************************************************************************ *************** 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 09:58:26 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-FC 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 .FREEZE 2 0 *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: 0.06 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 09:58:26 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 -Implicit frozen core calculation -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 : 0.027 0.007 .-----------------------------------. | --- 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 09:58:26 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 09:58:26 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4090 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3972 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -197.3545591974277897 Iter. 1: Coupled cluster CC2 energy : -197.3544584670298150 Iter. 2: Coupled cluster CC2 energy : -197.3554349519543507 Iter. 3: Coupled cluster CC2 energy : -197.3555050505798363 Iter. 4: Coupled cluster CC2 energy : -197.3555030799477947 Iter. 5: Coupled cluster CC2 energy : -197.3555031535925366 Iter. 6: Coupled cluster CC2 energy : -197.3555031525090158 CC2 energy converged to within 0.10D-07 is -197.355503152509 Final 2-norm of the CC vector function: 4.68006876D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.0242133406 Total MP2 energy: -197.3545591974 Total CC2 energy: -197.3555031525 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3246898170 36.0466435687 2 1.4704227538 40.0122385059 3 1.6364939979 44.5312669353 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.030813335535697 @@ 1 2 -195.885080398665508 @@ 1 3 -195.719009154565754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9757 % Double Excitation Contribution : 1.0243 % ||T1||/||T2|| : 9.8298 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 | 21 | | -0.701124 | | 7 7 | 1 1 | 23 | | 0.701124 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.006958 | | 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | -0.009431 | | 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.006958 | | 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | 0.009431 | | 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | 0.013271 | | 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | -0.007823 | | 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | 0.007823 | | 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | -0.013271 | | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.010454 | | 6 5 6 5 | 1 3 1 1 | 21 17 | 227 | -0.004247 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.010454 | | 7 5 7 5 | 1 3 1 1 | 23 17 | 270 | 0.004247 | | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.019829 | | 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.004743 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.019829 | | 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | 0.004743 | | 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | -0.009366 | | 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004637 | | 5 2 6 1 | 3 2 1 2 | 15 4 | 409 | 0.004755 | | 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004523 | | 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.008792 | | 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | 0.004630 | | 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.006155 | | 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | -0.008993 | | 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.004449 | | 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | 0.005901 | | 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | -0.007174 | | 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.004504 | | 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | 0.007138 | | 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | -0.010260 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.006714 | | 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | 0.005407 | | 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006137 | | 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | -0.008508 | | 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | -0.007209 | | 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | 0.009366 | | 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004637 | | 5 3 7 1 | 3 2 1 2 | 16 4 | 614 | -0.004755 | | 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | 0.008993 | | 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.004449 | | 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | -0.005901 | | 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004523 | | 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.008792 | | 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | 0.004630 | | 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.006155 | | 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | 0.010260 | | 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | 0.007174 | | 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | -0.004504 | | 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | 0.007138 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.006714 | | 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | -0.005407 | | 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006137 | | 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | 0.008508 | | 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | -0.007209 | | 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | 0.004727 | | 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | 0.004276 | | 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | -0.004727 | | 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | -0.004276 | | 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | 0.005832 | | 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | -0.005832 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 825 | -0.006343 | | 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | 0.009530 | | 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008366 | | 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.014335 | | 7 5 3 1 | 1 1 1 1 | 15 1 | 852 | 0.006343 | | 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | -0.009530 | | 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008366 | | 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | 0.014335 | | 2 5 6 1 | 1 1 1 1 | 22 1 | 978 | -0.004573 | | 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | 0.007333 | | 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | -0.005569 | | 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | -0.011519 | | 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | 0.004352 | | 3 5 7 1 | 1 1 1 1 | 24 1 | 1023 | 0.004573 | | 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | -0.007333 | | 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | 0.005569 | | 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.011519 | | 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | -0.004352 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.015845 | | 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | -0.012848 | | 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | -0.010912 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.020010 | | 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | -0.015223 | | 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.015845 | | 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | 0.012848 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.020010 | | 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | 0.015223 | | 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | 0.010912 | | 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.008501 | | 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.004274 | | 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.008501 | | 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.004274 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.006767 | | 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.014956 | | 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.004067 | | 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.007621 | | 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.007621 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.006767 | | 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.014956 | | 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.004067 | | 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | -0.006593 | | 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.004550 | | 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | -0.004917 | | 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | -0.006351 | | 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.004348 | | 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | 0.006146 | | 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | 0.006593 | | 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | 0.004917 | | 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | 0.006351 | | 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.004550 | | 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.004348 | | 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | 0.006146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.004048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2767 % Double Excitation Contribution : 1.7233 % ||T1||/||T2|| : 7.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.276028 | | 5 5 | 1 1 | 15 | | -0.411120 | | 6 6 | 1 1 | 21 | | 0.591043 | | 7 7 | 1 1 | 23 | | 0.591043 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | 0.028739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3453 % Double Excitation Contribution : 2.6547 % ||T1||/||T2|| : 6.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.229569 | | 2 2 | 1 1 | 11 | | 0.241151 | | 3 3 | 1 1 | 13 | | 0.241151 | | 5 5 | 1 1 | 15 | | 0.804770 | | 6 6 | 1 1 | 21 | | 0.277423 | | 7 7 | 1 1 | 23 | | 0.277423 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.044569 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.044569 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.034414 | | 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | 0.033060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.032586 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2081904781 32.8765352995 2 1.2718383357 34.6084816044 3 1.5170880709 41.2820663789 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.147312674367072 @@ 1 2 -196.083664816855986 @@ 1 3 -195.838415081560640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7246 % Double Excitation Contribution (+/-): 0.1165 % / 0.1589 % ||T1||/||T2|| : 19.0285 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 | 21 | | 0.675492 | | 7 7 | 1 1 | 23 | | 0.675492 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6430 % Double Excitation Contribution (+/-): 0.1101 % / 0.2469 % ||T1||/||T2|| : 16.7075 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 | 21 | | 0.698644 | | 7 7 | 1 1 | 23 | | -0.698644 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015482 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | 0.012180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199643 Printed all double excitations greater than 0.011949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3309 % Double Excitation Contribution (+/-): 0.2006 % / 0.4686 % ||T1||/||T2|| : 12.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.506673 | | 5 5 | 1 1 | 15 | | 0.821880 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.020316 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.020316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016360 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7484975247 20.3676537253 2 1.6910650491 46.0162207743 3 1.7771721626 48.3593145249 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.607005627789505 @@ 2 2 -195.664438103437561 @@ 2 3 -195.578330989865464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9140 % Double Excitation Contribution : 2.0860 % ||T1||/||T2|| : 6.8512 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 | 13 | | 0.987914 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.032298 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.057024 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.051540 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033411 | | 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.030362 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.048285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 46.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3860 % Double Excitation Contribution : 1.6140 % ||T1||/||T2|| : 7.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.960857 | | 5 6 | 2 1 | 14 | | 0.212429 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | 0.025549 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.036098 | | 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | 0.025880 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.029954 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031247 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.038960 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6414 % Double Excitation Contribution : 1.3586 % ||T1||/||T2|| : 8.5209 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 | 5 | | -0.246122 | | 2 1 | 1 2 | 3 | | -0.199529 | | 5 6 | 2 1 | 14 | | 0.932203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.012469 | | 1 1 2 1 | 3 1 1 2 | 7 6 | 102 | 0.010325 | | 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.012339 | | 1 1 2 1 | 4 3 1 2 | 8 8 | 141 | 0.005933 | | 1 1 2 1 | 4 4 1 2 | 8 9 | 160 | 0.011522 | | 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.006170 | | 6 1 5 1 | 2 5 1 1 | 12 5 | 88 | 0.011645 | | 6 1 5 1 | 2 1 1 2 | 12 6 | 107 | 0.011308 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.007580 | | 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.005282 | | 5 1 6 1 | 6 5 1 1 | 18 5 | 94 | -0.006237 | | 5 1 6 1 | 2 1 1 2 | 14 6 | 109 | 0.008245 | | 5 1 6 1 | 4 1 1 2 | 16 6 | 111 | -0.008181 | | 5 1 6 1 | 5 1 1 2 | 17 6 | 112 | -0.005617 | | 5 1 6 1 | 2 4 1 2 | 14 9 | 166 | -0.005949 | | 2 3 1 3 | 2 1 2 1 | 4 13 | 232 | 0.011522 | | 1 3 2 3 | 5 2 1 1 | 9 14 | 256 | 0.005523 | | 4 3 3 3 | 1 1 1 1 | 10 13 | 238 | -0.005987 | | 2 5 1 5 | 2 4 1 1 | 2 18 | 325 | 0.008160 | | 2 5 1 5 | 1 5 1 1 | 1 19 | 343 | 0.005450 | | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.012079 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.019100 | | 1 5 2 5 | 2 3 1 1 | 6 17 | 310 | -0.007027 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.013542 | | 1 5 2 5 | 1 4 1 1 | 5 18 | 328 | -0.019471 | | 1 5 2 5 | 3 4 1 1 | 7 18 | 330 | -0.004895 | | 1 5 2 5 | 1 5 1 1 | 5 19 | 347 | -0.014250 | | 1 5 2 5 | 2 5 1 1 | 6 19 | 348 | -0.004679 | | 1 5 2 5 | 3 5 1 1 | 7 19 | 349 | -0.014112 | | 1 5 2 5 | 5 5 1 1 | 9 19 | 351 | 0.006459 | | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.008562 | | 4 5 3 5 | 1 5 1 1 | 10 19 | 352 | 0.004978 | | 6 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.011116 | | 6 5 5 5 | 1 5 1 1 | 11 19 | 353 | 0.005292 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.010488 | | 5 5 6 5 | 3 2 1 1 | 15 16 | 300 | -0.004924 | | 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.008161 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.006727 | | 5 5 6 5 | 2 3 1 1 | 14 17 | 318 | 0.007380 | | 5 5 6 5 | 3 3 1 1 | 15 17 | 319 | -0.009082 | | 5 5 6 5 | 5 3 1 1 | 17 17 | 321 | 0.004820 | | 5 5 6 5 | 3 5 1 1 | 15 19 | 357 | 0.021943 | | 5 5 6 5 | 4 5 1 1 | 16 19 | 358 | -0.006716 | | 5 5 6 5 | 5 5 1 1 | 17 19 | 359 | 0.016983 | | 5 5 6 5 | 3 6 1 1 | 15 20 | 376 | -0.011238 | | 8 5 7 5 | 1 3 1 1 | 19 17 | 323 | 0.007007 | | 8 5 7 5 | 1 4 1 1 | 19 18 | 342 | -0.007899 | | 2 6 1 6 | 2 1 1 1 | 2 21 | 382 | 0.005887 | | 2 6 1 6 | 2 2 1 1 | 2 22 | 401 | -0.005276 | | 1 6 2 6 | 1 1 1 1 | 5 21 | 385 | -0.006419 | | 1 6 2 6 | 2 2 1 1 | 6 22 | 405 | -0.011817 | | 1 6 2 6 | 3 2 1 1 | 7 22 | 406 | 0.005465 | | 1 6 2 6 | 4 2 1 1 | 8 22 | 407 | -0.010763 | | 1 6 2 6 | 5 2 1 1 | 9 22 | 408 | 0.005391 | | 4 6 3 6 | 1 1 1 1 | 10 21 | 390 | 0.007830 | | 5 6 6 6 | 1 1 1 1 | 13 21 | 393 | -0.005666 | | 5 6 6 6 | 3 1 1 1 | 15 21 | 395 | 0.009636 | | 5 6 6 6 | 5 1 1 1 | 17 21 | 397 | 0.010082 | | 8 6 7 6 | 1 1 1 1 | 19 21 | 399 | -0.004909 | | 6 7 5 7 | 1 2 1 1 | 11 24 | 448 | 0.011238 | | 5 7 6 7 | 5 2 1 1 | 17 24 | 454 | -0.005065 | | 7 7 6 5 | 1 2 1 1 | 8 12 | 585 | 0.004895 | | 4 5 1 7 | 1 2 2 1 | 2 15 | 612 | -0.005997 | | 3 5 2 7 | 2 1 1 1 | 4 14 | 603 | 0.004682 | | 3 5 2 7 | 1 2 1 1 | 3 15 | 613 | -0.005984 | | 3 5 2 7 | 2 3 1 1 | 4 16 | 625 | -0.005114 | | 2 5 3 7 | 2 1 1 1 | 6 14 | 605 | 0.004946 | | 2 5 3 7 | 2 2 1 1 | 6 15 | 616 | 0.006022 | | 6 5 7 7 | 2 2 1 1 | 11 15 | 621 | -0.005936 | | 6 5 1 1 | 1 1 2 2 | 3 7 | 782 | -0.005979 | | 5 5 2 1 | 3 5 1 1 | 7 5 | 748 | 0.005398 | | 5 5 2 1 | 3 6 1 1 | 7 6 | 767 | 0.005015 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.004802 | | 5 5 2 1 | 5 1 1 2 | 9 7 | 788 | -0.006707 | | 5 5 2 1 | 1 2 1 2 | 5 8 | 803 | 0.019592 | | 5 5 2 1 | 3 2 1 2 | 7 8 | 805 | 0.015699 | | 5 5 2 1 | 6 2 1 2 | 10 8 | 808 | 0.015095 | | 2 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.008097 | | 2 5 5 1 | 2 1 1 2 | 13 7 | 792 | -0.015896 | | 2 5 5 1 | 1 4 1 2 | 12 10 | 848 | -0.004733 | | 1 5 6 1 | 1 1 1 2 | 14 7 | 793 | 0.010834 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.005069 | | 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.012196 | | 1 5 6 1 | 2 2 1 2 | 15 8 | 813 | 0.018957 | | 1 5 6 1 | 3 2 1 2 | 16 8 | 814 | -0.012063 | | 1 5 6 1 | 4 2 1 2 | 17 8 | 815 | 0.015218 | | 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | 0.014878 | | 8 6 3 2 | 1 2 1 1 | 11 14 | 923 | 0.004733 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.006469 | | 2 7 5 3 | 1 2 1 1 | 12 16 | 962 | 0.006557 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | -0.004853 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.008549 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | -0.006405 | | 6 1 1 5 | 2 1 2 1 | 4 17 | 973 | 0.007978 | | 6 1 1 5 | 2 4 1 1 | 2 20 | 1028 | -0.008270 | | 6 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.009147 | | 6 1 1 5 | 1 5 2 1 | 3 21 | 1048 | 0.007104 | | 5 1 2 5 | 2 3 1 1 | 6 19 | 1013 | -0.005515 | | 5 1 2 5 | 6 3 1 1 | 10 19 | 1017 | 0.006257 | | 5 1 2 5 | 2 4 1 1 | 6 20 | 1032 | -0.004722 | | 5 1 2 5 | 3 4 1 1 | 7 20 | 1033 | -0.017457 | | 5 1 2 5 | 5 4 1 1 | 9 20 | 1035 | 0.005530 | | 2 1 5 5 | 1 4 1 1 | 12 20 | 1038 | -0.019634 | | 1 1 6 5 | 3 3 1 1 | 16 19 | 1023 | -0.020161 | | 1 1 6 5 | 1 4 1 1 | 14 20 | 1040 | -0.016893 | | 1 1 6 5 | 3 4 1 1 | 16 20 | 1042 | 0.004731 | | 6 2 1 6 | 2 2 2 1 | 4 23 | 1087 | -0.004966 | | 5 2 2 6 | 5 1 1 1 | 9 22 | 1073 | 0.016717 | | 5 2 2 6 | 1 2 1 1 | 5 23 | 1088 | 0.010581 | | 5 2 2 6 | 3 2 1 1 | 7 23 | 1090 | 0.010964 | | 1 2 6 6 | 1 1 1 1 | 14 22 | 1078 | 0.006710 | | 1 2 6 6 | 3 1 1 1 | 16 22 | 1080 | 0.006791 | | 4 2 7 6 | 1 1 1 1 | 19 22 | 1083 | 0.011081 | | 6 3 1 7 | 2 2 1 1 | 2 25 | 1123 | 0.007104 | | 1 3 6 7 | 2 1 1 1 | 15 24 | 1117 | 0.004731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.004662 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7125951424 19.3907002050 2 1.6515125813 44.9399433773 3 1.7150347492 46.6684694930 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.642908010147551 @@ 2 2 -195.703990571212017 @@ 2 3 -195.640468403340975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3206 % Double Excitation Contribution (+/-): 0.2164 % / 0.4630 % ||T1||/||T2|| : 12.0905 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 | 13 | | 0.992842 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028918 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024219 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5299 % Double Excitation Contribution (+/-): 0.1328 % / 0.3373 % ||T1||/||T2|| : 14.5512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.922068 | | 5 6 | 2 1 | 14 | | -0.321830 | +-----------------------------------------------------------------------------+ | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014513 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.016175 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.014445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5369 % Double Excitation Contribution (+/-): 0.1443 % / 0.3188 % ||T1||/||T2|| : 14.