 | 1 3 1 3 | 1 13 | (+) 1404 | 0.028417 | | 7 1 1 1 | 1 3 1 3 | 1 13 | (-) 1404 | -0.029754 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.033305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022802 ******************************************************************************* -------------------------- 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.890 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9656232385 26.2759449442 2 0.9663299111 26.2951744847 3 2.2329965468 60.7629269746 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.399123936669724 @@ 8 2 -196.398417264040575 @@ 8 3 -195.131750628341308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8009 % Double Excitation Contribution : 1.1991 % ||T1||/||T2|| : 9.0770 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 | | 0.702207 | | 3 6 | 1 1 | 10 | | 0.702239 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.022739 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.022738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8165 % Double Excitation Contribution : 1.1835 % ||T1||/||T2|| : 9.1375 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 | | 0.702169 | | 3 6 | 1 1 | 10 | | -0.702020 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.022610 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.022616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 60.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4192 % Double Excitation Contribution : 2.5808 % ||T1||/||T2|| : 6.1439 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 | | -0.697311 | | 7 2 | 1 1 | 4 | | 0.697239 | +-----------------------------------------------------------------------------+ | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.035860 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.035855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032130 ******************************************************************************* -------------------------- 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.890 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9324375280 25.3729158260 2 0.9681692475 26.3452253743 3 2.2046193076 59.9907430145 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.432309647152437 @@ 8 2 -196.396577927633530 @@ 8 3 -195.160127867594156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6060 % Double Excitation Contribution (+/-): 0.1213 % / 0.2726 % ||T1||/||T2|| : 15.9007 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 | | 0.704156 | | 3 6 | 1 1 | 10 | | 0.704156 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.003188 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.003188 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004798 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.004798 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.002927 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003259 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.002927 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003259 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004212 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004212 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.002522 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.002522 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.007215 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.007215 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.004962 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.004824 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.004962 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.004824 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007952 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006384 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004160 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003890 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004586 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005362 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006384 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007952 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004586 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003890 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006458 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006458 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003653 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003478 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003653 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003478 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007284 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005881 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006071 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004272 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004743 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005046 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004295 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.005390 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.003702 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.003691 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.005390 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004295 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.003691 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010530 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.003702 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005881 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006071 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005602 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007284 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005046 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004272 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003353 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.007819 | | 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002867 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004665 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004462 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005807 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | -0.003031 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004404 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003062 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004757 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.003667 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005460 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003674 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003914 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003287 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.002682 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.002577 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.002929 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003493 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.002997 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003568 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.002977 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | -0.002840 | | 2 5 5 7 | 2 2 2 1 | 17 19 | (-) 899 | -0.002570 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003004 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005131 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.003625 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | 0.002557 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003353 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.007819 | | 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002867 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004665 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005807 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | 0.003031 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004404 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004462 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.003667 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005460 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.003674 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003914 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003062 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004757 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003287 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.002577 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.002929 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.002682 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.002997 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | -0.002840 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003568 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003493 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002977 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003004 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.003625 | | 1 5 7 6 | 5 4 1 1 | 23 20 | (-) 1457 | -0.002570 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | -0.002557 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005362 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004160 | | 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | -0.002890 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (+) 1853 | 0.002610 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.006599 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.004793 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.002590 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003242 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006342 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005602 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002889 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004743 | | 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002890 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (+) 1923 | 0.002610 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006599 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005974 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.011085 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.003067 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.002590 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010530 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009083 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005974 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.003067 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006342 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009083 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.011085 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004793 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003242 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199606 Printed all double excitations greater than 0.002511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5761 % Double Excitation Contribution (+/-): 0.1321 % / 0.2918 % ||T1||/||T2|| : 15.3257 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 | | 0.704793 | | 3 6 | 1 1 | 10 | | -0.704793 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.003250 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.003250 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.004892 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.004892 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.002984 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.003384 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.002984 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003384 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004285 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004285 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | -0.002628 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.002628 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.007366 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.007366 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.005180 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.005027 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005180 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005027 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008162 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006527 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.004211 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.004003 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004773 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005557 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006527 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008162 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.004773 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004003 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006580 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006580 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003809 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003660 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003809 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003660 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007420 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.006227 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006359 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004466 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005435 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005380 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.002607 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.005088 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.006569 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.002909 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.003668 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.002607 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.006569 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005088 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.002909 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010943 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.003668 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.006227 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006359 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005722 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007420 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005380 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004466 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003420 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.007980 | | 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | 0.002914 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004699 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004446 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005929 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | -0.003058 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004446 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.003942 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.003725 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005517 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003713 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003942 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003308 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.002699 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003523 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003007 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003523 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | -0.002881 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | -0.002881 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.002730 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.004078 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.003647 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | 0.006075 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.004581 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003420 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.007980 | | 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002914 | | 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.003001 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.004699 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005929 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.003058 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004446 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004446 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.003725 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005517 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003713 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.003942 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.003942 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003308 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.002699 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003007 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002881 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003523 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003523 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002881 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.002730 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.004581 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005557 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004211 | | 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | 0.002929 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (+) 1853 | -0.002643 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006681 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004861 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.002607 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003277 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.007531 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005722 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.002909 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005435 | | 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002929 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (+) 1923 | 0.002643 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006681 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.006049 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011344 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.003058 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.002607 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010943 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.009325 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006049 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | 0.003058 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007531 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009325 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.011344 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004861 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003277 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.002604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 59.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1287 % Double Excitation Contribution (+/-): 0.2485 % / 0.6228 % ||T1||/||T2|| : 10.6661 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 | | 0.702544 | | 7 2 | 1 1 | 4 | | 0.702544 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005403 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005403 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004461 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.004461 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.007365 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.007365 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.006122 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.006122 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.004271 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.004271 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.007007 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.007007 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.014001 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.012895 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.014001 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.012895 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.006795 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007394 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.013685 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.010992 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.013114 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007394 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.006795 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.010992 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.013685 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.005397 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.005397 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.010036 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.012256 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.010036 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.012256 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006243 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005370 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006952 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.012043 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.009412 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.010271 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004546 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.004255 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.004730 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.014757 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.017765 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.004730 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004546 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.017765 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.014079 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.014757 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005370 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006952 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005925 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006243 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.010271 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.012043 | | 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005883 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (-) 524 | 0.004763 | | 2 3 5 1 | 2 1 2 2 | 17 3 | (-) 531 | -0.003947 | | 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | -0.003790 | | 1 3 6 1 | 2 1 1 2 | 19 3 | (-) 533 | 0.004543 | | 1 3 6 1 | 4 1 1 2 | 21 3 | (-) 535 | -0.004010 | | 2 4 5 2 | 2 1 1 1 | 15 7 | (+) 621 | -0.004426 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.007498 | | 5 1 2 3 | 4 2 1 1 | 10 9 | (-) 662 | -0.003803 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005697 | | 2 5 5 7 | 2 3 1 1 | 15 20 | (-) 920 | 0.003788 | | 5 2 3 1 | 2 1 1 2 | 9 3 | (-) 1052 | -0.004763 | | 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005883 | | 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | -0.003790 | | 4 2 6 1 | 1 1 1 2 | 18 3 | (-) 1061 | 0.004543 | | 1 2 7 1 | 2 1 1 2 | 20 3 | (-) 1063 | 0.004010 | | 1 2 7 1 | 5 1 1 2 | 23 3 | (-) 1066 | -0.003947 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.007498 | | 5 1 3 2 | 2 4 1 1 | 9 10 | (+) 1213 | -0.004315 | | 5 1 3 2 | 2 4 1 1 | 9 10 | (-) 1213 | 0.003803 | | 3 1 5 2 | 2 2 1 1 | 15 8 | (+) 1173 | -0.004426 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005697 | | 3 5 5 6 | 2 5 1 1 | 15 21 | (-) 1472 | -0.003788 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | -0.007302 | | 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.009726 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | -0.004707 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | 0.007132 | | 7 1 2 1 | 2 5 1 3 | 5 15 | (-) 1713 | -0.003942 | | 6 1 3 1 | 2 4 1 2 | 7 9 | (+) 1637 | 0.003871 | | 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.007945 | | 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | -0.012881 | | 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | -0.009810 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.013114 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.007945 | | 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.009726 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | -0.004707 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | 0.007132 | | 2 1 7 1 | 2 4 1 2 | 13 9 | (-) 1643 | -0.003942 | | 2 1 7 1 | 1 4 1 3 | 12 14 | (+) 1707 | 0.003871 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | -0.012881 | | 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | -0.007302 | | 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | -0.009810 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004255 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005925 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.009412 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.014079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.003734 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 : -197.3647471751460500 Iter. 1: Coupled cluster CCSD energy : -197.3682492828565671 Iter. 2: Coupled cluster CCSD energy : -197.3712646934165207 Iter. 3: Coupled cluster CCSD energy : -197.3712896108050643 Iter. 4: Coupled cluster CCSD energy : -197.3713059225334234 Iter. 5: Coupled cluster CCSD energy : -197.3713064203195700 Iter. 6: Coupled cluster CCSD energy : -197.3713057694593829 Iter. 7: Coupled cluster CCSD energy : -197.3713057548842755 Iter. 8: Coupled cluster CCSD energy : -197.3713057455979936 CCSD energy converged to within 0.10D-07 is -197.371305745598 Final 2-norm of the CC vector function: 3.38105782D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.0242133406 Total RSTAR energy: -197.3647471751 Total CCSD energy: -197.3713057456 +--------------------------------------------+ ! 