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.323675 | | 5 6 | 2 1 | 14 | | 0.931777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 1 | 2 4 | (-) 59 | 0.003554 | | 2 1 1 1 | 2 4 2 1 | 4 4 | (+) 61 | -0.002810 | | 2 1 1 1 | 2 4 2 1 | 4 4 | (-) 61 | 0.002825 | | 2 1 1 1 | 1 2 2 2 | 3 7 | (+) 117 | -0.002789 | | 2 1 1 1 | 1 3 2 2 | 3 8 | (+) 136 | -0.007067 | | 1 1 2 1 | 4 3 1 2 | 8 8 | (+) 141 | 0.006889 | | 1 1 2 1 | 4 4 1 2 | 8 9 | (+) 160 | 0.003889 | | 1 1 2 1 | 4 4 1 2 | 8 9 | (-) 160 | 0.005655 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.004652 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | -0.005117 | | 6 1 5 1 | 2 5 1 1 | 12 5 | (-) 88 | 0.005612 | | 5 1 6 1 | 5 3 1 1 | 17 3 | (-) 55 | -0.003617 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (+) 71 | 0.003756 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | -0.004373 | | 5 1 6 1 | 6 5 1 1 | 18 5 | (-) 94 | -0.003167 | | 5 1 6 1 | 5 1 1 2 | 17 6 | (-) 112 | -0.003051 | | 5 1 6 1 | 2 4 1 2 | 14 9 | (-) 166 | -0.002949 | | 5 1 6 1 | 6 5 1 2 | 18 10 | (+) 189 | -0.003033 | | 2 3 1 3 | 2 1 2 1 | 4 13 | (+) 232 | 0.003889 | | 2 3 1 3 | 2 1 2 1 | 4 13 | (-) 232 | 0.005655 | | 2 3 1 3 | 2 2 2 1 | 4 14 | (+) 251 | -0.002851 | | 4 3 3 3 | 1 1 1 1 | 10 13 | (-) 238 | -0.002950 | | 2 5 1 5 | 1 4 1 1 | 1 18 | (+) 324 | -0.008456 | | 2 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.003751 | | 2 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | -0.004073 | | 2 5 1 5 | 2 4 2 1 | 4 18 | (+) 327 | -0.003626 | | 1 5 2 5 | 1 2 1 1 | 5 16 | (+) 290 | 0.002888 | | 1 5 2 5 | 5 2 1 1 | 9 16 | (+) 294 | -0.004839 | | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.006042 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.006367 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.005853 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.008151 | | 1 5 2 5 | 5 3 1 1 | 9 17 | (-) 313 | 0.002869 | | 1 5 2 5 | 1 5 1 1 | 5 19 | (+) 347 | -0.005979 | | 1 5 2 5 | 1 5 1 1 | 5 19 | (-) 347 | 0.006708 | | 1 5 2 5 | 3 5 1 1 | 7 19 | (+) 349 | -0.005067 | | 1 5 2 5 | 3 5 1 1 | 7 19 | (-) 349 | 0.006722 | | 1 5 2 5 | 5 5 1 1 | 9 19 | (-) 351 | -0.002918 | | 4 5 3 5 | 1 3 1 1 | 10 17 | (+) 314 | -0.004337 | | 6 5 5 5 | 2 4 1 1 | 12 18 | (+) 335 | -0.005718 | | 6 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.005509 | | 6 5 5 5 | 1 5 1 1 | 11 19 | (-) 353 | -0.002817 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | -0.003884 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.006090 | | 5 5 6 5 | 4 2 1 1 | 16 16 | (+) 301 | -0.004032 | | 5 5 6 5 | 4 2 1 1 | 16 16 | (-) 301 | 0.004848 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.004234 | | 5 5 6 5 | 2 3 1 1 | 14 17 | (-) 318 | -0.003567 | | 5 5 6 5 | 3 3 1 1 | 15 17 | (+) 319 | 0.002898 | | 5 5 6 5 | 3 3 1 1 | 15 17 | (-) 319 | 0.003672 | | 5 5 6 5 | 5 3 1 1 | 17 17 | (+) 321 | -0.006299 | | 5 5 6 5 | 2 4 1 1 | 14 18 | (-) 337 | -0.002974 | | 5 5 6 5 | 3 4 1 1 | 15 18 | (+) 338 | 0.003742 | | 5 5 6 5 | 5 4 1 1 | 17 18 | (+) 340 | -0.002975 | | 5 5 6 5 | 3 5 1 1 | 15 19 | (-) 357 | -0.005388 | | 5 5 6 5 | 5 5 1 1 | 17 19 | (+) 359 | 0.005616 | | 5 5 6 5 | 5 5 1 1 | 17 19 | (-) 359 | -0.007975 | | 5 5 6 5 | 3 6 1 1 | 15 20 | (+) 376 | -0.003160 | | 5 5 6 5 | 3 6 1 1 | 15 20 | (-) 376 | -0.005562 | | 8 5 7 5 | 1 2 1 1 | 19 16 | (-) 304 | 0.007227 | | 8 5 7 5 | 1 3 1 1 | 19 17 | (+) 323 | 0.009088 | | 8 5 7 5 | 1 3 1 1 | 19 17 | (-) 323 | -0.003559 | | 8 5 7 5 | 1 4 1 1 | 19 18 | (+) 342 | -0.003334 | | 8 5 7 5 | 1 4 1 1 | 19 18 | (-) 342 | 0.003662 | | 1 6 2 6 | 1 1 1 1 | 5 21 | (-) 385 | 0.003114 | | 1 6 2 6 | 2 2 1 1 | 6 22 | (-) 405 | 0.004698 | | 1 6 2 6 | 4 2 1 1 | 8 22 | (+) 407 | -0.004779 | | 1 6 2 6 | 4 2 1 1 | 8 22 | (-) 407 | 0.005382 | | 4 6 3 6 | 1 1 1 1 | 10 21 | (+) 390 | 0.002926 | | 4 6 3 6 | 1 1 1 1 | 10 21 | (-) 390 | -0.004217 | | 5 6 6 6 | 1 1 1 1 | 13 21 | (-) 393 | 0.002842 | | 5 6 6 6 | 3 1 1 1 | 15 21 | (+) 395 | 0.004445 | | 5 6 6 6 | 3 1 1 1 | 15 21 | (-) 395 | -0.004601 | | 5 6 6 6 | 5 1 1 1 | 17 21 | (+) 397 | 0.004380 | | 5 6 6 6 | 5 1 1 1 | 17 21 | (-) 397 | -0.005033 | | 8 6 7 6 | 1 1 1 1 | 19 21 | (+) 399 | -0.002980 | | 6 7 5 7 | 1 2 1 1 | 11 24 | (+) 448 | 0.003160 | | 6 7 5 7 | 1 2 1 1 | 11 24 | (-) 448 | 0.005562 | | 7 4 6 2 | 2 1 1 1 | 9 5 | (+) 509 | 0.005323 | | 2 1 3 3 | 2 2 1 1 | 6 7 | (+) 528 | -0.007180 | | 6 1 7 3 | 1 3 1 1 | 10 8 | (+) 543 | -0.002979 | | 7 8 6 6 | 1 1 1 1 | 8 13 | (+) 596 | 0.005562 | | 6 8 7 6 | 1 1 1 1 | 10 13 | (+) 598 | -0.003076 | | 4 5 1 7 | 1 2 2 1 | 2 15 | (-) 612 | 0.003023 | | 3 5 2 7 | 1 2 1 1 | 3 15 | (-) 613 | 0.002989 | | 2 5 3 7 | 2 2 1 1 | 6 15 | (-) 616 | -0.002990 | | 5 5 2 1 | 3 5 1 1 | 7 5 | (-) 748 | 0.003002 | | 5 5 2 1 | 1 2 1 2 | 5 8 | (-) 803 | -0.009742 | | 5 5 2 1 | 3 2 1 2 | 7 8 | (+) 805 | 0.006901 | | 5 5 2 1 | 3 2 1 2 | 7 8 | (-) 805 | -0.007993 | | 5 5 2 1 | 6 2 1 2 | 10 8 | (-) 808 | -0.007897 | | 2 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.004075 | | 2 5 5 1 | 2 1 1 2 | 13 7 | (-) 792 | 0.004198 | | 1 5 6 1 | 1 1 1 2 | 14 7 | (-) 793 | -0.005217 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.008305 | | 1 5 6 1 | 2 2 1 2 | 15 8 | (-) 813 | -0.008608 | | 1 5 6 1 | 3 2 1 2 | 16 8 | (-) 814 | 0.006347 | | 1 5 6 1 | 4 2 1 2 | 17 8 | (-) 815 | -0.007425 | | 4 5 7 1 | 1 1 1 2 | 19 7 | (-) 798 | -0.009065 | | 4 5 7 1 | 1 2 1 2 | 19 8 | (+) 817 | -0.003015 | | 6 7 1 3 | 1 2 2 1 | 3 16 | (-) 953 | -0.003406 | | 5 7 2 3 | 1 2 1 1 | 5 16 | (-) 955 | -0.003426 | | 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.005179 | | 2 7 5 3 | 1 2 1 1 | 12 16 | (-) 962 | 0.003788 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (+) 963 | 0.003038 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.004574 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.006199 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (+) 965 | 0.003310 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.005314 | | 6 1 1 5 | 2 1 2 1 | 4 17 | (-) 973 | 0.004392 | | 6 1 1 5 | 2 4 1 1 | 2 20 | (-) 1028 | 0.003848 | | 6 1 1 5 | 2 4 2 1 | 4 20 | (-) 1030 | 0.004223 | | 6 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.003579 | | 5 1 2 5 | 6 2 1 1 | 10 18 | (-) 998 | -0.004518 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.004015 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.004768 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.005456 | | 5 1 2 5 | 2 4 1 1 | 6 20 | (+) 1032 | -0.003941 | | 5 1 2 5 | 3 4 1 1 | 7 20 | (-) 1033 | 0.008747 | | 5 1 2 5 | 5 4 1 1 | 9 20 | (-) 1035 | -0.002814 | | 2 1 5 5 | 1 4 1 1 | 12 20 | (-) 1038 | 0.006478 | | 2 1 5 5 | 2 4 1 1 | 13 20 | (+) 1039 | 0.003892 | | 1 1 6 5 | 5 1 1 1 | 18 17 | (-) 987 | 0.003115 | | 1 1 6 5 | 2 2 1 1 | 15 18 | (-) 1003 | -0.002740 | | 1 1 6 5 | 4 2 1 1 | 17 18 | (-) 1005 | -0.002880 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.012836 | | 1 1 6 5 | 1 4 1 1 | 14 20 | (+) 1040 | -0.006764 | | 1 1 6 5 | 1 4 1 1 | 14 20 | (-) 1040 | 0.008189 | | 6 2 1 6 | 1 1 2 1 | 3 22 | (-) 1067 | 0.002878 | | 5 2 2 6 | 5 1 1 1 | 9 22 | (-) 1073 | -0.005442 | | 5 2 2 6 | 1 2 1 1 | 5 23 | (-) 1088 | -0.005526 | | 5 2 2 6 | 3 2 1 1 | 7 23 | (+) 1090 | 0.005582 | | 5 2 2 6 | 3 2 1 1 | 7 23 | (-) 1090 | -0.005387 | | 1 2 6 6 | 1 1 1 1 | 14 22 | (-) 1078 | -0.003444 | | 1 2 6 6 | 3 1 1 1 | 16 22 | (-) 1080 | -0.003298 | | 4 2 7 6 | 1 1 1 1 | 19 22 | (+) 1083 | 0.002775 | | 4 2 7 6 | 1 1 1 1 | 19 22 | (-) 1083 | -0.005095 | | 6 3 1 7 | 2 2 1 1 | 2 25 | (-) 1123 | 0.003579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.002722 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7484975247 20.3676537253 2 1.6910650491 46.0162207743 3 1.7771721626 48.3593145249 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.607005627789476 @@ 3 2 -195.664438103437590 @@ 3 3 -195.578330989865492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9140 % Double Excitation Contribution : 2.0860 % ||T1||/||T2|| : 6.8512 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 | 14 | | 0.987914 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033411 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.048285 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.051540 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.057024 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.032298 | | 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.030362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 46.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3860 % Double Excitation Contribution : 1.6140 % ||T1||/||T2|| : 7.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.960857 | | 5 7 | 2 1 | 15 | | 0.212429 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | 0.025880 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.036098 | | 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | 0.025549 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.029954 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031167 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.038960 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6414 % Double Excitation Contribution : 1.3586 % ||T1||/||T2|| : 8.5209 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 | 6 | | -0.246122 | | 3 1 | 1 2 | 3 | | -0.199529 | | 5 7 | 2 1 | 15 | | 0.932203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 2 | 1 6 | 96 | -0.006237 | | 3 1 1 1 | 2 3 1 2 | 2 8 | 135 | -0.008181 | | 3 1 1 1 | 1 3 2 2 | 3 8 | 136 | -0.005617 | | 1 1 3 1 | 1 2 1 2 | 6 7 | 120 | -0.005987 | | 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.012339 | | 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.012469 | | 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.005282 | | 7 1 5 1 | 2 5 1 1 | 12 5 | 88 | 0.011645 | | 7 1 5 1 | 2 2 1 2 | 12 7 | 126 | 0.010325 | | 8 1 6 1 | 1 5 1 2 | 13 10 | 184 | -0.011522 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.007580 | | 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.006170 | | 5 1 7 1 | 4 1 1 2 | 17 6 | 112 | 0.011522 | | 5 1 7 1 | 4 2 1 2 | 17 7 | 131 | 0.008245 | | 5 1 7 1 | 6 2 1 2 | 19 7 | 133 | 0.011308 | | 5 1 7 1 | 2 4 1 2 | 15 9 | 167 | 0.005933 | | 3 2 1 2 | 2 1 1 1 | 2 11 | 192 | 0.005949 | | 1 3 3 3 | 4 2 1 1 | 9 14 | 256 | 0.005523 | | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.010488 | | 3 5 1 5 | 1 4 2 1 | 3 18 | 326 | -0.004924 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.006727 | | 3 5 1 5 | 1 5 1 1 | 1 19 | 343 | -0.009082 | | 3 5 1 5 | 1 5 2 1 | 3 19 | 345 | 0.004820 | | 4 5 2 5 | 1 5 1 1 | 5 19 | 347 | 0.008160 | | 4 5 2 5 | 1 6 1 1 | 5 20 | 366 | -0.007899 | | 1 5 3 5 | 3 3 1 1 | 8 17 | 312 | -0.005065 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.013542 | | 1 5 3 5 | 2 5 1 1 | 7 19 | 349 | 0.007007 | | 1 5 3 5 | 5 5 1 1 | 10 19 | 352 | -0.019471 | | 1 5 3 5 | 1 6 1 1 | 6 20 | 367 | 0.005450 | | 1 5 3 5 | 5 6 1 1 | 10 20 | 371 | -0.014112 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.019100 | | 7 5 5 5 | 2 5 1 1 | 12 19 | 354 | 0.004895 | | 7 5 5 5 | 2 6 1 1 | 12 20 | 373 | -0.014250 | | 8 5 6 5 | 1 4 1 1 | 13 18 | 336 | -0.007027 | | 8 5 6 5 | 1 6 1 1 | 13 20 | 374 | -0.004679 | | 5 5 7 5 | 6 2 1 1 | 19 16 | 304 | 0.011238 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.012079 | | 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.008161 | | 5 5 7 5 | 6 4 1 1 | 19 18 | 342 | 0.007380 | | 5 5 7 5 | 2 5 1 1 | 15 19 | 357 | -0.011116 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.008562 | | 5 5 7 5 | 1 6 1 1 | 14 20 | 375 | 0.006459 | | 5 5 7 5 | 2 6 1 1 | 15 20 | 376 | 0.004978 | | 5 5 7 5 | 3 6 1 1 | 16 20 | 377 | 0.005292 | | 3 6 1 6 | 1 1 1 1 | 1 21 | 381 | 0.016983 | | 3 6 1 6 | 1 1 2 1 | 3 21 | 383 | 0.021943 | | 3 6 1 6 | 2 1 2 1 | 4 21 | 384 | -0.006716 | | 3 6 1 6 | 1 2 1 1 | 1 22 | 400 | 0.011238 | | 1 6 3 6 | 4 2 1 1 | 9 22 | 408 | -0.005887 | | 1 6 3 6 | 5 2 1 1 | 10 22 | 409 | -0.006419 | | 5 6 7 6 | 2 2 1 1 | 15 22 | 414 | 0.007830 | | 5 6 7 6 | 5 2 1 1 | 18 22 | 417 | -0.005666 | | 3 7 1 7 | 1 1 1 1 | 1 23 | 419 | 0.010082 | | 3 7 1 7 | 1 1 2 1 | 3 23 | 421 | 0.009636 | | 4 7 2 7 | 1 1 1 1 | 5 23 | 423 | -0.004909 | | 1 7 3 7 | 2 1 1 1 | 7 23 | 425 | -0.005276 | | 7 7 5 7 | 1 1 1 1 | 11 23 | 429 | -0.010763 | | 7 7 5 7 | 2 1 1 1 | 12 23 | 430 | 0.005391 | | 8 7 6 7 | 1 1 1 1 | 13 23 | 431 | -0.011817 | | 5 7 7 7 | 1 1 1 1 | 14 23 | 432 | 0.005465 | | 8 6 5 5 | 1 2 1 1 | 7 12 | 584 | 0.004895 | | 8 5 5 6 | 1 6 1 1 | 7 18 | 650 | -0.005997 | | 7 5 6 6 | 1 5 1 1 | 8 17 | 640 | 0.004682 | | 6 5 7 6 | 1 5 1 1 | 10 17 | 642 | 0.004946 | | 6 5 7 6 | 1 6 1 1 | 10 18 | 653 | -0.006022 | | 4 8 1 7 | 1 1 2 1 | 2 19 | 656 | -0.005984 | | 7 8 6 7 | 1 1 1 1 | 8 19 | 662 | 0.005114 | | 6 8 7 7 | 2 1 1 1 | 11 19 | 665 | -0.005936 | | 7 5 1 1 | 1 3 1 2 | 1 9 | 818 | 0.010834 | | 7 5 1 1 | 1 4 1 2 | 1 10 | 837 | -0.012063 | | 7 5 1 1 | 2 4 1 2 | 2 10 | 838 | 0.015218 | | 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.012196 | | 7 5 1 1 | 2 4 2 2 | 4 10 | 840 | 0.018957 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.005069 | | 5 5 3 1 | 2 5 1 1 | 7 5 | 748 | 0.005398 | | 5 5 3 1 | 4 2 1 2 | 9 8 | 807 | -0.005979 | | 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | 0.014878 | | 5 5 3 1 | 6 3 1 2 | 11 9 | 828 | 0.015699 | | 3 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.004733 | | 3 5 5 1 | 2 1 1 2 | 13 7 | 792 | 0.005015 | | 3 5 5 1 | 2 3 1 2 | 13 9 | 830 | 0.019592 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.004802 | | 1 5 7 1 | 3 2 1 2 | 17 8 | 815 | -0.006707 | | 1 5 7 1 | 4 2 1 2 | 18 8 | 816 | 0.008097 | | 1 5 7 1 | 5 2 1 2 | 19 8 | 817 | -0.015896 | | 1 5 7 1 | 2 3 1 2 | 16 9 | 833 | 0.015095 | | 1 5 7 1 | 4 5 1 2 | 18 11 | 873 | 0.004733 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.006469 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | -0.006405 | | 4 7 6 3 | 1 2 1 1 | 14 16 | 964 | 0.006557 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.008549 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | -0.004853 | | 7 1 1 5 | 2 1 2 1 | 4 17 | 973 | 0.007978 | | 7 1 1 5 | 2 2 2 1 | 4 18 | 992 | 0.004731 | | 7 1 1 5 | 1 5 2 1 | 3 21 | 1048 | -0.020161 | | 5 1 3 5 | 5 2 1 1 | 10 18 | 998 | 0.007104 | | 5 1 3 5 | 3 5 1 1 | 8 21 | 1053 | -0.009147 | | 5 1 3 5 | 5 5 1 1 | 10 21 | 1055 | -0.008270 | | 3 1 5 5 | 1 5 1 1 | 12 21 | 1057 | -0.004722 | | 3 1 5 5 | 2 5 1 1 | 13 21 | 1058 | -0.017457 | | 4 1 6 5 | 1 4 1 1 | 14 20 | 1040 | -0.005515 | | 1 1 7 5 | 2 4 1 1 | 16 20 | 1042 | 0.006257 | | 1 1 7 5 | 1 5 1 1 | 15 21 | 1060 | 0.005530 | | 1 1 7 5 | 4 5 1 1 | 18 21 | 1063 | -0.016893 | | 7 2 1 6 | 1 1 1 1 | 1 22 | 1065 | -0.019634 | | 7 2 1 6 | 1 1 2 1 | 3 22 | 1067 | -0.004731 | | 5 2 3 6 | 4 1 1 1 | 9 22 | 1073 | -0.007104 | | 1 2 7 6 | 1 2 1 1 | 15 23 | 1098 | 0.016717 | | 7 3 1 7 | 1 1 1 1 | 1 24 | 1103 | 0.006791 | | 7 3 1 7 | 1 1 2 1 | 3 24 | 1105 | 0.006710 | | 5 3 3 7 | 1 1 1 1 | 6 24 | 1108 | 0.011081 | | 5 3 3 7 | 6 1 1 1 | 11 24 | 1113 | 0.010964 | | 3 3 5 7 | 1 1 1 1 | 12 24 | 1114 | -0.004966 | | 3 3 5 7 | 2 1 1 1 | 13 24 | 1115 | 0.010581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.004662 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7125951424 19.3907002050 2 1.6515125813 44.9399433773 3 1.7150347492 46.6684694930 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.642908010147551 @@ 3 2 -195.703990571212046 @@ 3 3 -195.640468403340975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3206 % Double Excitation Contribution (+/-): 0.2164 % / 0.4630 % ||T1||/||T2|| : 12.0905 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 | 14 | | 0.992842 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025215 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028918 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5299 % Double Excitation Contribution (+/-): 0.1328 % / 0.3373 % ||T1||/||T2|| : 14.5512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.922068 | | 5 7 | 2 1 | 15 | | -0.321830 | +-----------------------------------------------------------------------------+ | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014445 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.016175 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.014513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5369 % Double Excitation Contribution (+/-): 0.1443 % / 0.3188 % ||T1||/||T2|| : 14.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.323675 | | 5 7 | 2 1 | 15 | | 0.931777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 1 | 2 4 | (-) 59 | 0.002825 | | 3 1 1 1 | 2 4 2 1 | 4 4 | (-) 61 | 0.003554 | | 3 1 1 1 | 1 1 1 2 | 1 6 | (-) 96 | -0.003167 | | 3 1 1 1 | 1 3 2 2 | 3 8 | (-) 136 | -0.003051 | | 1 1 3 1 | 1 2 1 2 | 6 7 | (-) 120 | -0.002950 | | 1 1 3 1 | 5 3 1 2 | 10 8 | (+) 143 | -0.002789 | | 1 1 3 1 | 3 4 1 2 | 8 9 | (+) 160 | -0.007067 | | 7 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.003756 | | 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | -0.004373 | | 7 1 5 1 | 2 5 1 1 | 12 5 | (-) 88 | 0.005612 | | 8 1 6 1 | 1 5 1 2 | 13 10 | (+) 184 | -0.003889 | | 8 1 6 1 | 1 5 1 2 | 13 10 | (-) 184 | -0.005655 | | 5 1 7 1 | 4 3 1 1 | 17 3 | (-) 55 | -0.003617 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.004652 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | -0.005117 | | 5 1 7 1 | 4 1 1 2 | 17 6 | (+) 112 | 0.003889 | | 5 1 7 1 | 4 1 1 2 | 17 6 | (-) 112 | 0.005655 | | 5 1 7 1 | 2 4 1 2 | 15 9 | (+) 167 | 0.006889 | | 3 2 1 2 | 2 1 1 1 | 2 11 | (-) 192 | 0.002949 | | 1 2 3 2 | 1 2 1 1 | 6 12 | (+) 215 | -0.003033 | | 1 3 3 3 | 1 2 1 1 | 6 14 | (+) 253 | -0.002851 | | 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | -0.003884 | | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.006090 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.004234 | | 3 5 1 5 | 1 5 1 1 | 1 19 | (+) 343 | 0.002898 | | 3 5 1 5 | 1 5 1 1 | 1 19 | (-) 343 | 0.003672 | | 3 5 1 5 | 1 5 2 1 | 3 19 | (+) 345 | -0.006299 | | 3 5 1 5 | 1 6 1 1 | 1 20 | (+) 362 | 0.003742 | | 3 5 1 5 | 1 6 2 1 | 3 20 | (+) 364 | -0.002975 | | 4 5 2 5 | 1 4 1 1 | 5 18 | (-) 328 | 0.007227 | | 4 5 2 5 | 1 5 1 1 | 5 19 | (+) 347 | 0.003751 | | 4 5 2 5 | 1 5 1 1 | 5 19 | (-) 347 | -0.004073 | | 4 5 2 5 | 1 6 1 1 | 5 20 | (+) 366 | -0.003334 | | 4 5 2 5 | 1 6 1 1 | 5 20 | (-) 366 | 0.003662 | | 1 5 3 5 | 5 3 1 1 | 10 17 | (+) 314 | 0.002888 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.008151 | | 1 5 3 5 | 2 5 1 1 | 7 19 | (+) 349 | 0.009088 | | 1 5 3 5 | 2 5 1 1 | 7 19 | (-) 349 | -0.003559 | | 1 5 3 5 | 3 5 1 1 | 8 19 | (+) 350 | -0.008456 | | 1 5 3 5 | 4 5 1 1 | 9 19 | (+) 351 | -0.003626 | | 1 5 3 5 | 5 6 1 1 | 10 20 | (+) 371 | -0.005067 | | 1 5 3 5 | 5 6 1 1 | 10 20 | (-) 371 | 0.006722 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.006367 | | 7 5 5 5 | 2 6 1 1 | 12 20 | (+) 373 | -0.005979 | | 7 5 5 5 | 2 6 1 1 | 12 20 | (-) 373 | 0.006708 | | 5 5 7 5 | 6 2 1 1 | 19 16 | (+) 304 | 0.003160 | | 5 5 7 5 | 6 2 1 1 | 19 16 | (-) 304 | 0.005562 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (+) 318 | -0.004839 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.006042 | | 5 5 7 5 | 6 3 1 1 | 19 17 | (+) 323 | -0.004032 | | 5 5 7 5 | 6 3 1 1 | 19 17 | (-) 323 | 0.004848 | | 5 5 7 5 | 1 4 1 1 | 14 18 | (-) 337 | 0.002869 | | 5 5 7 5 | 2 4 1 1 | 15 18 | (+) 338 | -0.004337 | | 5 5 7 5 | 6 4 1 1 | 19 18 | (-) 342 | -0.003567 | | 5 5 7 5 | 2 5 1 1 | 15 19 | (-) 357 | 0.005509 | | 5 5 7 5 | 6 5 1 1 | 19 19 | (-) 361 | -0.002974 | | 5 5 7 5 | 1 6 1 1 | 14 20 | (-) 375 | -0.002918 | | 5 5 7 5 | 3 6 1 1 | 16 20 | (-) 377 | -0.002817 | | 3 6 1 6 | 1 1 1 1 | 1 21 | (-) 381 | -0.007975 | | 3 6 1 6 | 1 1 2 1 | 3 21 | (-) 383 | -0.005388 | | 3 6 1 6 | 1 2 1 1 | 1 22 | (+) 400 | 0.003160 | | 3 6 1 6 | 1 2 1 1 | 1 22 | (-) 400 | 0.005562 | | 1 6 3 6 | 5 2 1 1 | 10 22 | (-) 409 | 0.003114 | | 5 6 7 6 | 2 2 1 1 | 15 22 | (+) 414 | 0.002926 | | 5 6 7 6 | 2 2 1 1 | 15 22 | (-) 414 | -0.004217 | | 5 6 7 6 | 5 2 1 1 | 18 22 | (-) 417 | 0.002842 | | 3 7 1 7 | 1 1 1 1 | 1 23 | (+) 419 | 0.004380 | | 3 7 1 7 | 1 1 1 1 | 1 23 | (-) 419 | -0.005033 | | 3 7 1 7 | 1 1 2 1 | 3 23 | (+) 421 | 0.004445 | | 3 7 1 7 | 1 1 2 1 | 3 23 | (-) 421 | -0.004601 | | 4 7 2 7 | 1 1 1 1 | 5 23 | (+) 423 | -0.002980 | | 7 7 5 7 | 1 1 1 1 | 11 23 | (-) 429 | 0.005382 | | 8 7 6 7 | 1 1 1 1 | 13 23 | (-) 431 | 0.004698 | | 7 2 6 1 | 1 2 1 2 | 8 4 | (+) 497 | 0.002810 | | 4 1 1 2 | 1 5 2 1 | 2 9 | (+) 546 | 0.005323 | | 2 1 3 2 | 1 1 1 1 | 5 5 | (+) 505 | -0.002979 | | 6 4 7 3 | 1 1 1 1 | 10 10 | (+) 565 | -0.007180 | | 4 5 1 6 | 1 5 1 1 | 1 17 | (+) 633 | 0.005562 | | 4 5 1 6 | 1 6 1 1 | 1 18 | (+) 644 | 0.004779 | | 3 5 2 6 | 1 5 1 1 | 3 17 | (+) 635 | -0.003076 | | 8 5 5 6 | 1 6 1 1 | 7 18 | (-) 650 | 0.003023 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.005853 | | 7 5 6 6 | 2 5 1 1 | 9 17 | (+) 641 | 0.005718 | | 6 5 7 6 | 1 5 1 1 | 10 17 | (+) 642 | -0.005616 | | 6 5 7 6 | 1 6 1 1 | 10 18 | (-) 653 | 0.002990 | | 4 8 1 7 | 1 1 2 1 | 2 19 | (-) 656 | 0.002989 | | 7 5 1 1 | 1 3 1 2 | 1 9 | (-) 818 | -0.005217 | | 7 5 1 1 | 1 4 1 2 | 1 10 | (-) 837 | 0.006347 | | 7 5 1 1 | 2 4 1 2 | 2 10 | (-) 838 | -0.007425 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.008305 | | 7 5 1 1 | 2 4 2 2 | 4 10 | (-) 840 | -0.008608 | | 5 5 3 1 | 2 5 1 1 | 7 5 | (-) 748 | 0.003002 | | 5 5 3 1 | 1 3 1 2 | 6 9 | (-) 823 | -0.009065 | | 5 5 3 1 | 6 3 1 2 | 11 9 | (-) 828 | -0.007993 | | 5 5 3 1 | 1 4 1 2 | 6 10 | (+) 842 | -0.003015 | | 3 5 5 1 | 2 3 1 2 | 13 9 | (-) 830 | -0.009742 | | 1 5 7 1 | 4 2 1 2 | 18 8 | (-) 816 | -0.004075 | | 1 5 7 1 | 5 2 1 2 | 19 8 | (-) 817 | 0.004198 | | 1 5 7 1 | 2 3 1 2 | 16 9 | (-) 833 | -0.007897 | | 7 7 1 3 | 1 2 2 1 | 3 16 | (-) 953 | -0.003426 | | 8 7 2 3 | 1 2 1 1 | 5 16 | (-) 955 | -0.003406 | | 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.005179 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.005314 | | 4 7 6 3 | 1 2 1 1 | 14 16 | (-) 964 | 0.003788 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.006199 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (+) 965 | 0.003038 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.004574 | | 7 1 1 5 | 2 1 2 1 | 4 17 | (-) 973 | 0.004392 | | 7 1 1 5 | 1 2 1 1 | 1 18 | (-) 989 | 0.003115 | | 7 1 1 5 | 2 4 1 1 | 2 20 | (-) 1028 | -0.002880 | | 7 1 1 5 | 2 4 2 1 | 4 20 | (-) 1030 | -0.002740 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.012836 | | 5 1 3 5 | 5 2 1 1 | 10 18 | (-) 998 | 0.003579 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.005456 | | 5 1 3 5 | 3 5 1 1 | 8 21 | (-) 1053 | 0.004223 | | 5 1 3 5 | 5 5 1 1 | 10 21 | (-) 1055 | 0.003848 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.004015 | | 3 1 5 5 | 1 5 1 1 | 12 21 | (+) 1057 | -0.003941 | | 3 1 5 5 | 2 5 1 1 | 13 21 | (-) 1058 | 0.008747 | | 1 1 7 5 | 2 3 1 1 | 16 19 | (-) 1023 | -0.004518 | | 1 1 7 5 | 1 5 1 1 | 15 21 | (-) 1060 | -0.002814 | | 1 1 7 5 | 4 5 1 1 | 18 21 | (-) 1063 | 0.008189 | | 7 2 1 6 | 1 1 1 1 | 1 22 | (-) 1065 | 0.006478 | | 5 2 3 6 | 4 1 1 1 | 9 22 | (-) 1073 | -0.003579 | | 5 2 3 6 | 4 2 1 1 | 9 23 | (-) 1092 | 0.002878 | | 1 2 7 6 | 1 2 1 1 | 15 23 | (-) 1098 | -0.005442 | | 7 3 1 7 | 1 1 1 1 | 1 24 | (-) 1103 | -0.003298 | | 7 3 1 7 | 1 1 2 1 | 3 24 | (-) 1105 | -0.003444 | | 5 3 3 7 | 1 1 1 1 | 6 24 | (+) 1108 | 0.002775 | | 5 3 3 7 | 1 1 1 1 | 6 24 | (-) 1108 | -0.005095 | | 5 3 3 7 | 6 1 1 1 | 11 24 | (-) 1113 | -0.005387 | | 3 3 5 7 | 2 1 1 1 | 13 24 | (-) 1115 | -0.005526 | | 6 5 3 2 | 1 4 1 1 | 5 8 | (+) 1222 | -0.006901 | | 7 1 2 6 | 1 1 1 1 | 3 14 | (+) 1286 | -0.003310 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.004768 | | 2 1 7 6 | 1 4 1 1 | 10 17 | (+) 1326 | -0.003892 | | 4 4 5 7 | 1 1 1 1 | 7 19 | (+) 1345 | 0.006764 | | 3 4 6 7 | 2 1 1 1 | 9 19 | (+) 1347 | -0.005582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.002722 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.271 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3117811424 35.6953806657 2 1.3246897256 36.0466410817 3 1.8751974150 51.0267173300 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.043722010093035 @@ 4 2 -196.030813426930081 @@ 4 3 -195.480305737476186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8856 % Double Excitation Contribution : 1.1144 % ||T1||/||T2|| : 9.4198 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 | 10 | | -0.699432 | | 7 6 | 1 1 | 8 | | 0.699432 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.009309 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004615 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004740 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008979 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004502 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008979 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.004615 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.004615 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006151 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006151 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009309 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004502 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008979 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008979 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.007125 | | 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | -0.004476 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010216 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010216 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004615 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004740 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.004615 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004615 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006151 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006151 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010216 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.007125 | | 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | 0.004476 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010216 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006111 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006111 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007185 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006111 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006111 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007185 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007185 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007185 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.004708 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.004254 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.004254 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.004708 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005806 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.017717 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.011301 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.017717 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004708 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.009238 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | 0.004268 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.010374 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006902 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004223 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005806 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.009371 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004254 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005806 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004708 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006902 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004223 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.009371 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004254 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005806 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017717 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.009238 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.011301 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.017717 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010374 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.004268 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006549 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.004893 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.004893 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006322 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006322 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006549 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004324 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.004893 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006322 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.004893 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006322 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004324 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006107 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.006107 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006107 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.006107 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012639 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006227 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.011141 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.012220 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.014065 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009347 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008217 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014100 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.011414 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014028 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.011414 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014100 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006227 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014028 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009347 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008217 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014100 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.011141 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.012220 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.014065 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012639 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014100 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.004358 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007029 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005319 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009827 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.006503 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011101 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.009554 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.008025 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.004358 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.010998 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007029 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.004254 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005319 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.006503 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009870 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004331 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.010998 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008025 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.006503 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011101 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.009554 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.006503 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009827 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009870 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.004254 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.004223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8227 % Double Excitation Contribution : 1.1773 % ||T1||/||T2|| : 9.1620 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 | 10 | | 0.700582 | | 7 6 | 1 1 | 8 | | 0.700582 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022347 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2997 % Double Excitation Contribution : 2.7003 % ||T1||/||T2|| : 6.0027 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 | 5 | | 0.695806 | | 3 2 | 1 1 | 3 | | 0.695806 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.032958 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.038978 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.032958 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.038978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032865 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 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 1.2718383948 34.6084832152 2 1.3126970399 35.7203035042 3 1.8490389098 50.3149081926 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.083664757661325 @@ 4 2 -196.042806112602875 @@ 4 3 -195.506464242750155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6430 % Double Excitation Contribution (+/-): 0.1101 % / 0.2469 % ||T1||/||T2|| : 16.7075 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 | 10 | | 0.698644 | | 7 6 | 1 1 | 8 | | 0.698644 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004607 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002756 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005341 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003026 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004442 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005490 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002993 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004301 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002896 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003086 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004607 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005490 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002993 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004301 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003026 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004442 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003675 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003613 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003516 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002700 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005039 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002756 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005341 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003086 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002896 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002700 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005039 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003675 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003613 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003516 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002473 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003027 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003027 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003570 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003526 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003570 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005471 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002835 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005434 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002835 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005471 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005434 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.008978 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005500 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006266 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006507 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008933 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004268 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.005109 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002556 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003395 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003742 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.003094 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004625 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002881 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002556 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003395 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003742 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003094 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004625 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002881 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006507 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008933 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004268 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005500 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.008978 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006266 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005109 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003248 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002406 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003114 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003248 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002406 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003114 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003019 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002804 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003019 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006119 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003011 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005127 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005846 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007370 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006771 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003083 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004510 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002678 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003981 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005296 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006204 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007097 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006204 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006885 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003011 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007097 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003083 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004510 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002678 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003981 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006885 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005127 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005846 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007370 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006771 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006119 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005296 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003233 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002423 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004378 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003035 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003567 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005157 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005412 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004168 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.003562 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005015 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003233 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002423 