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 1.3220810875 35.9756564290 2 1.4662001024 39.8973343137 3 1.6283125104 44.3086373333 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.049224658086047 @@ 1 2 -195.905105643247850 @@ 1 3 -195.742993235239254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7113 % Double Excitation Contribution : 1.2887 % ||T1||/||T2|| : 8.7520 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 | | 0.699804 | | 7 7 | 1 1 | 34 | | -0.699804 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.025991 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.025991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6450 % Double Excitation Contribution : 2.3550 % ||T1||/||T2|| : 6.4391 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 | | 0.281282 | | 5 5 | 1 2 | 26 | | -0.434185 | | 6 6 | 1 1 | 32 | | 0.579795 | | 7 7 | 1 1 | 34 | | 0.579795 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.033171 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.033171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1211 % Double Excitation Contribution : 4.8789 % ||T1||/||T2|| : 4.4155 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 | | -0.196509 | | 2 2 | 1 1 | 16 | | 0.247400 | | 3 3 | 1 1 | 18 | | 0.247400 | | 5 5 | 1 2 | 26 | | 0.784855 | | 6 6 | 1 1 | 32 | | 0.292268 | | 7 7 | 1 1 | 34 | | 0.292268 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.049334 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.049334 | | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.083420 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.083420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044177 -------------------------- 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 1.2052815800 32.7973801541 2 1.2695153599 34.5452702186 3 1.5107447763 41.1094565500 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.166024165615767 @@ 1 2 -196.101790385700497 @@ 1 3 -195.860560969337200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7001 % Double Excitation Contribution (+/-): 0.1230 % / 0.1769 % ||T1||/||T2|| : 18.2330 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 | | 0.674896 | | 7 7 | 1 1 | 34 | | 0.674896 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6000 % Double Excitation Contribution (+/-): 0.0994 % / 0.3006 % ||T1||/||T2|| : 15.7797 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 | | -0.697956 | | 7 7 | 1 1 | 34 | | 0.697956 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199600 Printed all double excitations greater than 0.012649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1858 % Double Excitation Contribution (+/-): 0.1895 % / 0.6247 % ||T1||/||T2|| : 11.0374 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 | | -0.508794 | | 5 5 | 1 2 | 26 | | 0.819596 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.022151 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.022151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018046 ******************************************************************************* -------------------------- 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 0.7504501085 20.4207862323 2 1.6850908659 45.8536549819 3 1.7737915148 48.2673224182 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.620855637115653 @@ 2 2 -195.686214879653420 @@ 2 3 -195.597514230776994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6359 % Double Excitation Contribution : 2.3641 % ||T1||/||T2|| : 6.4265 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 | | 0.986379 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033640 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.056537 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.033848 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.062812 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.049895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8008 % Double Excitation Contribution : 2.1992 % ||T1||/||T2|| : 6.6686 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 | | 0.958636 | | 5 6 | 2 1 | 18 | | 0.204350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.032711 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.044822 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.045268 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033628 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.032339 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.033562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9645 % Double Excitation Contribution : 2.0355 % ||T1||/||T2|| : 6.9374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.235331 | | 5 6 | 2 1 | 18 | | 0.932648 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.042270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028534 ******************************************************************************* -------------------------- 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 0.7146605013 19.4469014807 2 1.6457714015 44.7837179276 3 1.7094286300 46.5159192311 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.656645244292235 @@ 2 2 -195.725534344113640 @@ 2 3 -195.661877115573958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3129 % Double Excitation Contribution (+/-): 0.1758 % / 0.5113 % ||T1||/||T2|| : 12.0221 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 | | 0.992626 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.031010 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.021554 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4055 % Double Excitation Contribution (+/-): 0.1184 % / 0.4761 % ||T1||/||T2|| : 12.9304 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 | | 0.921891 | | 5 6 | 2 1 | 18 | | -0.316173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.015811 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.017900 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.015753 | | 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.015707 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.015906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3622 % Double Excitation Contribution (+/-): 0.1442 % / 0.4935 % ||T1||/||T2|| : 12.4818 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 | | 0.317749 | | 5 6 | 2 1 | 18 | | 0.932595 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | 0.017631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015972 ******************************************************************************* -------------------------- 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 0.7504501085 20.4207862323 2 1.6850908659 45.8536549819 3 1.7737915148 48.2673224182 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.620855637115682 @@ 3 2 -195.686214879653448 @@ 3 3 -195.597514230776966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6359 % Double Excitation Contribution : 2.3641 % ||T1||/||T2|| : 6.4265 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 | | 0.986379 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.049895 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.033848 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.062812 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033640 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.056537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8008 % Double Excitation Contribution : 2.1992 % ||T1||/||T2|| : 6.6686 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 | | 0.958636 | | 5 7 | 2 1 | 19 | | 0.204350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.032711 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.044822 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.045268 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033562 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.032339 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9645 % Double Excitation Contribution : 2.0355 % ||T1||/||T2|| : 6.9374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.235331 | | 5 7 | 2 1 | 19 | | 0.932648 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.042270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028534 ******************************************************************************* -------------------------- 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 0.7146605013 19.4469014807 2 1.6457714015 44.7837179276 3 1.7094286300 46.5159192311 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.656645244292235 @@ 3 2 -195.725534344113640 @@ 3 3 -195.661877115573958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3129 % Double Excitation Contribution (+/-): 0.1758 % / 0.5113 % ||T1||/||T2|| : 12.0221 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 | | 0.992626 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025170 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.031010 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.021554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4055 % Double Excitation Contribution (+/-): 0.1184 % / 0.4761 % ||T1||/||T2|| : 12.9304 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 | | 0.921891 | | 5 7 | 2 1 | 19 | | -0.316173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.015811 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.017900 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.015906 | | 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.015707 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.015753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3622 % Double Excitation Contribution (+/-): 0.1442 % / 0.4935 % ||T1||/||T2|| : 12.4818 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 | | 0.317749 | | 5 7 | 2 1 | 19 | | 0.932595 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | 0.017631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015972 ******************************************************************************* -------------------------- 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 1.3095678356 35.6351535237 2 1.3220806915 35.9756456530 3 1.8214388291 49.5638717944 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.061737909993070 @@ 4 2 -196.049225054096041 @@ 4 3 -195.549866916467408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6169 % Double Excitation Contribution : 1.3831 % ||T1||/||T2|| : 8.4441 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 | | -0.698036 | | 7 6 | 1 1 | 10 | | 0.698036 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010391 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006506 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005328 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005093 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009664 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004990 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009664 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005241 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005241 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006843 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006843 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010391 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004990 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009664 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009664 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.010733 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011484 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011484 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006506 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005328 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005093 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005241 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005241 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006843 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006843 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011484 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.010733 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011484 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007045 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007045 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.008146 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007045 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007045 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.008146 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.008146 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.008146 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.005992 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.005992 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006268 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005848 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005848 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006268 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007504 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007983 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011189 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005848 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013495 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005992 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004891 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014273 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007504 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007983 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011189 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010677 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.022643 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005848 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005992 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.022643 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.010677 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007504 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.014273 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.022643 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.022643 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013495 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.004891 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007504 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004957 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004957 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007766 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005936 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005936 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.005535 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007800 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007800 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007766 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005420 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005936 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007800 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.005535 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005936 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007800 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005420 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008321 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008321 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008321 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008321 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011747 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012726 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.013348 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006254 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013948 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.012129 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012726 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009531 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008472 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013948 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011747 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.013643 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014001 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006254 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013948 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.013643 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009531 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008472 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013948 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014001 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012129 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.013348 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005958 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007193 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005244 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007337 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007193 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.005824 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009429 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.010493 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005244 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011430 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.010493 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.005824 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007337 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011430 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009429 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.004704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5016 % Double Excitation Contribution : 1.4984 % ||T1||/||T2|| : 8.1079 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 | | 0.699060 | | 7 6 | 1 1 | 10 | | 0.699060 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.029836 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.029836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.5639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0397 % Double Excitation Contribution : 99.9603 % ||T1||/||T2|| : 0.0199 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 | | -0.011424 | | 3 2 | 1 1 | 4 | | -0.011424 | | 6 7 | 1 1 | 12 | | 0.008137 | | 7 6 | 1 1 | 10 | | 0.008137 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.934302 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.263050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.003986 Printed all double excitations greater than 0.199960 ******************************************************************************* -------------------------- 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 1.2695149611 34.5452593662 2 1.3092911766 35.6276252483 3 1.8389244110 50.0396786803 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.101790784520489 @@ 4 2 -196.062014569031959 @@ 4 3 -195.532381334615110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6000 % Double Excitation Contribution (+/-): 0.0994 % / 0.3006 % ||T1||/||T2|| : 15.7795 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 | | 0.697956 | | 7 6 | 1 1 | 10 | | 0.697956 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005054 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002758 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005027 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002558 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002883 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004838 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004990 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002884 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004533 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002618 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003099 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003458 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005054 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004990 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002884 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004533 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002883 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004838 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004587 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004251 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002763 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003763 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002612 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005698 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002758 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005027 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002558 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002618 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003458 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003099 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002612 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005698 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004587 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004251 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002763 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003763 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003481 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003481 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004042 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003469 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004042 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004963 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005097 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005097 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004963 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002620 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004114 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002983 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005808 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002922 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.007005 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.002987 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003643 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006985 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006079 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003747 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002620 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004114 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002983 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005808 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008146 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004774 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011804 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002922 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.002987 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006703 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008146 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004774 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006985 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006079 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006703 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011804 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.007005 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003643 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003747 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003805 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002939 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | -0.002570 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003906 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003805 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002760 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002939 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003906 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | -0.002570 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002760 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004093 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003346 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004093 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005623 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006349 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.006889 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006587 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003096 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004572 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005373 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006349 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002805 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004610 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004170 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006894 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005623 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007594 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007218 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003096 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006894 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007594 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002805 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004610 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004170 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004572 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007218 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005373 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.006889 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006587 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.003977 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003366 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003142 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003366 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004896 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003911 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004569 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003732 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005348 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004569 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004896 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003142 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005348 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003911 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.003977 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199600 Printed all double excitations greater than 0.002530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5305 % Double Excitation Contribution (+/-): 0.1100 % / 0.3594 % ||T1||/||T2|| : 14.5602 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 | | 0.701289 | | 7 6 | 1 1 | 10 | | -0.701289 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.015459 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.015459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2740 % Double Excitation Contribution (+/-): 0.1922 % / 1.5339 % ||T1||/||T2|| : 7.5456 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 | | 0.694471 | | 3 2 | 1 1 | 4 | | 0.694471 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.060138 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.060138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026276 ******************************************************************************* -------------------------- 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 0.9631981576 26.2099551360 2 1.0451873555 28.4409947028 3 1.4548897759 39.5895646753 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.408107588025558 @@ 5 2 -196.326118390064863 @@ 5 3 -195.916415969693162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4679 % Double Excitation Contribution : 1.5321 % ||T1||/||T2|| : 8.0170 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 | | 0.700958 | | 3 7 | 1 1 | 35 | | -0.700958 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.034786 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.027476 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.034786 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.027476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3479 % Double Excitation Contribution : 1.6521 % ||T1||/||T2|| : 7.7156 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 | | 0.696347 | | 3 7 | 1 1 | 35 | | 0.696347 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.034711 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.034711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2223 % Double Excitation Contribution : 2.7777 % ||T1||/||T2|| : 5.9162 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 | | 0.970913 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.042262 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.045966 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.048039 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.048039 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.041852 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.046923 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.036056 | | 1 6 5 6 | 2 2 2 1 | 29 33 | 1181 | 0.033361 | | 1 7 5 7 | 5 2 1 1 | 27 35 | 1251 | 0.033361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.033333 ******************************************************************************* -------------------------- 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 0.8840598939 24.0564934378 2 0.9303077482 25.3149615709 3 1.3948074029 37.9546401382 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.487245851686652 @@ 5 2 -196.440997997355936 @@ 5 3 -195.976498342735312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6138 % Double Excitation Contribution (+/-): 0.1070 % / 0.2792 % ||T1||/||T2|| : 16.0611 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 | | 0.699895 | | 3 7 | 1 1 | 35 | | 0.699895 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015316 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199613 Printed all double excitations greater than 0.012428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5580 % Double Excitation Contribution (+/-): 0.1062 % / 0.3358 % ||T1||/||T2|| : 15.0075 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 | | 0.703886 | | 3 7 | 1 1 | 35 | | -0.703886 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015781 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.013297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2247 % Double Excitation Contribution (+/-): 0.2347 % / 0.5406 % ||T1||/||T2|| : 11.3132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.220229 | | 5 1 | 1 3 | 13 | | 0.961527 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.018672 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.021315 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.024231 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.021315 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.024231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017610 ******************************************************************************* -------------------------- 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 0.9440178257 25.6880317565 2 1.2777624660 34.7696853920 3 1.6620741775 45.2273390302 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.427287919884463 @@ 6 2 -196.093543279577403 @@ 6 3 -195.709231568070408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8212 % Double Excitation Contribution : 2.1788 % ||T1||/||T2|| : 6.7004 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 | | 0.983980 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.032192 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.030379 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.060584 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.042872 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.032161 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.030818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0455 % Double Excitation Contribution : 1.9545 % ||T1||/||T2|| : 7.0826 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 | | 0.982157 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.029058 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.041253 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.028108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5836 % Double Excitation Contribution : 8.4164 % ||T1||/||T2|| : 3.2987 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 | | 0.950049 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.181136 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.098387 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.078933 | | 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.058136 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.061011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191399 Printed all double excitations greater than 0.058022 ******************************************************************************* -------------------------- 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 0.9352963331 25.4507078710 2 1.2242410866 33.3132945739 3 1.6442621044 44.7426478657 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.436009412465125 @@ 6 2 -196.147064658968446 @@ 6 3 -195.727043641162652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4355 % Double Excitation Contribution (+/-): 0.1197 % / 0.4448 % ||T1||/||T2|| : 13.2718 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 | | 0.993017 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.025556 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.015518 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.022112 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.016902 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.016922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4149 % Double Excitation Contribution (+/-): 0.1571 % / 0.4280 % ||T1||/||T2|| : 13.0353 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 | | 0.979637 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.019737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7204 % Double Excitation Contribution (+/-): 0.3409 % / 1.9387 % ||T1||/||T2|| : 6.5473 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 | | 0.971671 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.083943 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.052403 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.039285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030197 ******************************************************************************* -------------------------- 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 0.9440178257 25.6880317565 2 1.2777624660 34.7696853920 3 1.6620741775 45.2273390302 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.427287919884463 @@ 7 2 -196.093543279577403 @@ 7 3 -195.709231568070408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8212 % Double Excitation Contribution : 2.1788 % ||T1||/||T2|| : 6.7004 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 | | 0.983980 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.032192 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.030379 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.032161 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.030818 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.042872 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.060584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0455 % Double Excitation Contribution : 1.9545 % ||T1||/||T2|| : 7.0826 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 | | 0.982157 | +-----------------------------------------------------------------------------+ | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.029058 | | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.028108 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.041253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5836 % Double Excitation Contribution : 8.4164 % ||T1||/||T2|| : 3.2987 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 | | 0.950049 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.181136 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.098387 | | 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.058136 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.078933 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.061011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191399 Printed all double excitations greater than 0.058022 ******************************************************************************* -------------------------- 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 0.9352963331 25.4507078710 2 1.2242410866 33.3132945739 3 1.6442621044 44.7426478657 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.436009412465125 @@ 7 2 -196.147064658968446 @@ 7 3 -195.727043641162624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4355 % Double Excitation Contribution (+/-): 0.1197 % / 0.4448 % ||T1||/||T2|| : 13.2718 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 | | 0.993017 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.015518 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.016902 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.016922 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.022112 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.025556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4149 % Double Excitation Contribution (+/-): 0.1571 % / 0.4280 % ||T1||/||T2|| : 13.0353 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 | | 0.979637 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.019737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7204 % Double Excitation Contribution (+/-): 0.3409 % / 1.9387 % ||T1||/||T2|| : 6.5473 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 | | 0.971671 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.083943 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.052403 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.039285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030197 ******************************************************************************* -------------------------- 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 0.9631981575 26.2099551334 2 0.9636485069 26.2222097634 3 1.9084257288 51.9309057434 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.408107588120970 @@ 8 2 -196.407657238742587 @@ 8 3 -195.462880016767457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4679 % Double Excitation Contribution : 1.5321 % ||T1||/||T2|| : 8.0170 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 | | 0.700970 | | 3 6 | 1 1 | 10 | | 0.700946 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.029627 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.029628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5077 % Double Excitation Contribution : 1.4923 % ||T1||/||T2|| : 8.1247 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 | | 0.700915 | | 3 6 | 1 1 | 10 | | -0.700908 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.029320 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.029320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0433 % Double Excitation Contribution : 99.9567 % ||T1||/||T2|| : 0.0208 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 | | -0.013039 | | 3 6 | 1 1 | 10 | | 0.013039 | | 6 3 | 1 1 | 6 | | 0.006530 | | 7 2 | 1 1 | 4 | | -0.006525 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.699516 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.699568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004163 Printed all double excitations greater than 0.199957 ******************************************************************************* -------------------------- 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 0.9303078743 25.3149650011 2 0.9654512075 26.2712637422 3 1.8921789555 51.4888085512 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.440997871297867 @@ 8 2 -196.405854538135316 @@ 8 3 -195.479126790133108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5580 % Double Excitation Contribution (+/-): 0.1062 % / 0.3359 % ||T1||/||T2|| : 15.0073 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 | | 0.703886 | | 3 6 | 1 1 | 10 | | 0.703886 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014172 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.013297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5131 % Double Excitation Contribution (+/-): 0.1201 % / 0.3669 % ||T1||/||T2|| : 14.2957 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 | | 0.704471 | | 3 6 | 1 1 | 10 | | -0.704471 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014389 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0211 % Double Excitation Contribution (+/-): 0.0841 % / 99.8948 % ||T1||/||T2|| : 0.0145 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 | | 0.007319 | | 3 6 | 1 1 | 10 | | 0.007319 | | 6 3 | 1 1 | 6 | | -0.007138 | | 7 2 | 1 1 | 4 | | -0.007138 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.698604 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.698604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.002907 Printed all double excitations greater than 0.199979 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 : -197.3713057455979936 Iter. 1: Coupled cluster CC3 energy : -197.3748259698210461 Iter. 2: Coupled cluster CC3 energy : -197.3746811014545983 Iter. 3: Coupled cluster CC3 energy : -197.3747097809200000 Iter. 4: Coupled cluster CC3 energy : -197.3747121919559504 Iter. 5: Coupled cluster CC3 energy : -197.3747118473258411 Iter. 6: Coupled cluster CC3 energy : -197.3747118796063660 Iter. 7: Coupled cluster CC3 energy : -197.3747118845432169 CC3 energy converged to within 0.10D-07 is -197.374711884543 Final 2-norm of the CC vector function: 2.32039730D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.0242133406 Total RSTAR energy: -197.3713057456 Total CC3 energy: -197.3747118845 +--------------------------------------------+ ! 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= 1.628313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3226195649 35.9903091447 2 1.4649595082 39.8635760294 3 1.6114625193 43.8501257519 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.052092319621266 @@ 1 2 -195.909752376354476 @@ 1 3 -195.763249365269616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6387 % Double Excitation Contribution : 1.3613 % ||T1||/||T2|| : 8.5123 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 | | 0.699434 | | 7 7 | 1 1 | 34 | | -0.699434 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.026699 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.026699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8234 % Double Excitation Contribution : 3.1766 % ||T1||/||T2|| : 5.5208 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 | | 0.269371 | | 5 5 | 1 2 | 26 | | -0.422584 | | 6 6 | 1 1 | 32 | | 0.584044 | | 7 7 | 1 1 | 34 | | 0.584044 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.061740 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.061740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8317 % Double Excitation Contribution : 25.1683 % ||T1||/||T2|| : 1.7243 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 | | 0.208467 | | 3 3 | 1 1 | 18 | | 0.208467 | | 5 5 | 1 2 | 26 | | 0.688827 | | 6 6 | 1 1 | 32 | | 0.298708 | | 7 7 | 1 1 | 34 | | 0.298708 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.311263 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.311263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.173011 Printed all double excitations greater than 0.100336 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= 1.611463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.322615 35.990196 2 1.464972 39.863926 3 1.611727 43.857317 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= 1.611727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.322615 35.990198 2 1.464972 39.863925 3 1.611725 43.857256 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.762987336313813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6387 % Double Excitation Contribution : 1.3613 % ||T1||/||T2|| : 8.5123 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 | | 0.699434 | | 7 7 | 1 1 | 34 | | -0.699434 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.026699 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.026699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8307 % Double Excitation Contribution : 3.1693 % ||T1||/||T2|| : 5.5274 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 | | 0.269433 | | 5 5 | 1 2 | 26 | | -0.422585 | | 6 6 | 1 1 | 32 | | 0.584057 | | 7 7 | 1 1 | 34 | | 0.584057 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.061501 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.061501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196805 Printed all double excitations greater than 0.035605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1611 % Double Excitation Contribution : 24.8389 % ||T1||/||T2|| : 1.7395 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 | | 0.209041 | | 3 3 | 1 1 | 18 | | 0.209041 | | 5 5 | 1 2 | 26 | | 0.690681 | | 6 6 | 1 1 | 32 | | 0.298745 | | 7 7 | 1 1 | 34 | | 0.298745 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.308842 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.308842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.173391 Printed all double excitations greater than 0.099677 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= 1.464972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.322599 35.989746 2 1.465075 39.866720 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= 1.465075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.322599 35.989746 2 1.465075 39.866720 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.909636852329328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6410 % Double Excitation Contribution : 1.3590 % ||T1||/||T2|| : 8.5197 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 | | 0.699443 | | 7 7 | 1 1 | 34 | | -0.699443 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.026664 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.026664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8886 % Double Excitation Contribution : 3.1114 % ||T1||/||T2|| : 5.5804 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 | | 0.269973 | | 5 5 | 1 2 | 26 | | -0.422626 | | 6 6 | 1 1 | 32 | | 0.584135 | | 7 7 | 1 1 | 34 | | 0.584135 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.059585 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.059585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035278 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.322599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.322584 35.989351 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 -196.052127522314322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution : 1.3568 % ||T1||/||T2|| : 8.5265 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 | | 0.699451 | | 7 7 | 1 1 | 34 | | -0.699451 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.026632 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.026632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023297 -------------------------- 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= 1.510745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2065886741 32.8329479946 2 1.2701505465 34.5625545261 3 1.5155887020 41.2412664755 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.168123210433436 @@ 1 2 -196.104561338012644 @@ 1 3 -195.859123182504277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6834 % Double Excitation Contribution (+/-): 0.1288 % / 0.1878 % ||T1||/||T2|| : 17.7444 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 | | 0.675168 | | 7 7 | 1 1 | 34 | | 0.675168 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199683 Printed all double excitations greater than 0.011253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5778 % Double Excitation Contribution (+/-): 0.1058 % / 0.3164 % ||T1||/||T2|| : 15.3580 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 | | -0.697749 | | 7 7 | 1 1 | 34 | | 0.697749 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199577 Printed all double excitations greater than 0.012995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0824 % Double Excitation Contribution (+/-): 0.2240 % / 0.6935 % ||T1||/||T2|| : 10.3916 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 | | -0.511067 | | 5 5 | 1 2 | 26 | | 0.817601 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.023951 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.023951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019158 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= 1.515589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.206591 32.833009 2 1.270152 34.562600 3 1.515598 41.241509 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.859114255436964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6834 % Double Excitation Contribution (+/-): 0.1288 % / 0.1878 % ||T1||/||T2|| : 17.7444 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 | | 0.675168 | | 7 7 | 1 1 | 34 | | 0.675168 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199683 Printed all double excitations greater than 0.011253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5778 % Double Excitation Contribution (+/-): 0.1058 % / 0.3164 % ||T1||/||T2|| : 15.3580 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 | | -0.697749 | | 7 7 | 1 1 | 34 | | 0.697749 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199577 Printed all double excitations greater than 0.012995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0824 % Double Excitation Contribution (+/-): 0.2240 % / 0.6935 % ||T1||/||T2|| : 10.3916 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 | | -0.511067 | | 5 5 | 1 2 | 26 | | 0.817601 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.023951 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.023951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019158 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= 1.270152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.206519 32.831043 2 1.270116 34.561618 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.104595756975954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6842 % Double Excitation Contribution (+/-): 0.1285 % / 0.1874 % ||T1||/||T2|| : 17.7660 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 | | 0.675169 | | 7 7 | 1 1 | 34 | | 0.675169 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5788 % Double Excitation Contribution (+/-): 0.1055 % / 0.3157 % ||T1||/||T2|| : 15.3754 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 | | -0.697757 | | 7 7 | 1 1 | 34 | | 0.697757 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012980 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.206519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.206499 32.830514 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.168212671378512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6845 % Double Excitation Contribution (+/-): 0.1283 % / 0.1872 % ||T1||/||T2|| : 17.7749 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 | | 0.675152 | | 7 7 | 1 1 | 34 | | 0.675152 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011234 ******************************************************************************* -------------------------- 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= 1.773792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7577381650 20.6191043378 2 1.6868520580 45.9015794543 3 1.7723191746 48.2272580017 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.616973719562395 @@ 2 2 -195.687859826590142 @@ 2 3 -195.602392709979284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2900 % Double Excitation Contribution : 2.7100 % ||T1||/||T2|| : 5.9917 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 | | 0.984560 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035711 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.062520 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037356 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.068604 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.055437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5729 % Double Excitation Contribution : 2.4271 % ||T1||/||T2|| : 6.3404 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 | | 0.955799 | | 5 6 | 2 1 | 18 | | 0.210042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033637 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046572 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046738 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034514 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033340 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.034456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5241 % Double Excitation Contribution : 2.4759 % ||T1||/||T2|| : 6.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.216026 | | 5 6 | 2 1 | 18 | | 0.933032 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.056981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.031470 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= 1.772319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757734 20.619000 2 1.686851 45.901556 3 1.772320 48.227276 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.602392059706261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2900 % Double Excitation Contribution : 2.7100 % ||T1||/||T2|| : 5.9917 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 | | 0.984560 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035711 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.062520 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037356 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.068604 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.055437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5729 % Double Excitation Contribution : 2.4271 % ||T1||/||T2|| : 6.3404 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 | | 0.955800 | | 5 6 | 2 1 | 18 | | 0.210039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033637 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046572 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046738 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034514 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033340 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.034456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5241 % Double Excitation Contribution : 2.4759 % ||T1||/||T2|| : 6.