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002846 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004141 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005015 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004168 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003562 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003035 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005157 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005412 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002846 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004378 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004141 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199643 Printed all double excitations greater than 0.002390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5970 % Double Excitation Contribution (+/-): 0.1216 % / 0.2814 % ||T1||/||T2|| : 15.7205 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 | 10 | | 0.702048 | | 7 6 | 1 1 | 8 | | -0.702048 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004681 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002886 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.005907 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003044 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004387 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005715 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003044 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004387 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.002936 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002936 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.004681 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005715 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003044 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004387 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | -0.003044 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004387 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.003608 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.003769 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003675 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003567 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003567 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002886 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005907 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002936 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002936 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003567 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003769 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003675 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003567 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.003689 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.003350 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.002823 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.002699 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.003350 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.002699 | | 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | -0.004252 | | 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | 0.002993 | | 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | -0.004252 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005592 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.003915 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005821 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003915 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005592 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005821 | | 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | -0.002914 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011419 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.005889 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006527 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006370 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.009447 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.004421 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005208 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.002610 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003465 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003807 | | 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | 0.002914 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003149 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004704 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002914 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002610 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003465 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003807 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003149 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004704 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002914 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006370 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009447 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004421 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005889 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011419 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006527 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005208 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | 0.003295 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003295 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006349 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003129 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004636 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005807 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007679 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.007066 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003234 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004696 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002785 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004128 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005493 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006693 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007381 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.006693 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008674 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.003129 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.007381 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003234 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004696 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002785 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004128 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008674 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.004636 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005807 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007679 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.007066 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006349 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005493 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003538 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002678 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.003853 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.003392 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004402 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005936 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005910 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004580 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.004044 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.005537 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003538 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002678 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.003172 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004619 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005537 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004580 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.004044 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003392 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005936 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005910 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003172 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003853 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004619 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.002539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1123 % Double Excitation Contribution (+/-): 0.2495 % / 0.6382 % ||T1||/||T2|| : 10.5665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.697898 | | 3 2 | 1 1 | 3 | | 0.697898 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.004602 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.005983 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.004429 | | 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | 0.004058 | | 5 2 7 1 | 6 1 1 1 | 19 1 | (-) 19 | -0.003876 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.014635 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | 0.005983 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | -0.004602 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.004045 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005683 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.004045 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004863 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004863 | | 3 5 1 6 | 1 1 1 1 | 1 13 | (-) 229 | 0.003876 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.004429 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.014635 | | 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | 0.004058 | | 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.009240 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.015301 | | 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | -0.004959 | | 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | 0.005577 | | 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | -0.005786 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | 0.004585 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | 0.008327 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.014860 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.012745 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.006208 | | 7 1 6 1 | 1 1 1 2 | 8 6 | (+) 424 | 0.003959 | | 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | -0.006875 | | 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | 0.004585 | | 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | 0.008327 | | 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | -0.004959 | | 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | 0.005577 | | 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | -0.005786 | | 6 1 7 1 | 1 1 1 2 | 10 6 | (-) 426 | -0.003972 | | 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.009240 | | 4 2 1 2 | 1 1 1 1 | 1 11 | (+) 472 | 0.003959 | | 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | -0.006875 | | 3 2 2 2 | 1 1 1 1 | 3 11 | (-) 474 | -0.003972 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.014860 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.012745 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.015301 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.006208 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005742 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.012038 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.012038 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005742 | | 1 2 7 5 | 2 1 1 1 | 16 12 | (-) 850 | -0.003815 | | 3 1 5 6 | 1 4 1 1 | 12 17 | (-) 941 | -0.003815 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.004874 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005069 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.006426 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.006638 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006358 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004266 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005514 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.005327 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005931 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.005327 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.005185 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005931 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004266 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.005185 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005069 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.006426 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006638 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006358 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.004874 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005514 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.005607 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.007672 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.006357 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.015445 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.013589 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.009704 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.010849 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.012855 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.004287 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.010524 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.012715 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.005607 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.013495 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.007672 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.006357 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.016556 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.012515 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.004287 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.013495 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.010524 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.012715 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.013589 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.010849 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.012855 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.016556 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.015445 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.012515 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.009704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.003769 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9654682260 26.2717268404 2 1.0478563354 28.5136213403 3 1.4523892984 39.5215232216 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.390034926500277 @@ 5 2 -196.307646817074584 @@ 5 3 -195.903113854093078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8021 % Double Excitation Contribution : 1.1979 % ||T1||/||T2|| : 9.0819 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 | 22 | | -0.702224 | | 3 7 | 1 1 | 24 | | 0.702224 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.023622 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.028003 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.028003 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | 0.023622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6709 % Double Excitation Contribution : 1.3291 % ||T1||/||T2|| : 8.6160 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 | 22 | | 0.697604 | | 3 7 | 1 1 | 24 | | 0.697604 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.029031 | | 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.023213 | | 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.023213 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.029031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5262 % Double Excitation Contribution : 2.4738 % ||T1||/||T2|| : 6.2788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.973924 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.040341 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.040328 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.041191 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.050637 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.050637 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039206 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.032741 | | 1 6 5 6 | 2 2 1 1 | 18 22 | 543 | 0.031623 | | 7 7 3 7 | 2 2 1 1 | 16 24 | 591 | 0.031623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031457 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8868357597 24.1320285871 2 0.9323005097 25.3691873687 3 1.3942084929 37.9383429703 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.468667392854030 @@ 5 2 -196.423202642806615 @@ 5 3 -195.961294659565340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6532 % Double Excitation Contribution (+/-): 0.1123 % / 0.2345 % ||T1||/||T2|| : 16.9515 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 | 22 | | 0.700088 | | 3 7 | 1 1 | 24 | | 0.700088 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013269 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199653 Printed all double excitations greater than 0.011778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6065 % Double Excitation Contribution (+/-): 0.1212 % / 0.2723 % ||T1||/||T2|| : 15.9110 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 | 22 | | 0.704154 | | 3 7 | 1 1 | 24 | | -0.704154 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013778 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199606 Printed all double excitations greater than 0.012545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2530 % Double Excitation Contribution (+/-): 0.2743 % / 0.4726 % ||T1||/||T2|| : 11.5272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.211225 | | 5 1 | 1 2 | 7 | | 0.964023 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.023256 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.024320 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.023256 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.024320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017285 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9485576709 25.8115672274 2 1.2802379408 34.8370464871 3 1.6682816489 45.3962529179 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.406945481636342 @@ 6 2 -196.075265211714509 @@ 6 3 -195.687221503636124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3918 % Double Excitation Contribution : 1.6082 % ||T1||/||T2|| : 7.8220 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 | 14 | | 0.987052 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 1 1 | 2 18 | 800 | -0.025474 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.026200 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.048100 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039740 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.028478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4767 % Double Excitation Contribution : 1.5233 % ||T1||/||T2|| : 8.0404 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 | 15 | | 0.984759 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.033047 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.026664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1666 % Double Excitation Contribution : 3.8334 % ||T1||/||T2|| : 5.0086 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 | 5 | | 0.975045 | +-----------------------------------------------------------------------------+ | 7 4 3 3 | 2 1 1 1 | 16 10 | 241 | 0.042590 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.053665 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.044040 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.069067 | | 5 1 2 1 | 3 1 1 2 | 7 6 | 577 | -0.041420 | | 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.060539 | | 2 1 5 1 | 1 1 1 2 | 12 6 | 582 | -0.041383 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.051227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196129 Printed all