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.216026 | | 5 6 | 2 1 | 18 | | 0.933032 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.056981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.031470 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= 1.686851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757536 20.613606 2 1.686814 45.900542 Converged root to diff. 0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.687897943690075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2980 % Double Excitation Contribution : 2.7020 % ||T1||/||T2|| : 6.0009 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 | | 0.984601 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035659 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.062375 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037270 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.068471 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.055301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5772 % Double Excitation Contribution : 2.4228 % ||T1||/||T2|| : 6.3463 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 | | 0.955844 | | 5 6 | 2 1 | 18 | | 0.209964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033627 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046550 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046722 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034504 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033326 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.034446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197562 Printed all double excitations greater than 0.031131 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755899 20.569051 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.755899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755896 20.568981 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -196.618815724762669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3656 % Double Excitation Contribution : 2.6344 % ||T1||/||T2|| : 6.0794 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 | | 0.984953 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035228 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.061202 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.036564 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.067303 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.054148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197348 Printed all double excitations greater than 0.032462 ******************************************************************************* -------------------------- 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= 1.709429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7222010257 19.6520895880 2 1.6471583756 44.8214594118 3 1.7077918532 46.4713802688 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.652510858812462 @@ 2 2 -195.727553508990127 @@ 2 3 -195.666920031318085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2147 % Double Excitation Contribution (+/-): 0.2011 % / 0.5843 % ||T1||/||T2|| : 11.2399 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 | | 0.992010 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018367 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.033964 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.024115 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.027821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3433 % Double Excitation Contribution (+/-): 0.1301 % / 0.5266 % ||T1||/||T2|| : 12.2998 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 | | 0.914472 | | 5 6 | 2 1 | 18 | | -0.334185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016273 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2537 % Double Excitation Contribution (+/-): 0.1624 % / 0.5838 % ||T1||/||T2|| : 11.5326 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 | | 0.338838 | | 5 6 | 2 1 | 18 | | 0.924284 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.018809 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.019472 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | 0.018307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017277 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= 1.707792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722196 19.651950 2 1.647157 44.821429 3 1.707792 46.471388 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 -195.666919754251722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2147 % Double Excitation Contribution (+/-): 0.2011 % / 0.5843 % ||T1||/||T2|| : 11.2399 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 | | 0.992010 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018367 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.033964 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.024115 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.027821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3433 % Double Excitation Contribution (+/-): 0.1301 % / 0.5266 % ||T1||/||T2|| : 12.2998 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 | | 0.914476 | | 5 6 | 2 1 | 18 | | -0.334176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016273 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2537 % Double Excitation Contribution (+/-): 0.1624 % / 0.5838 % ||T1||/||T2|| : 11.5326 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 | | 0.338828 | | 5 6 | 2 1 | 18 | | 0.924288 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.018809 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.019472 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | 0.018307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017277 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= 1.647157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722057 19.648181 2 1.647139 44.820919 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.727573356182177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2162 % Double Excitation Contribution (+/-): 0.2006 % / 0.5832 % ||T1||/||T2|| : 11.2510 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 | | 0.992020 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018340 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.033924 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.024073 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.027782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3440 % Double Excitation Contribution (+/-): 0.1299 % / 0.5262 % ||T1||/||T2|| : 12.3056 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 | | 0.914489 | | 5 6 | 2 1 | 18 | | -0.334161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016268 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016199 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.722057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720400 19.603082 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.720400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720397 19.602994 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -196.654315104594588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2353 % Double Excitation Contribution (+/-): 0.1957 % / 0.5690 % ||T1||/||T2|| : 11.3918 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 | | 0.992134 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.017981 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.033330 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.023524 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.027239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017489 ******************************************************************************* -------------------------- 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= 1.773792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7577381650 20.6191043378 2 1.6868520580 45.9015794543 3 1.7723191746 48.2272580017 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.616973719562395 @@ 3 2 -195.687859826590142 @@ 3 3 -195.602392709979284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2900 % Double Excitation Contribution : 2.7100 % ||T1||/||T2|| : 5.9917 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 | | 0.984560 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.055437 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037356 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.068604 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035711 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.062520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5729 % Double Excitation Contribution : 2.4271 % ||T1||/||T2|| : 6.3404 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 | | 0.955799 | | 5 7 | 2 1 | 19 | | 0.210042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033637 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046572 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046738 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034456 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033340 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.034514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5241 % Double Excitation Contribution : 2.4759 % ||T1||/||T2|| : 6.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.216026 | | 5 7 | 2 1 | 19 | | 0.933032 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.056981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.031470 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= 1.772319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757734 20.619000 2 1.686851 45.901556 3 1.772320 48.227276 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.602392059706233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2900 % Double Excitation Contribution : 2.7100 % ||T1||/||T2|| : 5.9917 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 | | 0.984560 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.055437 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037356 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.068604 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035711 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.062520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5729 % Double Excitation Contribution : 2.4271 % ||T1||/||T2|| : 6.3404 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 | | 0.955800 | | 5 7 | 2 1 | 19 | | 0.210039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033637 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046572 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046738 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034456 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033340 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.034514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5241 % Double Excitation Contribution : 2.4759 % ||T1||/||T2|| : 6.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.216026 | | 5 7 | 2 1 | 19 | | 0.933032 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.056981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.031470 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= 1.686851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757536 20.613606 2 1.686814 45.900542 Converged root to diff. 0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.687897943690075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2980 % Double Excitation Contribution : 2.7020 % ||T1||/||T2|| : 6.0009 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 | | 0.984601 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.055301 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037270 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.068471 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035659 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.062375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5772 % Double Excitation Contribution : 2.4228 % ||T1||/||T2|| : 6.3463 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 | | 0.955844 | | 5 7 | 2 1 | 19 | | 0.209964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033627 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046550 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046722 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034446 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033326 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.034504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197562 Printed all double excitations greater than 0.031131 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755899 20.569051 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.755899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755896 20.568981 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -196.618815724762669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3656 % Double Excitation Contribution : 2.6344 % ||T1||/||T2|| : 6.0794 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 | | 0.984953 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.054148 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.036564 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.067303 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035228 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.061202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197348 Printed all double excitations greater than 0.032462 ******************************************************************************* -------------------------- 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= 1.709429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7222010257 19.6520895880 2 1.6471583756 44.8214594118 3 1.7077918532 46.4713802688 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.652510858812434 @@ 3 2 -195.727553508990155 @@ 3 3 -195.666920031318085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2147 % Double Excitation Contribution (+/-): 0.2011 % / 0.5843 % ||T1||/||T2|| : 11.2399 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 | | 0.992010 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.027821 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018367 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.033964 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.024115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3433 % Double Excitation Contribution (+/-): 0.1301 % / 0.5266 % ||T1||/||T2|| : 12.2998 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 | | 0.914472 | | 5 7 | 2 1 | 19 | | -0.334185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016273 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2537 % Double Excitation Contribution (+/-): 0.1624 % / 0.5838 % ||T1||/||T2|| : 11.5326 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 | | 0.338838 | | 5 7 | 2 1 | 19 | | 0.924284 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.018809 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | 0.018307 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.019472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017277 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= 1.707792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722196 19.651950 2 1.647157 44.821429 3 1.707792 46.471388 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 -195.666919754251722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2147 % Double Excitation Contribution (+/-): 0.2011 % / 0.5843 % ||T1||/||T2|| : 11.2399 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 | | 0.992010 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.027821 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018367 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.033964 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.024115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3433 % Double Excitation Contribution (+/-): 0.1301 % / 0.5266 % ||T1||/||T2|| : 12.2998 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 | | 0.914476 | | 5 7 | 2 1 | 19 | | -0.334176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016273 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2537 % Double Excitation Contribution (+/-): 0.1624 % / 0.5838 % ||T1||/||T2|| : 11.5326 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 | | 0.338828 | | 5 7 | 2 1 | 19 | | 0.924288 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.018809 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | 0.018307 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.019472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017277 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= 1.647157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722057 19.648181 2 1.647139 44.820919 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.727573356182177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2162 % Double Excitation Contribution (+/-): 0.2006 % / 0.5832 % ||T1||/||T2|| : 11.2510 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 | | 0.992020 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.027782 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018340 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.033924 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.024073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3440 % Double Excitation Contribution (+/-): 0.1299 % / 0.5262 % ||T1||/||T2|| : 12.3056 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 | | 0.914489 | | 5 7 | 2 1 | 19 | | -0.334161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016268 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016199 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.722057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720400 19.603082 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.720400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720397 19.602994 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -196.654315104594588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2353 % Double Excitation Contribution (+/-): 0.1957 % / 0.5690 % ||T1||/||T2|| : 11.3918 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 | | 0.992134 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.027239 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.017981 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.033330 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.023524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017489 ******************************************************************************* -------------------------- 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= 1.821439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3101786624 35.6517749671 2 1.3226474604 35.9910682200 3 1.6101842888 43.8153433327 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.064533222110754 @@ 4 2 -196.052064424117361 @@ 4 3 -195.764527595695256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5441 % Double Excitation Contribution : 1.4559 % ||T1||/||T2|| : 8.2270 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 | | -0.697648 | | 7 6 | 1 1 | 10 | | 0.697648 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010525 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006995 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005496 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005148 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009798 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005228 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009798 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005389 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005389 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006907 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006907 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010525 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005228 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009798 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009798 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.011276 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011616 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011616 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006995 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005496 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005148 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005389 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005389 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006907 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006907 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011616 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.011276 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011616 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007255 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007255 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.008219 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007255 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007255 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.008219 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.008219 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.008219 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006117 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006117 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005980 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005974 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005974 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005980 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007631 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007865 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011432 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005974 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013895 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006117 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004862 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014164 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007631 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007865 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011432 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010426 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023311 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005974 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006117 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023311 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.010426 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007631 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.014164 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023311 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023311 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013895 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.004862 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007631 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004950 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004950 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007904 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006039 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006039 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.005742 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007953 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007953 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007904 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005509 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006039 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007953 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.005742 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006039 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007953 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005509 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008601 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008601 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008601 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008601 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.012004 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013129 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.013681 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006476 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014340 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.012516 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013129 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009772 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008590 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014340 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.012004 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.014032 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014260 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006476 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014340 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.014032 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009772 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008590 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014340 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014260 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012516 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.013681 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006812 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007435 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005357 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008491 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007435 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006975 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009681 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.011061 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005357 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011737 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.011061 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006975 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008491 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011737 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009681 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.004827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution : 1.5915 % ||T1||/||T2|| : 7.8635 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 | | 0.698616 | | 7 6 | 1 1 | 10 | | 0.698616 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.030606 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.030606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0124 % Double Excitation Contribution : 99.9876 % ||T1||/||T2|| : 0.0111 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 | | -0.002510 | | 3 2 | 1 1 | 4 | | -0.002510 | | 6 7 | 1 1 | 12 | | 0.007365 | | 7 6 | 1 1 | 10 | | 0.007365 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.951095 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.233430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.002225 Printed all double excitations greater than 0.199988 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= 1.610184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.310145 35.650863 2 1.322617 35.990235 3 1.621580 44.125430 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= 1.621580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.310148 35.650933 2 1.322619 35.990301 3 1.621001 44.109687 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= 1.621001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.310148 35.650929 2 1.322619 35.990297 3 1.621031 44.110490 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.753681172056702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5472 % Double Excitation Contribution : 1.4528 % ||T1||/||T2|| : 8.2361 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 | | -0.697662 | | 7 6 | 1 1 | 10 | | 0.697662 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010522 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006973 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005491 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005147 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009795 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005219 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009795 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005385 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005385 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006906 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006906 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010522 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005219 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009795 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009795 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.011256 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011613 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011613 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006973 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005491 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005147 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005385 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005385 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006906 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006906 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011613 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.011256 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011613 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007249 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007249 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.008218 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007249 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007249 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.008218 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.008218 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.008218 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006114 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006114 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005992 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005971 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005971 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005992 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007628 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007858 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011415 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005971 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013866 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006114 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004864 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014151 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007628 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007858 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011415 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010416 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023268 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005971 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006114 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023268 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.010416 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007628 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.014151 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023268 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023268 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013866 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.004864 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007628 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004950 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004950 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007901 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006037 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006037 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.005737 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007949 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007949 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007901 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005507 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006037 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007949 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.005737 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006037 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007949 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005507 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008593 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008593 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008593 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008593 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.012000 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013114 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.013672 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006470 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014324 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.012494 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013114 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009769 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008589 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014324 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.012000 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.014013 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014256 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006470 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014324 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.014013 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009769 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008589 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014324 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014256 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012494 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.013672 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006781 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007431 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005357 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008447 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007431 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006929 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009677 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.011045 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005357 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011732 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.011045 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006929 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008447 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011732 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009677 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.004821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4130 % Double Excitation Contribution : 1.5870 % ||T1||/||T2|| : 7.8748 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 | | 0.698634 | | 7 6 | 1 1 | 10 | | 0.698634 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.030557 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.030557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0134 % Double Excitation Contribution : 99.9866 % ||T1||/||T2|| : 0.0116 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 | | -0.002619 | | 3 2 | 1 1 | 4 | | -0.002619 | | 6 7 | 1 1 | 12 | | 0.007658 | | 7 6 | 1 1 | 10 | | 0.007658 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.950170 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.235304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.002312 Printed all double excitations greater than 0.199987 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= 1.322619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.310109 35.649877 2 1.322584 35.989355 Converged root to diff. 0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.052127391447584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5512 % Double Excitation Contribution : 1.4488 % ||T1||/||T2|| : 8.2477 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 | | -0.697677 | | 7 6 | 1 1 | 10 | | 0.697677 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010517 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006945 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005486 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005145 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009790 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005209 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009790 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005381 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005381 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006904 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006904 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010517 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005209 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009790 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009790 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.011231 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011609 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011609 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006945 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005486 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005145 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005381 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005381 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006904 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006904 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011609 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.011231 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011609 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007243 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007243 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.008216 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007243 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007243 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.008216 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.008216 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.008216 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006111 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006111 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006007 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005967 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005967 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006007 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007624 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007851 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011398 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005967 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013835 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006111 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004866 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014140 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007624 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007851 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011398 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010412 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023211 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005967 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006111 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023211 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.010412 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007624 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.014140 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023211 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023211 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013835 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.004866 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007624 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004951 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004951 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007896 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006034 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006034 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.005730 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007944 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007944 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007896 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005505 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006034 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007944 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.005730 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006034 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007944 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005505 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008584 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008584 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008584 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008584 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011990 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013095 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.013660 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006461 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014306 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.012470 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013095 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009760 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008585 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014306 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011990 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.013989 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014246 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006461 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014306 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.013989 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009760 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008585 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014306 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014246 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012470 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.013660 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006743 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007424 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005355 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008396 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007424 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006876 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009671 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.011028 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005355 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011724 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.011028 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006876 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008396 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011724 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009671 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.004815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4186 % Double Excitation Contribution : 1.5814 % ||T1||/||T2|| : 7.8890 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 | | 0.698654 | | 7 6 | 1 1 | 10 | | 0.698654 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.030493 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.030493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025150 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.310109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.310107 35.649812 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.064605376672461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5512 % Double Excitation Contribution : 1.4488 % ||T1||/||T2|| : 8.2477 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 | | -0.697677 | | 7 6 | 1 1 | 10 | | 0.697677 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010517 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006945 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005486 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005145 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009790 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005209 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009790 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005381 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005381 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006904 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006904 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010517 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005209 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009790 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009790 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.011231 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011609 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011609 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006945 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005486 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005145 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005381 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005381 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006904 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006904 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011609 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.011231 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011609 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007243 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007243 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.008216 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007243 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007243 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.008216 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.008216 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.008216 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006111 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006111 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006007 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005967 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005967 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006007 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007624 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007851 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011398 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005967 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013835 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006111 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004866 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014140 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007624 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007851 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011398 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010412 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023211 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005967 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006111 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023211 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.010412 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007624 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.014140 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023211 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023211 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013835 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.004866 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007624 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004951 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004951 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007896 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006034 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006034 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.005730 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007944 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007944 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007896 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005505 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006034 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007944 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.005730 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006034 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007944 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005505 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008584 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008584 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008584 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008584 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011990 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013095 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.013660 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006461 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014306 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.012470 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013095 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009760 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008585 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014306 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011990 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.013989 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014246 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006461 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014306 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.013989 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009760 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008585 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014306 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014246 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012470 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.013660 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006743 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007424 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005355 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008396 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007424 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006876 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009671 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.011028 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005355 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011724 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.011028 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006876 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008396 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011724 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009671 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.004815 ******************************************************************************* -------------------------- 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= 1.838924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2702098210 34.5641674652 2 1.3101368081 35.6506360525 3 1.5550889100 42.3161218109 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.104502063589138 @@ 4 2 -196.064575076455213 @@ 4 3 -195.819622974534184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5762 % Double Excitation Contribution (+/-): 0.1062 % / 0.3175 % ||T1||/||T2|| : 15.3292 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 | | 0.697748 | | 7 6 | 1 1 | 10 | | 0.697748 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005127 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002830 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005321 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002910 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004904 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002642 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005190 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002920 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004610 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002704 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003148 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003503 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005127 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002642 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005190 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002920 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004610 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002910 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004904 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004944 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004424 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002839 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003798 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002620 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005763 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002830 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005321 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002704 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003503 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003148 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002620 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005763 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004944 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004424 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002839 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003798 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003596 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003596 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004093 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003525 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004093 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005106 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005454 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005454 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005106 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004079 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.003006 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005925 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002981 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.007214 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.003048 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003757 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006962 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006186 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003805 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004079 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003006 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005925 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008582 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004669 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012213 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002981 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.003048 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006806 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008582 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004669 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006962 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006186 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006806 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012213 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.007214 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003757 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003805 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003871 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002987 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | -0.002615 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003979 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003871 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002809 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002987 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003979 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | -0.002615 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002809 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004242 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003441 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004242 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005750 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006535 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.007101 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006745 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003200 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004729 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005548 