double excitations greater than 0.039158 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9387123674 25.5436628914 2 1.2267298204 33.3810164656 3 1.6490098382 44.8718402739 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.416790785129251 @@ 6 2 -196.128773332076918 @@ 6 3 -195.706493314284984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5169 % Double Excitation Contribution (+/-): 0.1373 % / 0.3458 % ||T1||/||T2|| : 14.3529 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 | 14 | | 0.993576 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.022079 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.017321 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.019928 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.014223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5147 % Double Excitation Contribution (+/-): 0.1596 % / 0.3256 % ||T1||/||T2|| : 14.3202 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 | 15 | | 0.980526 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.015717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.013932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7007 % Double Excitation Contribution (+/-): 0.4037 % / 0.8956 % ||T1||/||T2|| : 8.7158 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 | 5 | | 0.975982 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.024721 | | 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.033306 | | 5 1 2 1 | 1 2 1 2 | 5 7 | (+) 594 | 0.028416 | | 5 1 2 1 | 1 2 1 2 | 5 7 | (-) 594 | -0.029754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022797 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9485576709 25.8115672274 2 1.2802379408 34.8370464871 3 1.6682816489 45.3962529179 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.406945481636342 @@ 7 2 -196.075265211714509 @@ 7 3 -195.687221503636096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3918 % Double Excitation Contribution : 1.6082 % ||T1||/||T2|| : 7.8220 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 | 15 | | 0.987052 | +-----------------------------------------------------------------------------+ | 8 5 2 5 | 1 5 1 1 | 5 19 | 1031 | -0.025474 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.028478 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.026200 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039740 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.048100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4767 % Double Excitation Contribution : 1.5233 % ||T1||/||T2|| : 8.0404 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 | 16 | | 0.984759 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.026664 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.033047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1666 % Double Excitation Contribution : 3.8334 % ||T1||/||T2|| : 5.0086 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 | 6 | | 0.975045 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 5 2 1 1 | 5 12 | 280 | 0.042590 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.053665 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.044040 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.051227 | | 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.060539 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.069067 | | 3 1 5 1 | 1 2 1 2 | 12 7 | 810 | -0.041420 | | 1 1 7 1 | 5 2 1 2 | 19 7 | 817 | -0.041383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196129 Printed all double excitations greater than 0.039158 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9387123674 25.5436628914 2 1.2267298204 33.3810164656 3 1.6490098382 44.8718402739 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.416790785129251 @@ 7 2 -196.128773332076889 @@ 7 3 -195.706493314284955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5169 % Double Excitation Contribution (+/-): 0.1373 % / 0.3458 % ||T1||/||T2|| : 14.3529 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 | 15 | | 0.993576 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.017321 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.014223 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.019928 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.022079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5147 % Double Excitation Contribution (+/-): 0.1596 % / 0.3256 % ||T1||/||T2|| : 14.3202 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 | 16 | | 0.980526 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.015717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.013932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7007 % Double Excitation Contribution (+/-): 0.4037 % / 0.8956 % ||T1||/||T2|| : 8.7158 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 | 6 | | 0.975982 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.024721 | | 5 1 3 1 | 3 3 1 2 | 8 8 | (+) 825 | 0.028416 | | 5 1 3 1 | 3 3 1 2 | 8 8 | (-) 825 | -0.029754 | | 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.033306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022797 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.547 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9654681826 26.2717256603 2 0.9661334251 26.2898278279 3 2.2328387039 60.7586318510 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.390034969868680 @@ 8 2 -196.389369727429198 @@ 8 3 -195.122664448596453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8021 % Double Excitation Contribution : 1.1979 % ||T1||/||T2|| : 9.0819 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 | 10 | | 0.702227 | | 3 6 | 1 1 | 8 | | 0.702221 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.022739 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.022739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8177 % Double Excitation Contribution : 1.1823 % ||T1||/||T2|| : 9.1422 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 | 10 | | 0.702167 | | 3 6 | 1 1 | 8 | | -0.702022 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.022610 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.022615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 60.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4206 % Double Excitation Contribution : 2.5794 % ||T1||/||T2|| : 6.1456 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 | 5 | | -0.697300 | | 7 2 | 1 1 | 3 | | 0.697250 | +-----------------------------------------------------------------------------+ | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.035850 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.035855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197404 Printed all double excitations greater than 0.032121 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.547 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9323004945 25.3691869561 2 0.9680938584 26.3431739335 3 2.2045244619 59.9881621340 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.423202657968460 @@ 8 2 -196.387409294061143 @@ 8 3 -195.150978690574220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6065 % Double Excitation Contribution (+/-): 0.1212 % / 0.2723 % ||T1||/||T2|| : 15.9110 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 | 10 | | 0.704154 | | 3 6 | 1 1 | 8 | | 0.704154 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.003187 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.003187 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004212 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.002522 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.002522 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004797 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.004797 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.002926 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003257 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.002926 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003257 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004212 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.007216 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.007216 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.004962 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.004824 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.004962 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.004824 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007952 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006384 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004160 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003889 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004585 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005361 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006384 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007952 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004585 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003889 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006457 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006457 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003652 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003477 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003652 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003477 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.005389 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004294 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004742 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005045 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004294 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.005389 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.003701 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.003690 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.003690 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010529 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.003701 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007283 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005881 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006071 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005601 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007283 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005881 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006071 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005045 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004271 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004271 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003352 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.007820 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002867 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004665 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004463 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005807 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.003031 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004405 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003062 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004758 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.003666 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005460 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003674 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003915 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003287 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.002682 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.002578 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002929 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003492 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.002997 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003568 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002977 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002840 | | 2 5 5 7 | 2 2 1 1 | 13 15 | (-) 554 | -0.002569 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003004 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005131 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.003625 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | 0.002557 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003352 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.007820 | | 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002867 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004665 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005807 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | 0.003031 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004405 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004463 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.003666 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005460 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003674 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003915 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003062 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004758 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003287 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.002578 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.002929 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002682 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.002997 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | -0.002840 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003568 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003492 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002977 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003004 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.003625 | | 1 5 7 6 | 5 4 1 1 | 19 16 | (-) 940 | -0.002569 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | -0.002557 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005361 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004160 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003067 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.011085 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003067 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006342 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005601 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010529 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009083 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.002590 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005974 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004742 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004791 | | 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002890 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003242 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | 0.002611 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006599 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002890 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.002590 | | 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002890 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003242 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | 0.002611 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006599 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002890 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009083 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005974 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006342 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.011085 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.004791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199606 Printed all double excitations greater than 0.002509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5766 % Double Excitation Contribution (+/-): 0.1319 % / 0.2915 % ||T1||/||T2|| : 15.3357 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 | 10 | | 0.704794 | | 3 6 | 1 1 | 8 | | -0.704794 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003249 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.003249 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004285 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.002628 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.002628 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.004891 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.004891 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.002983 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003383 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.002983 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003383 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004285 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.007367 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.007367 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.005181 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.005028 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005181 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005028 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008162 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006527 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004211 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004002 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004773 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005557 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006527 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008162 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004773 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004002 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006580 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006580 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003808 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003659 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003808 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003659 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.002606 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.006569 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005088 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005435 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005379 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.002606 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.005088 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.006569 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.002909 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.003666 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.002909 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010943 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.003666 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007420 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.006227 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006358 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005722 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007420 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.006227 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006358 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005379 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004465 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004465 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003419 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.007981 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | 0.002914 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004699 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004446 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005930 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.003058 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004446 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003943 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.003723 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005517 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003713 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003943 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003308 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.002699 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003523 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003007 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003523 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | -0.002881 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002881 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002729 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.004077 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.003644 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006074 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004581 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003419 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.007981 | | 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002914 | | 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | -0.003002 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.004699 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005930 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.003058 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004446 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004446 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.003723 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005517 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003713 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003943 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003943 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003308 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002699 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003007 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002881 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003523 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003523 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002881 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.002729 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004581 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005557 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004211 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003058 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011344 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | 0.003058 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.007531 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005722 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010943 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.009325 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002606 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.006050 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005435 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004859 | | 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | 0.002929 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003276 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | -0.002644 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006681 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.002909 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.002606 | | 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002929 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003276 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | 0.002644 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006681 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002909 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009325 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006050 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007531 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.011344 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.004859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.002603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 59.9882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1292 % Double Excitation Contribution (+/-): 0.2483 % / 0.6224 % ||T1||/||T2|| : 10.6697 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 | 5 | | 0.702541 | | 7 2 | 1 1 | 3 | | 0.702541 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005402 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005402 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.006123 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.006123 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004460 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.004460 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.007363 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.007363 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004262 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.007009 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.007009 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.014004 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.012898 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.014004 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.012898 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.004262 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.006797 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007395 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.013685 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010992 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.013114 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007395 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.006797 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010992 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.013685 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.005398 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.005398 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.010036 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.012255 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.010036 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.012255 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.004730 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004545 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.009412 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.010271 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004545 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004253 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.004730 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.014757 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.017764 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.017764 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.014080 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.014757 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006243 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005370 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006952 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005925 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006243 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005370 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006952 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.010271 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.012042 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.012042 | | 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005883 | | 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | 0.004763 | | 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | -0.003947 | | 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | -0.003788 | | 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | 0.004542 | | 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | -0.004010 | | 8 4 3 2 | 1 1 1 1 | 11 5 | (+) 362 | -0.004426 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.007500 | | 5 1 2 3 | 4 2 1 1 | 8 7 | (-) 397 | -0.003803 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005698 | | 8 5 3 7 | 1 3 1 1 | 11 16 | (-) 571 | 0.003788 | | 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | -0.004763 | | 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005883 | | 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | -0.003788 | | 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | 0.004542 | | 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | 0.004010 | | 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | -0.003947 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.007500 | | 5 1 3 2 | 6 2 1 1 | 11 6 | (+) 742 | -0.004426 | | 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | -0.004316 | | 5 1 3 2 | 2 4 1 1 | 7 8 | (-) 776 | 0.003803 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005698 | | 5 5 3 6 | 6 5 1 1 | 11 17 | (-) 951 | -0.003788 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.009726 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.012881 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004707 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.007132 | | 7 1 2 1 | 2 5 1 2 | 4 10 | (-) 1100 | -0.003942 | | 6 1 3 1 | 1 5 1 1 | 5 5 | (+) 1046 | 0.003871 | | 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.007945 | | 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.009811 | | 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | -0.007300 | | 3 1 6 1 | 2 4 1 2 | 9 9 | (+) 1094 | 0.003871 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.013114 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.007945 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004707 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.007132 | | 2 1 7 1 | 2 5 1 1 | 11 5 | (-) 1052 | -0.003942 | | 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.009726 | | 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | -0.007300 | | 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.009811 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.012881 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.004253 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005925 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.014080 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.009412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.003733 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -197.3555031525090158 Iter. 1: Coupled cluster CCSD energy : -197.3595991134168912 Iter. 2: Coupled cluster CCSD energy : -197.3625878316991020 Iter. 3: Coupled cluster CCSD energy : -197.3626172341072333 Iter. 4: Coupled cluster CCSD energy : -197.3626334369439235 Iter. 5: Coupled cluster CCSD energy : -197.3626336079031773 Iter. 6: Coupled cluster CCSD energy : -197.3626329963468606 Iter. 7: Coupled cluster CCSD energy : -197.3626329840070355 Iter. 8: Coupled cluster CCSD energy : -197.3626329749169770 CCSD energy converged to within 0.10D-07 is -197.362632974917 Final 2-norm of the CC vector function: 3.28506336D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.0242133406 Total RSTAR energy: -197.3555031525 Total CCSD energy: -197.3626329749 +--------------------------------------------+ ! 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: 1541 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 1.3218881870 35.9704073400 2 1.4662369827 39.8983378800 3 1.6284549527 44.3125133865 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.040744787882431 @@ 1 2 -195.896395992183528 @@ 1 3 -195.734178022218828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7101 % Double Excitation Contribution : 1.2899 % ||T1||/||T2|| : 8.7480 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 | 21 | | -0.699793 | | 7 7 | 1 1 | 23 | | 0.699793 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.025999 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.025999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6391 % Double Excitation Contribution : 2.3609 % ||T1||/||T2|| : 6.4309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.281481 | | 5 5 | 1 1 | 15 | | -0.433364 | | 6 6 | 1 1 | 21 | | 0.579982 | | 7 7 | 1 1 | 23 | | 0.579982 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.033330 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.033330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0893 % Double Excitation Contribution : 4.9107 % ||T1||/||T2|| : 4.4004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.197627 | | 2 2 | 1 1 | 11 | | 0.247633 | | 3 3 | 1 1 | 13 | | 0.247633 | | 5 5 | 1 1 | 15 | | 0.784490 | | 6 6 | 1 1 | 21 | | 0.291917 | | 7 7 | 1 1 | 23 | | 0.291917 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.049407 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.049407 | | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.084025 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.084025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195027 Printed all double excitations greater than 0.044320 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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 1.2052302705 32.7959839511 2 1.2693634097 34.5411354425 3 1.5110096555 41.1166642818 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.157402704453546 @@ 1 2 -196.093269565249216 @@ 1 3 -195.851623319377836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7000 % Double Excitation Contribution (+/-): 0.1231 % / 0.1769 % ||T1||/||T2|| : 18.2299 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 | 21 | | 0.674889 | | 7 7 | 1 1 | 23 | | 0.674889 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5998 % Double Excitation Contribution (+/-): 0.0995 % / 0.3007 % ||T1||/||T2|| : 15.7756 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 | 21 | | 0.697949 | | 7 7 | 1 1 | 23 | | -0.697949 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.012652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1845 % Double Excitation Contribution (+/-): 0.1895 % / 0.6260 % ||T1||/||T2|| : 11.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.509583 | | 5 5 | 1 1 | 15 | | 0.819065 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.022167 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.022167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018061 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.7503220949 20.4173028066 2 1.6849962887 45.8510814042 3 1.7736939854 48.2646685073 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.612310879978679 @@ 2 2 -195.677636686216943 @@ 2 3 -195.588938989527406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6341 % Double Excitation Contribution : 2.3659 % ||T1||/||T2|| : 6.4239 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 | 13 | | 0.986367 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.033869 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.062817 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.049915 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033647 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.056602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7960 % Double Excitation Contribution : 2.2040 % ||T1||/||T2|| : 6.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.958551 | | 5 6 | 2 1 | 14 | | 0.204675 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.032777 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.044887 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.032412 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033604 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.045351 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9595 % Double Excitation Contribution : 2.0405 % ||T1||/||T2|| : 6.9288 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 | 5 | | -0.235808 | | 5 6 | 2 1 | 14 | | 0.932418 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.042386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028569 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.7144606525 19.4414633173 2 1.6457419218 44.7829157434 3 1.7094906381 46.5176065579 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.648172322446129 @@ 2 2 -195.716891053157894 @@ 2 3 -195.653142336773385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3122 % Double Excitation Contribution (+/-): 0.1761 % / 0.5116 % ||T1||/||T2|| : 12.0166 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 | 13 | | 0.992613 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031024 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021592 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.7829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4043 % Double Excitation Contribution (+/-): 0.1184 % / 0.4772 % ||T1||/||T2|| : 12.9182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.921869 | | 5 6 | 2 1 | 14 | | -0.316233 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.015840 | | 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.015743 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015929 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.017928 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.015774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3607 % Double Excitation Contribution (+/-): 0.1444 % / 0.4949 % ||T1||/||T2|| : 12.4665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.317846 | | 5 6 | 2 1 | 14 | | 0.932532 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.017666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015992 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.7503220949 20.4173028066 2 1.6849962887 45.8510814042 3 1.7736939854 48.2646685073 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.612310879978679 @@ 3 2 -195.677636686216943 @@ 3 3 -195.588938989527406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6341 % Double Excitation Contribution : 2.3659 % ||T1||/||T2|| : 6.4239 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 | 14 | | 0.986367 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033647 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.056602 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.049915 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.062817 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.033869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7960 % Double Excitation Contribution : 2.2040 % ||T1||/||T2|| : 6.