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006535 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002880 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004725 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004224 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007091 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005750 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007870 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007353 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003200 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007091 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007870 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002880 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004725 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004224 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004729 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007353 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005548 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007101 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006745 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004339 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003487 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003652 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003487 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005476 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004002 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004824 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003804 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005499 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004824 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005476 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003652 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005499 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.004002 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004339 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.002604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4970 % Double Excitation Contribution (+/-): 0.1187 % / 0.3843 % ||T1||/||T2|| : 14.0641 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 | | 0.701058 | | 7 6 | 1 1 | 10 | | -0.701058 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.015945 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.015945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0661 % Double Excitation Contribution (+/-): 0.1890 % / 99.7449 % ||T1||/||T2|| : 0.0257 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 | | 0.017436 | | 7 6 | 1 1 | 10 | | -0.017436 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.951624 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.231441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.005142 Printed all double excitations greater than 0.199934 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= 1.555089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270156 34.562697 2 1.310079 35.649077 3 1.571078 42.751208 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= 1.571078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270161 34.562850 2 1.310086 35.649246 3 1.570248 42.728624 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= 1.570248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270161 34.562842 2 1.310085 35.649238 3 1.570291 42.729801 Converged root to diff. -0.000043 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.804420536728117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5776 % Double Excitation Contribution (+/-): 0.1059 % / 0.3165 % ||T1||/||T2|| : 15.3539 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 | | 0.697754 | | 7 6 | 1 1 | 10 | | 0.697754 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005125 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002828 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005309 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002909 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004902 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002637 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005180 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002919 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004607 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002701 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003147 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003502 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005125 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002637 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005180 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002919 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004607 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002909 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004902 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004924 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004418 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002837 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003797 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002620 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005761 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002828 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005309 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002701 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003502 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003147 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002620 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005761 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004924 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004418 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002837 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003797 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003592 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003592 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004092 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003524 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004092 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005102 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005435 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005435 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005102 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004074 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002999 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005915 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002979 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.007196 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.003046 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003750 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006953 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006183 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003803 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004074 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002999 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005915 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008548 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004662 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012179 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002979 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.003046 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006788 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008548 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004662 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006953 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006183 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006788 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012179 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.007196 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003750 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003803 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003869 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002986 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | -0.002613 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003976 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003869 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002808 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002986 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003976 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | -0.002613 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002808 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004237 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003438 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004237 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005746 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006526 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.007093 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006739 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003196 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004720 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005535 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006526 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002879 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004723 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004223 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007081 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005746 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007852 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007349 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003196 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007081 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007852 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002879 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004723 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004223 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004720 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007349 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005535 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007093 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006739 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004320 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003483 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003627 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003483 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005448 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004000 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004816 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003802 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005494 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004816 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005448 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003627 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005494 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.004000 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004320 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199577 Printed all double excitations greater than 0.002600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4991 % Double Excitation Contribution (+/-): 0.1183 % / 0.3826 % ||T1||/||T2|| : 14.0940 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 | | 0.701067 | | 7 6 | 1 1 | 10 | | -0.701067 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.015910 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.015910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0733 % Double Excitation Contribution (+/-): 0.1932 % / 99.7335 % ||T1||/||T2|| : 0.0271 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 | | 0.018368 | | 7 6 | 1 1 | 10 | | -0.018368 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.950326 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.233930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.005414 Printed all double excitations greater than 0.199927 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= 1.310085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270122 34.561770 2 1.310041 35.648032 Converged root to diff. 0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.064670782347207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5786 % Double Excitation Contribution (+/-): 0.1056 % / 0.3158 % ||T1||/||T2|| : 15.3720 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 | | 0.697760 | | 7 6 | 1 1 | 10 | | 0.697760 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005122 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002826 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005299 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002907 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004899 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002633 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005171 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002917 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004604 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002699 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003145 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003501 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005122 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002633 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005171 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002917 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004604 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002907 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004899 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004913 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004413 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002836 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003796 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002619 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005759 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002826 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005299 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002699 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003501 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003145 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002619 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005759 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004913 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004413 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002836 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003796 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003589 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003589 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004090 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003522 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004090 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005095 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005423 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005423 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005095 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004071 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002994 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005908 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002978 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.007185 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.003044 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003745 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006947 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006179 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003801 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004071 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002994 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005908 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008527 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004658 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012162 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002978 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.003044 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006776 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008527 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004658 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006947 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006179 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006776 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012162 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.007185 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003745 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003801 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003867 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002984 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | -0.002611 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003974 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003867 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002807 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002984 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003974 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | -0.002611 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002807 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004234 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003435 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004234 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005740 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006518 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.007085 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006733 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003191 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004711 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005526 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006518 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002875 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004718 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004221 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007071 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005740 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007842 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007343 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003191 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007071 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007842 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002875 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004718 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004221 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004711 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007343 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005526 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007085 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006733 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004309 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003478 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003610 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003478 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005430 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003996 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004807 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003799 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005489 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004807 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005430 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003610 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005489 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003996 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004309 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.002597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5008 % Double Excitation Contribution (+/-): 0.1179 % / 0.3813 % ||T1||/||T2|| : 14.1176 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 | | 0.701071 | | 7 6 | 1 1 | 10 | | -0.701071 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.015875 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.015875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014131 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.270122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270114 34.561549 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.104598279007092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5789 % Double Excitation Contribution (+/-): 0.1055 % / 0.3156 % ||T1||/||T2|| : 15.3770 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 | | 0.697758 | | 7 6 | 1 1 | 10 | | 0.697758 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005122 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002826 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005298 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002908 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004900 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002632 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005170 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002917 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004605 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002698 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003146 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003501 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005122 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002632 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005170 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002917 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004605 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002908 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004900 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004907 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004411 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002835 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003796 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002620 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005759 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002826 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005298 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002698 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003501 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003146 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002620 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005759 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004907 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004411 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002835 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003796 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003589 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003589 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004090 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003522 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004090 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005097 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005418 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005418 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005097 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004069 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002993 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005906 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002977 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.007179 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.003044 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003744 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006945 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006180 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003801 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004069 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002993 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005906 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008519 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004658 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012149 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002977 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.003044 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006770 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008519 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004658 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006945 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006180 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006770 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012149 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.007179 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003744 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003801 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003867 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002984 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | -0.002611 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003974 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003867 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002806 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002984 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003974 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | -0.002611 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002806 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004232 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003435 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004232 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005741 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006517 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.007085 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006733 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003192 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004711 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005523 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006517 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002877 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004719 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004222 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007071 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005741 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007837 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007344 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003192 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007071 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007837 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002877 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004719 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004222 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004711 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007344 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005523 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007085 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006733 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004304 