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.958551 | | 5 7 | 2 1 | 15 | | 0.204675 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.032777 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.044887 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.032412 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033670 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.045351 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9595 % Double Excitation Contribution : 2.0405 % ||T1||/||T2|| : 6.9288 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 | 6 | | -0.235808 | | 5 7 | 2 1 | 15 | | 0.932418 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.042386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028569 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.7144606525 19.4414633173 2 1.6457419218 44.7829157434 3 1.7094906381 46.5176065579 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.648172322446129 @@ 3 2 -195.716891053157923 @@ 3 3 -195.653142336773385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3122 % Double Excitation Contribution (+/-): 0.1761 % / 0.5116 % ||T1||/||T2|| : 12.0166 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 | 14 | | 0.992613 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025178 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031024 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.7829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4043 % Double Excitation Contribution (+/-): 0.1184 % / 0.4772 % ||T1||/||T2|| : 12.9182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.921869 | | 5 7 | 2 1 | 15 | | -0.316233 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.015840 | | 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.015743 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015774 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.017928 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.015929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3607 % Double Excitation Contribution (+/-): 0.1444 % / 0.4949 % ||T1||/||T2|| : 12.4665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.317846 | | 5 7 | 2 1 | 15 | | 0.932532 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.017666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015992 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 1.3093015443 35.6279073693 2 1.3218877401 35.9703951785 3 1.8201040978 49.5275519081 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.053331430594085 @@ 4 2 -196.040745234810970 @@ 4 3 -195.542528877090660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6158 % Double Excitation Contribution : 1.3842 % ||T1||/||T2|| : 8.4407 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 | 10 | | -0.698017 | | 7 6 | 1 1 | 8 | | 0.698017 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010407 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006517 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005334 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005099 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009678 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004994 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009678 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005248 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005248 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006850 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006850 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010407 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004994 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009678 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009678 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010753 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011500 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011500 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006517 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005334 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005099 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005248 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005248 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006850 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006850 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011500 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010753 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011500 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007053 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007053 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008154 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007053 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007053 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008154 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008154 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008154 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.005997 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005854 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005854 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006269 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.005997 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006269 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007511 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022647 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014266 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.022647 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005997 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010682 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013498 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007980 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004894 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007511 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011192 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005854 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007511 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005997 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007980 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004894 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011192 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005854 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007511 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.022647 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010682 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014266 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.022647 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013498 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004958 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004958 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007775 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005943 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.005943 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005546 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007809 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007809 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007775 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005425 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.005943 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007809 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005546 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005943 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007809 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005425 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008329 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008329 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008329 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008329 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012741 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006257 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012143 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011754 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013362 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009529 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008475 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013945 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.013658 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014010 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.013658 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013945 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006257 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014010 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009529 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008475 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013945 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012143 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011754 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013362 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012741 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013945 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007194 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005248 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007349 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011431 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.005834 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005970 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.010510 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007194 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005248 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009427 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.010510 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005970 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011431 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.005834 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007349 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.004706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5002 % Double Excitation Contribution : 1.4998 % ||T1||/||T2|| : 8.1040 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 | 10 | | 0.699048 | | 7 6 | 1 1 | 8 | | 0.699048 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.029872 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.029872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0391 % Double Excitation Contribution : 99.9609 % ||T1||/||T2|| : 0.0198 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 | 5 | | -0.011255 | | 3 2 | 1 1 | 3 | | -0.011255 | | 6 7 | 1 1 | 10 | | 0.008190 | | 7 6 | 1 1 | 8 | | 0.008190 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.934318 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.262853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.003956 Printed all double excitations greater than 0.199961 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 1.2693622599 34.5411041554 2 1.3092174512 35.6256190785 3 1.8387608335 50.0352275101 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.093270715031082 @@ 4 2 -196.053415523733293 @@ 4 3 -195.523872141435760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5998 % Double Excitation Contribution (+/-): 0.0995 % / 0.3008 % ||T1||/||T2|| : 15.7753 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 | 10 | | 0.697948 | | 7 6 | 1 1 | 8 | | 0.697948 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005061 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002762 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005042 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002563 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002886 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004844 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004992 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002887 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004539 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002621 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003103 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003463 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005061 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004992 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002887 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004539 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002886 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004844 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004607 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004264 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002779 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003768 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002615 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005705 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002762 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005042 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002563 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002621 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003463 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003103 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002615 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005705 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004607 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004264 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002779 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003768 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003485 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003485 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004048 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003475 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004048 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005108 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004967 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005108 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004967 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011783 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006978 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006085 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006728 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.002989 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008151 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004777 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007011 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002616 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004114 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003644 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002531 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002978 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005812 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002924 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003750 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002989 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002616 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004114 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003644 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002531 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002978 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005812 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002924 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003750 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006728 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008151 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004777 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006978 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011783 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006085 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007011 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003809 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002943 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002574 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003910 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003809 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002763 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002943 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003910 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002574 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002763 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004097 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003351 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004097 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006358 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003099 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005383 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005627 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.006901 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006594 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002803 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004610 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004173 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004578 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007587 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007221 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007587 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006892 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003099 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007221 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002803 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004610 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004173 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006892 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005383 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005627 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006901 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006594 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006358 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004578 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003367 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003152 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003732 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005349 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004890 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.003985 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004579 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003367 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003915 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004579 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.003985 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005349 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004890 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003152 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003915 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.002531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5301 % Double Excitation Contribution (+/-): 0.1102 % / 0.3597 % ||T1||/||T2|| : 14.5540 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 | 10 | | 0.701290 | | 7 6 | 1 1 | 8 | | -0.701290 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015453 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2671 % Double Excitation Contribution (+/-): 0.1924 % / 1.5406 % ||T1||/||T2|| : 7.5303 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 | 5 | | 0.694442 | | 3 2 | 1 1 | 3 | | 0.694442 | +-----------------------------------------------------------------------------+ | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.060335 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.060335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026328 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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 0.9630512356 26.2059571845 2 1.0452121526 28.4416694661 3 1.4547941999 39.5869639190 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.399581739362702 @@ 5 2 -196.317420822289847 @@ 5 3 -195.907838775051573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4666 % Double Excitation Contribution : 1.5334 % ||T1||/||T2|| : 8.0135 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 | 22 | | -0.700952 | | 3 7 | 1 1 | 24 | | 0.700952 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.034791 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027486 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.034791 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3462 % Double Excitation Contribution : 1.6538 % ||T1||/||T2|| : 7.7116 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 | 22 | | 0.696335 | | 3 7 | 1 1 | 24 | | 0.696335 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.034719 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.034719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2179 % Double Excitation Contribution : 2.7821 % ||T1||/||T2|| : 5.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.970906 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.046972 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.042306 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.046034 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.048066 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.048066 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.041868 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.036124 | | 1 6 5 6 | 2 2 1 1 | 18 22 | 543 | 0.033403 | | 7 7 3 7 | 2 2 1 1 | 16 24 | 591 | 0.033403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033359 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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 0.8840223755 24.0554725102 2 0.9301891525 25.3117344162 3 1.3946768766 37.9510883391 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.478610599407233 @@ 5 2 -196.432443822433868 @@ 5 3 -195.967956098272424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6136 % Double Excitation Contribution (+/-): 0.1070 % / 0.2793 % ||T1||/||T2|| : 16.0564 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 | 22 | | 0.699889 | | 3 7 | 1 1 | 24 | | 0.699889 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015319 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199613 Printed all double excitations greater than 0.012432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5576 % Double Excitation Contribution (+/-): 0.1063 % / 0.3360 % ||T1||/||T2|| : 15.0020 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 | 22 | | 0.703883 | | 3 7 | 1 1 | 24 | | -0.703883 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015782 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.013302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2235 % Double Excitation Contribution (+/-): 0.2350 % / 0.5414 % ||T1||/||T2|| : 11.