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003479 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003603 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003479 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005422 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003998 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004807 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003801 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005490 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004807 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005422 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003603 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005490 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003998 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004304 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.002596 ******************************************************************************* -------------------------- 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= 1.454890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9643746152 26.2419681763 2 1.0453604600 28.4457051146 3 1.4617809757 39.7770837595 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.410337269353732 @@ 5 2 -196.329351424556137 @@ 5 3 -195.912930908883084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3787 % Double Excitation Contribution : 1.6213 % ||T1||/||T2|| : 7.7898 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 | | 0.700603 | | 3 7 | 1 1 | 35 | | -0.700603 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035472 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.027687 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.035472 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.027687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2499 % Double Excitation Contribution : 1.7501 % ||T1||/||T2|| : 7.4927 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 | | 0.696207 | | 3 7 | 1 1 | 35 | | 0.696207 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035614 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.035614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198242 Printed all double excitations greater than 0.026458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8335 % Double Excitation Contribution : 3.1665 % ||T1||/||T2|| : 5.5300 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 | | 0.968560 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.045762 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.047870 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.053275 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.053275 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.045654 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049645 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.037717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.035589 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= 1.461781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964377 26.242043 2 1.045362 28.445752 3 1.461796 39.777503 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.912915509362875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3787 % Double Excitation Contribution : 1.6213 % ||T1||/||T2|| : 7.7898 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 | | 0.700603 | | 3 7 | 1 1 | 35 | | -0.700603 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035472 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.027687 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.035472 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.027687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2499 % Double Excitation Contribution : 1.7501 % ||T1||/||T2|| : 7.4927 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 | | 0.696207 | | 3 7 | 1 1 | 35 | | 0.696207 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035614 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.035614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198242 Printed all double excitations greater than 0.026458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8335 % Double Excitation Contribution : 3.1665 % ||T1||/||T2|| : 5.5300 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 | | 0.968560 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.045762 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.047870 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.053275 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.053275 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.045654 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049645 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.037717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.035589 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= 1.045362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964258 26.238800 2 1.045303 28.444136 Converged root to diff. 0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.329409102333329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3860 % Double Excitation Contribution : 1.6140 % ||T1||/||T2|| : 7.8076 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 | | 0.700631 | | 3 7 | 1 1 | 35 | | -0.700631 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035389 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.027642 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.035389 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.027642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2575 % Double Excitation Contribution : 1.7425 % ||T1||/||T2|| : 7.5093 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 | | 0.696224 | | 3 7 | 1 1 | 35 | | 0.696224 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035523 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.035523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026401 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964241 26.238326 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.410471107980982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3872 % Double Excitation Contribution : 1.6128 % ||T1||/||T2|| : 7.8106 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 | | 0.700636 | | 3 7 | 1 1 | 35 | | -0.700636 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035380 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.027636 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.035380 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.027636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025399 ******************************************************************************* -------------------------- 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= 1.394807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8857649289 24.1028897990 2 0.9316153913 25.3505443475 3 1.4011789567 38.1280189389 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.488946955679040 @@ 5 2 -196.443096493284685 @@ 5 3 -195.973532927797379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5896 % Double Excitation Contribution (+/-): 0.1120 % / 0.2984 % ||T1||/||T2|| : 15.5778 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 | | 0.699745 | | 3 7 | 1 1 | 35 | | 0.699745 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016107 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5310 % Double Excitation Contribution (+/-): 0.1132 % / 0.3557 % ||T1||/||T2|| : 14.5685 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 | | 0.703735 | | 3 7 | 1 1 | 35 | | -0.703735 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016628 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1174 % Double Excitation Contribution (+/-): 0.2729 % / 0.6097 % ||T1||/||T2|| : 10.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.221804 | | 5 1 | 1 3 | 13 | | 0.960341 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.019421 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.023609 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.026605 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.023609 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.026605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018790 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= 1.401179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885769 24.103001 2 0.931619 25.350642 3 1.401194 38.128437 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.973517581431992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5896 % Double Excitation Contribution (+/-): 0.1120 % / 0.2984 % ||T1||/||T2|| : 15.5778 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 | | 0.699745 | | 3 7 | 1 1 | 35 | | 0.699745 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016107 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5310 % Double Excitation Contribution (+/-): 0.1132 % / 0.3557 % ||T1||/||T2|| : 14.5685 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 | | 0.703735 | | 3 7 | 1 1 | 35 | | -0.703735 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016628 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1174 % Double Excitation Contribution (+/-): 0.2729 % / 0.6097 % ||T1||/||T2|| : 10.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.221804 | | 5 1 | 1 3 | 13 | | 0.960341 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.019421 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.023609 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.026605 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.023609 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.026605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018790 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= 0.931619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885582 24.097921 2 0.931474 25.346706 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= 0.931474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885582 24.097919 2 0.931474 25.346704 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.443237607327035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5917 % Double Excitation Contribution (+/-): 0.1115 % / 0.2968 % ||T1||/||T2|| : 15.6181 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 | | 0.699754 | | 3 7 | 1 1 | 35 | | 0.699754 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016036 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5334 % Double Excitation Contribution (+/-): 0.1126 % / 0.3540 % ||T1||/||T2|| : 14.6050 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 | | 0.703746 | | 3 7 | 1 1 | 35 | | -0.703746 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016551 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013662 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.885582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885559 24.097275 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.489153293571007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5917 % Double Excitation Contribution (+/-): 0.1115 % / 0.2968 % ||T1||/||T2|| : 15.6181 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 | | 0.699754 | | 3 7 | 1 1 | 35 | | 0.699754 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016036 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012780 ******************************************************************************* -------------------------- 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= 1.662074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9475473633 25.7840753611 2 1.2795206931 34.8175291858 3 1.6554004212 45.0457368815 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.427164521200609 @@ 6 2 -196.095191191395429 @@ 6 3 -195.719311463384230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5797 % Double Excitation Contribution : 2.4203 % ||T1||/||T2|| : 6.3495 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 | | 0.982663 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.034810 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.031884 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.032179 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.063775 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.045789 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033371 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.032875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8722 % Double Excitation Contribution : 2.1278 % ||T1||/||T2|| : 6.7820 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 | | 0.981099 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.030307 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043487 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.029679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8876 % Double Excitation Contribution : 28.1124 % ||T1||/||T2|| : 1.5991 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 | | 0.838897 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.404116 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.181949 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.202435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.169573 Printed all double excitations greater than 0.106042 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= 1.655400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947540 25.783869 2 1.279517 34.817438 3 1.655441 45.046850 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.719270562966273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5798 % Double Excitation Contribution : 2.4202 % ||T1||/||T2|| : 6.3497 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 | | 0.982664 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.034810 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.031884 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.032170 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.063775 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.045790 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033371 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.032875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8722 % Double Excitation Contribution : 2.1278 % ||T1||/||T2|| : 6.7821 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 | | 0.981099 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.030308 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043486 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.029679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9575 % Double Excitation Contribution : 28.0425 % ||T1||/||T2|| : 1.6019 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 | | 0.839310 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.403541 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.181691 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.202085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.169655 Printed all double excitations greater than 0.105910 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= 1.279517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947191 25.774372 2 1.279390 34.813972 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= 1.279390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947191 25.774368 2 1.279390 34.813971 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.095321962538691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6009 % Double Excitation Contribution : 2.3991 % ||T1||/||T2|| : 6.3782 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 | | 0.982776 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.034604 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.031759 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.031704 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.063493 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.045513 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033253 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.032684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8851 % Double Excitation Contribution : 2.1149 % ||T1||/||T2|| : 6.8032 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 | | 0.981171 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.030222 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043298 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029085 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946934 25.767374 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.946934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946933 25.767369 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.427778484840758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6165 % Double Excitation Contribution : 2.3835 % ||T1||/||T2|| : 6.3996 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 | | 0.982859 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.034454 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.031667 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.031363 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.063284 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.045312 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033161 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.032542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030877 ******************************************************************************* -------------------------- 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= 1.644262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9392065923 25.5571114361 2 1.2260899252 33.3636040302 3 1.6403574044 44.6363955738 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.435505292224832 @@ 6 2 -196.148621959358479 @@ 6 3 -195.734354480106333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3780 % Double Excitation Contribution (+/-): 0.1306 % / 0.4914 % ||T1||/||T2|| : 12.6404 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 | | 0.992658 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.027140 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.016758 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.023508 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017490 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.1737 % / 0.4736 % ||T1||/||T2|| : 12.3881 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 | | 0.979136 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1039 % Double Excitation Contribution (+/-): 0.3168 % / 7.5793 % ||T1||/||T2|| : 3.4153 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 | | 0.943726 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.208160 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.100897 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.100897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056200 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= 1.640357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.939201 25.556949 2 1.226087 33.363522 3 1.640352 44.636246 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.734359966235928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3780 % Double Excitation Contribution (+/-): 0.1306 % / 0.4914 % ||T1||/||T2|| : 12.6404 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 | | 0.992659 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.027140 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.016758 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.023508 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017490 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.1737 % / 0.4736 % ||T1||/||T2|| : 12.3881 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 | | 0.979137 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1039 % Double Excitation Contribution (+/-): 0.3168 % / 7.5793 % ||T1||/||T2|| : 3.4153 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 | | 0.943727 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.208160 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.100897 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.100897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056200 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= 1.226087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938787 25.545688 2 1.225939 33.359498 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= 1.225939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938787 25.545683 2 1.225939 33.359495 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.148772961309021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3835 % Double Excitation Contribution (+/-): 0.1296 % / 0.4869 % ||T1||/||T2|| : 12.6965 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 | | 0.992688 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.026983 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.016618 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.023364 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017422 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3580 % Double Excitation Contribution (+/-): 0.1723 % / 0.4697 % ||T1||/||T2|| : 12.4405 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 | | 0.979163 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016025 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.938787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938549 25.539214 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.938549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938549 25.539207 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.436163266545776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3867 % Double Excitation Contribution (+/-): 0.1290 % / 0.4843 % ||T1||/||T2|| : 12.7305 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 | | 0.992707 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.026893 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.016541 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.023283 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017384 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015662 ******************************************************************************* -------------------------- 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= 1.662074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9475473633 25.7840753611 2 1.2795206931 34.8175291858 3 1.6554004212 45.0457368815 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.427164521200581 @@ 7 2 -196.095191191395429 @@ 7 3 -195.719311463384230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5797 % Double Excitation Contribution : 2.4203 % ||T1||/||T2|| : 6.3495 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 | | 0.982663 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.032179 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.034810 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.031884 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033371 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.032875 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.045789 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.063775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8722 % Double Excitation Contribution : 2.1278 % ||T1||/||T2|| : 6.7820 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 | | 0.981099 | +-----------------------------------------------------------------------------+ | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.030307 | | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.029679 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8876 % Double Excitation Contribution : 28.1124 % ||T1||/||T2|| : 1.5991 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 | | 0.838897 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.404116 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.181949 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.202435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.169573 Printed all double excitations greater than 0.106042 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= 1.655400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947540 25.783869 2 1.279517 34.817438 3 1.655441 45.046850 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.719270562966244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5798 % Double Excitation Contribution : 2.4202 % ||T1||/||T2|| : 6.3497 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 | | 0.982664 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.032170 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.034810 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.031884 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033371 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.032875 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.045790 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.063775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8722 % Double Excitation Contribution : 2.1278 % ||T1||/||T2|| : 6.7821 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 | | 0.981099 | +-----------------------------------------------------------------------------+ | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.030308 | | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.029679 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9575 % Double Excitation Contribution : 28.0425 % ||T1||/||T2|| : 1.6019 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 | | 0.839310 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.403541 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.181691 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.202085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.169655 Printed all double excitations greater than 0.105910 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= 1.279517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947191 25.774372 2 1.279390 34.813972 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= 1.279390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947191 25.774368 2 1.279390 34.813971 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.095321962538662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6009 % Double Excitation Contribution : 2.3991 % ||T1||/||T2|| : 6.3782 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 | | 0.982776 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.031704 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.034604 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.031759 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033253 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.032684 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.045513 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.063493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8851 % Double Excitation Contribution : 2.1149 % ||T1||/||T2|| : 6.8032 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 | | 0.981171 | +-----------------------------------------------------------------------------+ | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.030222 | | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.029532 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029085 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946934 25.767374 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.946934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946933 25.767369 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.427778484840758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6165 % Double Excitation Contribution : 2.3835 % ||T1||/||T2|| : 6.3996 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 | | 0.982859 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.031363 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.034454 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.031667 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033161 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.032542 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.045312 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.063284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030877 ******************************************************************************* -------------------------- 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= 1.644262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9392065923 25.5571114361 2 1.2260899252 33.3636040302 3 1.6403574044 44.6363955738 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.435505292224832 @@ 7 2 -196.148621959358479 @@ 7 3 -195.734354480106333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3780 % Double Excitation Contribution (+/-): 0.1306 % / 0.4914 % ||T1||/||T2|| : 12.6404 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 | | 0.992658 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.016758 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017490 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018222 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.023508 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.027140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.1737 % / 0.4736 % ||T1||/||T2|| : 12.3881 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 | | 0.979136 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1039 % Double Excitation Contribution (+/-): 0.3168 % / 7.5793 % ||T1||/||T2|| : 3.4153 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 | | 0.943726 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.208160 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.100897 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.100897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056200 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= 1.640357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.939201 25.556949 2 1.226087 33.363522 3 1.640352 44.636246 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.734359966235928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3780 % Double Excitation Contribution (+/-): 0.1306 % / 0.4914 % ||T1||/||T2|| : 12.6404 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 | | 0.992659 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.016758 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017490 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018222 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.023508 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.027140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.1737 % / 0.4736 % ||T1||/||T2|| : 12.3881 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 | | 0.979137 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1039 % Double Excitation Contribution (+/-): 0.3168 % / 7.5793 % ||T1||/||T2|| : 3.4153 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 | | 0.943727 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.208160 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.100897 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.100897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056200 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= 1.226087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938787 25.545688 2 1.225939 33.359498 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= 1.225939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938787 25.545683 2 1.225939 33.359495 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.148772961309021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3835 % Double Excitation Contribution (+/-): 0.1296 % / 0.4869 % ||T1||/||T2|| : 12.6965 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 | | 0.992688 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.016618 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017422 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018090 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.023364 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.026983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3580 % Double Excitation Contribution (+/-): 0.1723 % / 0.4697 % ||T1||/||T2|| : 12.4405 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 | | 0.979163 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016025 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.938787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938549 25.539214 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.938549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938549 25.539207 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.436163266545776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3867 % Double Excitation Contribution (+/-): 0.1290 % / 0.4843 % ||T1||/||T2|| : 12.7305 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 | | 0.992707 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.016541 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017384 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018014 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.023283 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.026893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015662 ******************************************************************************* -------------------------- 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= 1.908426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9645407803 26.2464897598 2 0.9650264110 26.2597044421 3 1.7038419878 46.3638989632 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.410171104209212 @@ 8 2 -196.409685473556664 @@ 8 3 -195.670869896738878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3693 % Double Excitation Contribution : 1.6307 % ||T1||/||T2|| : 7.7667 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 | | 0.700568 | | 3 6 | 1 1 | 10 | | 0.700568 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.030707 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4179 % Double Excitation Contribution : 1.5821 % ||T1||/||T2|| : 7.8872 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 | | 0.700546 | | 3 6 | 1 1 | 10 | | -0.700546 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.030441 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0402 % Double Excitation Contribution : 99.9598 % ||T1||/||T2|| : 0.0201 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 | | -0.013860 | | 3 6 | 1 1 | 10 | | 0.013860 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.702626 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.702626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.004011 Printed all double excitations greater than 0.199960 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= 1.703842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964459 26.244275 2 0.964945 26.257498 3 1.714103 46.643115 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= 1.714103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964464 26.244402 2 0.964950 26.257628 3 1.713617 46.629889 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= 1.713617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964464 26.244396 2 0.964950 26.257622 3 1.713640 46.630517 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.661071878492805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3738 % Double Excitation Contribution : 1.6262 % ||T1||/||T2|| : 7.7777 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 | | 0.700585 | | 3 6 | 1 1 | 10 | | 0.700585 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.030642 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4219 % Double Excitation Contribution : 1.5781 % ||T1||/||T2|| : 7.8973 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 | | 0.700561 | | 3 6 | 1 1 | 10 | | -0.700561 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.030386 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0400 % Double Excitation Contribution : 99.9600 % ||T1||/||T2|| : 0.0200 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 | | -0.013796 | | 3 6 | 1 1 | 10 | | 0.013796 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.702498 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.702498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.004000 Printed all double excitations greater than 0.199960 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= 0.964950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964239 26.238290 2 0.964723 26.251454 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= 0.964723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964239 26.238288 2 0.964723 26.251452 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 -196.409988751564072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution : 1.6126 % ||T1||/||T2|| : 7.8109 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 | | 0.700636 | | 3 6 | 1 1 | 10 | | 0.700636 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.030455 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4341 % Double Excitation Contribution : 1.5659 % ||T1||/||T2|| : 7.9284 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 | | 0.700608 | | 3 6 | 1 1 | 10 | | -0.700608 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.030194 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025027 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964239 26.238284 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.410472666307697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution : 1.6126 % ||T1||/||T2|| : 7.8109 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 | | 0.700636 | | 3 6 | 1 1 | 10 | | 0.700636 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.030455 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025398 ******************************************************************************* -------------------------- 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= 1.892179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9318155272 25.3559903246 2 0.9669682369 26.3125442139 3 1.7103341365 46.5405593158 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.442896357302658 @@ 8 2 -196.407743647615263 @@ 8 3 -195.664377748041659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5280 % Double Excitation Contribution (+/-): 0.1140 % / 0.3580 % ||T1||/||T2|| : 14.5219 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 | | 0.703722 | | 3 6 | 1 1 | 10 | | 0.703722 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014750 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.013740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4756 % Double Excitation Contribution (+/-): 0.1309 % / 0.3935 % ||T1||/||T2|| : 13.7729 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 | | 0.704296 | | 3 6 | 1 1 | 10 | | -0.704296 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014984 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0154 % Double Excitation Contribution (+/-): 0.0661 % / 99.9185 % ||T1||/||T2|| : 0.0124 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 | | 0.008116 | | 3 6 | 1 1 | 10 | | 0.008116 | | 6 3 | 1 1 | 6 | | -0.003261 | | 7 2 | 1 1 | 4 | | -0.003261 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.701629 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.701629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.002482 Printed all double excitations greater than 0.199985 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= 1.710334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931736 25.353831 2 0.966893 26.310491 3 1.718204 46.754711 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= 1.718204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931741 25.353971 2 0.966889 26.310395 3 1.717880 46.745883 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= 1.717880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931741 25.353965 2 0.966889 26.310389 3 1.717893 46.746247 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.656818848598533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5291 % Double Excitation Contribution (+/-): 0.1137 % / 0.3572 % ||T1||/||T2|| : 14.5385 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 | | 0.703728 | | 3 6 | 1 1 | 10 | | 0.703728 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014732 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4769 % Double Excitation Contribution (+/-): 0.1306 % / 0.3925 % ||T1||/||T2|| : 13.7906 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 | | 0.704301 | | 3 6 | 1 1 | 10 | | -0.704301 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014956 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0154 % Double Excitation Contribution (+/-): 0.0670 % / 99.9176 % ||T1||/||T2|| : 0.0124 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 | | 0.008079 | | 3 6 | 1 1 | 10 | | 0.008079 | | 6 3 | 1 1 | 6 | | -0.003360 | | 7 2 | 1 1 | 4 | | -0.003360 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.701516 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.701516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.002483 Printed all double excitations greater than 0.199985 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= 0.966889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931483 25.346947 2 0.966646 26.303765 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= 0.966646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931483 25.346944 2 0.966645 26.303762 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 -196.408066402344872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5332 % Double Excitation Contribution (+/-): 0.1127 % / 0.3541 % ||T1||/||T2|| : 14.6023 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 | | 0.703745 | | 3 6 | 1 1 | 10 | | 0.703745 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014633 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4823 % Double Excitation Contribution (+/-): 0.1291 % / 0.3886 % ||T1||/||T2|| : 13.8626 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 | | 0.704323 | | 3 6 | 1 1 | 10 | | -0.704323 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014850 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014390 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.931483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931467 25.346501 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.443245089209597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5332 % Double Excitation Contribution (+/-): 0.1127 % / 0.3541 % ||T1||/||T2|| : 14.6023 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 | | 0.703745 | | 3 6 | 1 1 | 10 | | 0.703745 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014633 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013665 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.0242133406 Total MP2 energy: -197.3637810711 Total CC2 energy: -197.3647471751 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3248928 | 36.05217 | 290780.352 | 98.97 | | ^1Ag | 2 | 1.4702999 | 40.00890 | 322693.534 | 98.27 | | ^1Ag | 3 | 1.6361240 | 44.52120 | 359087.708 | 97.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2083041 | 32.87963 | 265192.088 | 99.72 | | ^3Ag | 2 | 1.2720238 | 34.61353 | 279176.943 | 99.64 | | ^3Ag | 3 | 1.5167236 | 41.27215 | 332882.354 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7486059 | 20.37060 | 164300.008 | 97.91 | | ^1B3u | 2 | 1.6911095 | 46.01743 | 371155.634 | 98.38 | | ^1B3u | 3 | 1.7772205 | 48.36063 | 390054.802 | 98.64 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7127788 | 19.39570 | 156436.866 | 99.32 | | ^3B3u | 2 | 1.6515136 | 44.93997 | 362465.341 | 99.53 | | ^3B3u | 3 | 1.7149268 | 46.66553 | 376382.921 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7486059 | 20.37060 | 164300.008 | 97.91 | | ^1B2u | 2 | 1.6911095 | 46.01743 | 371155.634 | 98.38 | | ^1B2u | 3 | 1.7772205 | 48.36063 | 390054.802 | 98.64 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7127788 | 19.39570 | 156436.866 | 99.32 | | ^3B2u | 2 | 1.6515136 | 44.93997 | 362465.341 | 99.53 | | ^3B2u | 3 | 1.7149268 | 46.66553 | 376382.921 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3120579 | 35.70291 | 287963.412 | 98.88 | | ^1B1g | 2 | 1.3248928 | 36.05217 | 290780.363 | 98.82 | | ^1B1g | 3 | 1.8752830 | 51.02905 | 411577.042 | 97.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2720236 | 34.61352 | 279176.898 | 99.64 | | ^3B1g | 2 | 1.3127921 | 35.72289 | 288124.566 | 99.60 | | ^3B1g | 3 | 1.8491151 | 50.31698 | 405833.857 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9656232 | 26.27594 | 211929.799 | 98.80 | | ^1B1u | 2 | 1.0478045 | 28.51221 | 229966.502 | 98.67 | | ^1B1u | 3 | 1.4524025 | 39.52188 | 318765.491 | 97.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.8869155 | 24.13420 | 194655.447 | 99.65 | | ^3B1u | 2 | 0.9324373 | 25.37291 | 204646.339 | 99.61 | | ^3B1u | 3 | 1.3942830 | 37.94037 | 306009.742 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.9485940 | 25.81256 | 208192.311 | 98.39 | | ^1B2g | 2 | 1.2803848 | 34.84104 | 281011.970 | 98.48 | | ^1B2g | 3 | 1.6683288 | 45.39754 | 366155.850 | 96.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9387311 | 25.54417 | 206027.659 | 99.52 | | ^3B2g | 2 | 1.2269470 | 33.38693 | 269283.744 | 99.51 | | ^3B2g | 3 | 1.6491103 | 44.87457 | 361937.879 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.9485940 | 25.81256 | 208192.311 | 98.39 | | ^1B3g | 2 | 1.2803848 | 34.84104 | 281011.970 | 98.48 | | ^1B3g | 3 | 1.6683288 | 45.39754 | 366155.850 | 96.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9387311 | 25.54417 | 206027.659 | 99.52 | | ^3B3g | 2 | 1.2269470 | 33.38693 | 269283.744 | 99.51 | | ^3B3g | 3 | 1.6491103 | 44.87457 | 361937.879 | 98.70 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9656232 | 26.27594 | 211929.802 | 98.80 | | ^1Au | 2 | 0.9663299 | 26.29517 | 212084.899 | 98.82 | | ^1Au | 3 | 2.2329965 | 60.76293 | 490086.089 | 97.42 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9324375 | 25.37292 | 204646.381 | 99.61 | | ^3Au | 2 | 0.9681692 | 26.34523 | 212488.587 | 99.58 | | ^3Au | 3 | 2.2046193 | 59.99074 | 483858.005 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.0398543946 2 ^1Ag -195.8944472364 3 ^1Ag -195.7286231795 1 ^3Ag -196.1564431026 2 ^3Ag -196.0927234144 3 ^3Ag -195.8480235544 1 ^1B3u -196.6161412508 2 ^1B3u -195.6736376617 3 ^1B3u -195.5875267128 1 ^3B3u -196.6519683592 2 ^3B3u -195.7132335494 3 ^3B3u -195.6498203873 1 ^1B2u -196.6161412508 2 ^1B2u -195.6736376617 3 ^1B2u -195.5875267128 1 ^3B2u -196.6519683592 2 ^3B2u -195.7132335494 3 ^3B2u -195.6498203873 1 ^1B1g -196.0526893159 2 ^1B1g -196.0398543456 3 ^1B1g -195.4894641733 1 ^3B1g -196.0927236204 2 ^3B1g -196.0519550441 3 ^3B1g -195.5156320464 1 ^1B1u -196.3991239518 2 ^1B1u -196.3169426875 3 ^1B1u -195.9123447176 1 ^3B1u -196.4778316896 2 ^3B1u -196.4323098363 3 ^3B1u -195.9704641861 1 ^1B2g -196.4161532010 2 ^1B2g -196.0843624185 3 ^1B2g -195.6964183541 1 ^3B2g -196.4260160829 2 ^3B2g -196.1378001487 3 ^3B2g -195.7156368412 1 ^1B3g -196.4161532010 2 ^1B3g -196.0843624185 3 ^1B3g -195.6964183541 1 ^3B3g -196.4260160829 2 ^3B3g -196.1378001487 3 ^3B3g -195.7156368412 1 ^1Au -196.3991239367 2 ^1Au -196.3984172640 3 ^1Au -195.1317506283 1 ^3Au -196.4323096472 2 ^3Au -196.3965779276 3 ^3Au -195.1601278676 Total SCF energy: -197.0242133406 Total RSTAR energy: -197.3647471751 Total CCSD energy: -197.3713057456 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3220811 | 35.97566 | 290163.257 | 98.71 | | ^1Ag | 2 | 1.4662001 | 39.89733 | 321793.724 | 97.64 | | ^1Ag | 3 | 1.6283125 | 44.30864 | 357373.285 | 95.12 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2052816 | 32.79738 | 264528.728 | 99.70 | | ^3Ag | 2 | 1.2695154 | 34.54527 | 278626.413 | 99.60 | | ^3Ag | 3 | 1.5107448 | 41.10946 | 331570.150 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7504501 | 20.42079 | 164704.759 | 97.64 | | ^1B3u | 2 | 1.6850909 | 45.85365 | 369834.693 | 97.80 | | ^1B3u | 3 | 1.7737915 | 48.26732 | 389302.235 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7146605 | 19.44690 | 156849.849 | 99.31 | | ^3B3u | 2 | 1.6457714 | 44.78372 | 361205.068 | 99.41 | | ^3B3u | 3 | 1.7094286 | 46.51592 | 375176.215 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7504501 | 20.42079 | 164704.759 | 97.64 | | ^1B2u | 2 | 1.6850909 | 45.85365 | 369834.693 | 97.80 | | ^1B2u | 3 | 1.7737915 | 48.26732 | 389302.235 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7146605 | 19.44690 | 156849.849 | 99.31 | | ^3B2u | 2 | 1.6457714 | 44.78372 | 361205.068 | 99.41 | | ^3B2u | 3 | 1.7094286 | 46.51592 | 375176.215 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3095678 | 35.63515 | 287416.915 | 98.62 | | ^1B1g | 2 | 1.3220807 | 35.97565 | 290163.170 | 98.50 | | ^1B1g | 3 | 1.8214388 | 49.56387 | 399759.612 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2695150 | 34.54526 | 278626.326 | 99.60 | | ^3B1g | 2 | 1.3092912 | 35.62763 | 287356.196 | 99.53 | | ^3B1g | 3 | 1.8389244 | 50.03968 | 403597.253 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9631982 | 26.20996 | 211397.559 | 98.47 | | ^1B1u | 2 | 1.0451874 | 28.44099 | 229392.107 | 98.35 | | ^1B1u | 3 | 1.4548898 | 39.58956 | 319311.394 | 97.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.8840599 | 24.05649 | 194028.718 | 99.61 | | ^3B1u | 2 | 0.9303077 | 25.31496 | 204178.948 | 99.56 | | ^3B1u | 3 | 1.3948074 | 37.95464 | 306124.838 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.9440178 | 25.68803 | 207187.962 | 97.82 | | ^1B2g | 2 | 1.2777625 | 34.76969 | 280436.444 | 98.05 | | ^1B2g | 3 | 1.6620742 | 45.22734 | 364783.114 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9352963 | 25.45071 | 205273.816 | 99.44 | | ^3B2g | 2 | 1.2242411 | 33.31329 | 268689.859 | 99.41 | | ^3B2g | 3 | 1.6442621 | 44.74265 | 360873.816 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.9440178 | 25.68803 | 207187.962 | 97.82 | | ^1B3g | 2 | 1.2777625 | 34.76969 | 280436.444 | 98.05 | | ^1B3g | 3 | 1.6620742 | 45.22734 | 364783.114 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9352963 | 25.45071 | 205273.816 | 99.44 | | ^3B3g | 2 | 1.2242411 | 33.31329 | 268689.859 | 99.41 | | ^3B3g | 3 | 1.6442621 | 44.74265 | 360873.816 | 97.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9631982 | 26.20996 | 211397.559 | 98.47 | | ^1Au | 2 | 0.9636485 | 26.22221 | 211496.399 | 98.51 | | ^1Au | 3 | 1.9084257 | 51.93091 | 418851.029 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9303079 | 25.31497 | 204178.976 | 99.56 | | ^3Au | 2 | 0.9654512 | 26.27126 | 211892.046 | 99.51 | | ^3Au | 3 | 1.8921790 | 51.48881 | 415285.275 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.0492246581 2 ^1Ag -195.9051056432 3 ^1Ag -195.7429932352 1 ^3Ag -196.1660241656 2 ^3Ag -196.1017903857 3 ^3Ag -195.8605609693 1 ^1B3u -196.6208556371 2 ^1B3u -195.6862148797 3 ^1B3u -195.5975142308 1 ^3B3u -196.6566452443 2 ^3B3u -195.7255343441 3 ^3B3u -195.6618771156 1 ^1B2u -196.6208556371 2 ^1B2u -195.6862148797 3 ^1B2u -195.5975142308 1 ^3B2u -196.6566452443 2 ^3B2u -195.7255343441 3 ^3B2u -195.6618771156 1 ^1B1g -196.0617379100 2 ^1B1g -196.0492250541 3 ^1B1g -195.5498669165 1 ^3B1g -196.1017907845 2 ^3B1g -196.0620145690 3 ^3B1g -195.5323813346 1 ^1B1u -196.4081075880 2 ^1B1u -196.3261183901 3 ^1B1u -195.9164159697 1 ^3B1u -196.4872458517 2 ^3B1u -196.4409979974 3 ^3B1u -195.9764983427 1 ^1B2g -196.4272879199 2 ^1B2g -196.0935432796 3 ^1B2g -195.7092315681 1 ^3B2g -196.4360094125 2 ^3B2g -196.1470646590 3 ^3B2g -195.7270436412 1 ^1B3g -196.4272879199 2 ^1B3g -196.0935432796 3 ^1B3g -195.7092315681 1 ^3B3g -196.4360094125 2 ^3B3g -196.1470646590 3 ^3B3g -195.7270436412 1 ^1Au -196.4081075881 2 ^1Au -196.4076572387 3 ^1Au -195.4628800168 1 ^3Au -196.4409978713 2 ^3Au -196.4058545381 3 ^3Au -195.4791267901 Total SCF energy: -197.0242133406 Total RSTAR energy: -197.3713057456 Total CC3 energy: -197.3747118845 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3225844 | 35.98935 | 290273.713 | 98.64 | | ^1Ag | 2 | 1.4650750 | 39.86672 | 321546.800 | 96.89 | | ^1Ag | 3 | 1.6117245 | 43.85726 | 353732.648 | 75.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2064992 | 32.83051 | 264795.968 | 99.68 | | ^3Ag | 2 | 1.2701161 | 34.56162 | 278758.266 | 99.58 | | ^3Ag | 3 | 1.5155976 | 41.24151 | 332635.228 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7558962 | 20.56898 | 165900.029 | 97.37 | | ^1B3u | 2 | 1.6868139 | 45.90054 | 370212.864 | 97.58 | | ^1B3u | 3 | 1.7723198 | 48.22728 | 388979.237 | 97.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7203968 | 19.60299 | 158108.816 | 99.24 | | ^3B3u | 2 | 1.6471385 | 44.82092 | 361505.118 | 99.34 | | ^3B3u | 3 | 1.7077921 | 46.47139 | 374817.045 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7558962 | 20.56898 | 165900.029 | 97.37 | | ^1B2u | 2 | 1.6868139 | 45.90054 | 370212.864 | 97.58 | | ^1B2u | 3 | 1.7723198 | 48.22728 | 388979.237 | 97.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7203968 | 19.60299 | 158108.816 | 99.24 | | ^3B2u | 2 | 1.6471385 | 44.82092 | 361505.118 | 99.34 | | ^3B2u | 3 | 1.7077921 | 46.47139 | 374817.045 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3101065 | 35.64981 | 287535.140 | 98.55 | | ^1B1g | 2 | 1.3225845 | 35.98935 | 290273.741 | 98.42 | | ^1B1g | 3 | 1.6210307 | 44.11049 | 355775.115 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2701136 | 34.56155 | 278757.713 | 99.58 | | ^3B1g | 2 | 1.3100411 | 35.64803 | 287520.785 | 99.50 | | ^3B1g | 3 | 1.5702913 | 42.72980 | 344639.112 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9642408 | 26.23833 | 211626.387 | 98.39 | | ^1B1u | 2 | 1.0453028 | 28.44414 | 229417.441 | 98.26 | | ^1B1u | 3 | 1.4617964 | 39.77750 | 320827.218 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.8855586 | 24.09728 | 194357.644 | 99.59 | | ^3B1u | 2 | 0.9314743 | 25.34670 | 204434.972 | 99.53 | | ^3B1u | 3 | 1.4011943 | 38.12844 | 307526.600 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.9469334 | 25.76737 | 207827.857 | 97.62 | | ^1B2g | 2 | 1.2793899 | 34.81397 | 280793.629 | 97.89 | | ^1B2g | 3 | 1.6554413 | 45.04685 | 363327.370 | 71.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9385486 | 25.53921 | 205987.610 | 99.39 | | ^3B2g | 2 | 1.2259389 | 33.35950 | 269062.491 | 99.36 | | ^3B2g | 3 | 1.6403519 | 44.63625 | 360015.629 | 92.10 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.9469334 | 25.76737 | 207827.857 | 97.62 | | ^1B3g | 2 | 1.2793899 | 34.81397 | 280793.629 | 97.89 | | ^1B3g | 3 | 1.6554413 | 45.04685 | 363327.370 | 71.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9385486 | 25.53921 | 205987.610 | 99.39 | | ^3B3g | 2 | 1.2259389 | 33.35950 | 269062.491 | 99.36 | | ^3B3g | 3 | 1.6403519 | 44.63625 | 360015.629 | 92.10 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9642392 | 26.23828 | 211626.045 | 98.39 | | ^1Au | 2 | 0.9647231 | 26.25145 | 211732.252 | 98.43 | | ^1Au | 3 | 1.7136400 | 46.63052 | 376100.505 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9314668 | 25.34650 | 204433.330 | 99.53 | | ^3Au | 2 | 0.9666455 | 26.30376 | 212154.159 | 99.48 | | ^3Au | 3 | 1.7178930 | 46.74625 | 377033.937 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.0521275223 2 ^1Ag -195.9096368523 3 ^1Ag -195.7629873363 1 ^3Ag -196.1682126714 2 ^3Ag -196.1045957570 3 ^3Ag -195.8591142554 1 ^1B3u -196.6188157248 2 ^1B3u -195.6878979437 3 ^1B3u -195.6023920597 1 ^3B3u -196.6543151046 2 ^3B3u -195.7275733562 3 ^3B3u -195.6669197543 1 ^1B2u -196.6188157248 2 ^1B2u -195.6878979437 3 ^1B2u -195.6023920597 1 ^3B2u -196.6543151046 2 ^3B2u -195.7275733562 3 ^3B2u -195.6669197543 1 ^1B1g -196.0646053767 2 ^1B1g -196.0521273914 3 ^1B1g -195.7536811721 1 ^3B1g -196.1045982790 2 ^3B1g -196.0646707823 3 ^3B1g -195.8044205367 1 ^1B1u -196.4104711080 2 ^1B1u -196.3294091023 3 ^1B1u -195.9129155094 1 ^3B1u -196.4891532936 2 ^3B1u -196.4432376073 3 ^3B1u -195.9735175814 1 ^1B2g -196.4277784848 2 ^1B2g -196.0953219625 3 ^1B2g -195.7192705630 1 ^3B2g -196.4361632665 2 ^3B2g -196.1487729613 3 ^3B2g -195.7343599662 1 ^1B3g -196.4277784848 2 ^1B3g -196.0953219625 3 ^1B3g -195.7192705630 1 ^3B3g -196.4361632665 2 ^3B3g -196.1487729613 3 ^3B3g -195.7343599662 1 ^1Au -196.4104726663 2 ^1Au -196.4099887516 3 ^1Au -195.6610718785 1 ^3Au -196.4432450892 2 ^3Au -196.4080664023 3 ^3Au -195.6568188486 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1678.060 299.254 Date and time (Linux) : Wed Oct 9 09:44:53 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 minutes 58 seconds Total wall time used in DALTON: 4 minutes 59 seconds Date and time (Linux) : Wed Oct 9 09:44:53 2019 Host name : nazare014.cluster