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.219947 | | 5 1 | 1 2 | 7 | | 0.961571 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.018710 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021342 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.024249 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021342 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.024249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017624 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.9439721129 25.6867878477 2 1.2775951656 34.7651329158 3 1.6618763804 45.2219566953 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.418660862014093 @@ 6 2 -196.085037809320681 @@ 6 3 -195.700756594563700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8188 % Double Excitation Contribution : 2.1812 % ||T1||/||T2|| : 6.6967 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 | 14 | | 0.983957 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.030396 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.032228 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.030840 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.060611 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042896 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.032162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0435 % Double Excitation Contribution : 1.9565 % ||T1||/||T2|| : 7.0790 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 | 15 | | 0.982144 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.029063 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041258 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.028122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198034 Printed all double excitations greater than 0.027975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5519 % Double Excitation Contribution : 8.4481 % ||T1||/||T2|| : 3.2920 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 | 5 | | 0.949887 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.181681 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.098659 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.078979 | | 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.058154 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.061199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191366 Printed all double excitations greater than 0.058131 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.9352789323 25.4502343699 2 1.2240041023 33.3068459033 3 1.6440164956 44.7359645097 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.427354042630583 @@ 6 2 -196.138628872580114 @@ 6 3 -195.718616479300550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4350 % Double Excitation Contribution (+/-): 0.1198 % / 0.4453 % ||T1||/||T2|| : 13.2657 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 | 14 | | 0.993003 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.016937 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025565 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.015535 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.022128 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4140 % Double Excitation Contribution (+/-): 0.1574 % / 0.4286 % ||T1||/||T2|| : 13.0254 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 | 15 | | 0.979608 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7127 % Double Excitation Contribution (+/-): 0.3418 % / 1.9456 % ||T1||/||T2|| : 6.5360 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 | 5 | | 0.971615 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.084168 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.052571 | | 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.039305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030248 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.9439721129 25.6867878477 2 1.2775951656 34.7651329158 3 1.6618763804 45.2219566953 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.418660862014093 @@ 7 2 -196.085037809320653 @@ 7 3 -195.700756594563700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8188 % Double Excitation Contribution : 2.1812 % ||T1||/||T2|| : 6.6967 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 | 15 | | 0.983957 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.032228 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.030396 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.032162 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.030840 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042896 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.060611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0435 % Double Excitation Contribution : 1.9565 % ||T1||/||T2|| : 7.0790 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 | 16 | | 0.982144 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.029063 | | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.028122 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198034 Printed all double excitations greater than 0.027975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5519 % Double Excitation Contribution : 8.4481 % ||T1||/||T2|| : 3.2920 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 | 6 | | 0.949887 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.181681 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.098659 | | 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.058154 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.078979 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.061199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191366 Printed all double excitations greater than 0.058131 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.9352789323 25.4502343699 2 1.2240041023 33.3068459033 3 1.6440164956 44.7359645097 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.427354042630583 @@ 7 2 -196.138628872580114 @@ 7 3 -195.718616479300550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4350 % Double Excitation Contribution (+/-): 0.1198 % / 0.4453 % ||T1||/||T2|| : 13.2657 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 | 15 | | 0.993003 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.015535 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016903 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.016937 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.022128 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4140 % Double Excitation Contribution (+/-): 0.1574 % / 0.4286 % ||T1||/||T2|| : 13.0254 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 | 16 | | 0.979608 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7127 % Double Excitation Contribution (+/-): 0.3418 % / 1.9456 % ||T1||/||T2|| : 6.5360 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 | 6 | | 0.971615 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.084168 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.052571 | | 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.039305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030248 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 0.9630512357 26.2059571881 2 0.9634553809 26.2169545383 3 1.9072449424 51.8987749105 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.399581739230854 @@ 8 2 -196.399177594036900 @@ 8 3 -195.455388032504317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4666 % Double Excitation Contribution : 1.5334 % ||T1||/||T2|| : 8.0135 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 | 10 | | 0.700959 | | 3 6 | 1 1 | 8 | | 0.700944 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.029646 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.029646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5064 % Double Excitation Contribution : 1.4936 % ||T1||/||T2|| : 8.1210 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 | 10 | | 0.700904 | | 3 6 | 1 1 | 8 | | -0.700903 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.029336 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.029337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0434 % Double Excitation Contribution : 99.9566 % ||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 | 10 | | -0.013058 | | 3 6 | 1 1 | 8 | | 0.013057 | | 6 3 | 1 1 | 5 | | 0.006524 | | 7 2 | 1 1 | 3 | | -0.006521 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.699522 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.699546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004167 Printed all double excitations greater than 0.199957 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 0.9301883660 25.3117130148 2 0.9653901132 26.2696012827 3 1.8909519346 51.4554196137 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.432444608920548 @@ 8 2 -196.397242861720741 @@ 8 3 -195.471681040363364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5576 % Double Excitation Contribution (+/-): 0.1063 % / 0.3361 % ||T1||/||T2|| : 15.0015 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 | 10 | | 0.703883 | | 3 6 | 1 1 | 8 | | 0.703883 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014163 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.013302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5126 % Double Excitation Contribution (+/-): 0.1202 % / 0.3671 % ||T1||/||T2|| : 14.2895 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 | 10 | | 0.704470 | | 3 6 | 1 1 | 8 | | -0.704470 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014384 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0211 % Double Excitation Contribution (+/-): 0.0843 % / 99.8946 % ||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 | 10 | | 0.007334 | | 3 6 | 1 1 | 8 | | 0.007334 | | 6 3 | 1 1 | 5 | | -0.007114 | | 7 2 | 1 1 | 3 | | -0.007114 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.698594 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.698594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.002905 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 : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -197.3626329749169770 Iter. 1: Coupled cluster CC3 energy : -197.3660795805555495 Iter. 2: Coupled cluster CC3 energy : -197.3659443021336699 Iter. 3: Coupled cluster CC3 energy : -197.3659717048861069 Iter. 4: Coupled cluster CC3 energy : -197.3659741168776236 Iter. 5: Coupled cluster CC3 energy : -197.3659737897651780 Iter. 6: Coupled cluster CC3 energy : -197.3659738157308539 Iter. 7: Coupled cluster CC3 energy : -197.3659738210316164 CC3 energy converged to within 0.10D-07 is -197.365973821032 Final 2-norm of the CC vector function: 2.24427827D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.0242133406 Total RSTAR energy: -197.3626329749 Total CC3 energy: -197.3659738210 +--------------------------------------------+ ! 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: 1541 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= 1.628455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3224282869 35.9851042063 2 1.4649963883 39.8645795871 3 1.6114667823 43.8502417552 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.043545534081858 @@ 1 2 -195.900977432771953 @@ 1 3 -195.754507038714934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6383 % Double Excitation Contribution : 1.3617 % ||T1||/||T2|| : 8.5111 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 | 21 | | -0.699427 | | 7 7 | 1 1 | 23 | | 0.699427 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026695 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8160 % Double Excitation Contribution : 3.1840 % ||T1||/||T2|| : 5.5142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.269660 | | 5 5 | 1 1 | 15 | | -0.422004 | | 6 6 | 1 1 | 21 | | 0.584115 | | 7 7 | 1 1 | 23 | | 0.584115 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.061929 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.061929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6863 % Double Excitation Contribution : 25.3137 % ||T1||/||T2|| : 1.7177 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 | 11 | | 0.208413 | | 3 3 | 1 1 | 13 | | 0.208413 | | 5 5 | 1 1 | 15 | | 0.688069 | | 6 6 | 1 1 | 21 | | 0.298396 | | 7 7 | 1 1 | 23 | | 0.298396 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.312272 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.312272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.172842 Printed all double excitations greater than 0.100625 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= 1.611467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.322424 35.984990 2 1.465009 39.864933 3 1.611734 43.857511 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= 1.611734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.322424 35.984992 2 1.465009 39.864932 3 1.611732 43.857450 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 -195.754242156113577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6383 % Double Excitation Contribution : 1.3617 % ||T1||/||T2|| : 8.5111 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 | 21 | | -0.699427 | | 7 7 | 1 1 | 23 | | 0.699427 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026695 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8234 % Double Excitation Contribution : 3.1766 % ||T1||/||T2|| : 5.5209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.269722 | | 5 5 | 1 1 | 15 | | -0.422005 | | 6 6 | 1 1 | 21 | | 0.584128 | | 7 7 | 1 1 | 23 | | 0.584128 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.061687 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.061687 | +=============================================================================+ 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 : 43.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0193 % Double Excitation Contribution : 24.9807 % ||T1||/||T2|| : 1.7329 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 | 11 | | 0.208994 | | 3 3 | 1 1 | 13 | | 0.208994 | | 5 5 | 1 1 | 15 | | 0.689950 | | 6 6 | 1 1 | 21 | | 0.298429 | | 7 7 | 1 1 | 23 | | 0.298429 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.309833 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.309833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.173227 Printed all double excitations greater than 0.099961 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= 1.465009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.322408 35.984544 2 1.465113 39.867748 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= 1.465113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.322408 35.984544 2 1.465113 39.867748 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 -195.900860990118503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6407 % Double Excitation Contribution : 1.3593 % ||T1||/||T2|| : 8.5185 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 | 21 | | -0.699435 | | 7 7 | 1 1 | 23 | | 0.699435 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026661 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8816 % Double Excitation Contribution : 3.1184 % ||T1||/||T2|| : 5.5738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.270269 | | 5 5 | 1 1 | 15 | | -0.422054 | | 6 6 | 1 1 | 21 | | 0.584203 | | 7 7 | 1 1 | 23 | | 0.584203 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.059764 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.059764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035318 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.322408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.322393 35.984143 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 -196.043580847448339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6428 % Double Excitation Contribution : 1.3572 % ||T1||/||T2|| : 8.5253 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 | 21 | | -0.699443 | | 7 7 | 1 1 | 23 | | 0.699443 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026628 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023300 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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= 1.511010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2065233428 32.8311702379 2 1.2699889895 34.5581583345 3 1.5158248364 41.2476920190 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.159450478278586 @@ 1 2 -196.095984831574327 @@ 1 3 -195.850148984605227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6834 % Double Excitation Contribution (+/-): 0.1288 % / 0.1877 % ||T1||/||T2|| : 17.7453 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 | 21 | | 0.675157 | | 7 7 | 1 1 | 23 | | 0.675157 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014593 | +=============================================================================+ 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 : 34.5582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5778 % Double Excitation Contribution (+/-): 0.1058 % / 0.3163 % ||T1||/||T2|| : 15.3583 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 | 21 | | 0.697739 | | 7 7 | 1 1 | 23 | | -0.697739 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018953 | +=============================================================================+ 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 : 41.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0820 % Double Excitation Contribution (+/-): 0.2237 % / 0.6943 % ||T1||/||T2|| : 10.3888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.511867 | | 5 5 | 1 1 | 15 | | 0.817058 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.023948 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.023948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019163 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= 1.515825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.206526 32.831231 2 1.269991 34.558203 3 1.515834 41.247933 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 -195.850140128435896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6834 % Double Excitation Contribution (+/-): 0.1288 % / 0.1877 % ||T1||/||T2|| : 17.7453 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 | 21 | | 0.675157 | | 7 7 | 1 1 | 23 | | 0.675157 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014593 | +=============================================================================+ 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 : 34.5582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5778 % Double Excitation Contribution (+/-): 0.1058 % / 0.3163 % ||T1||/||T2|| : 15.3583 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 | 21 | | 0.697739 | | 7 7 | 1 1 | 23 | | -0.697739 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018953 | +=============================================================================+ 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 : 41.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0820 % Double Excitation Contribution (+/-): 0.2237 % / 0.6943 % ||T1||/||T2|| : 10.3888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.511868 | | 5 5 | 1 1 | 15 | | 0.817059 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.023948 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.023948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019163 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= 1.269991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.206454 32.829295 2 1.269956 34.557248 Converged root to diff. 0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.096018282101625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6842 % Double Excitation Contribution (+/-): 0.1285 % / 0.1873 % ||T1||/||T2|| : 17.7673 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 | 21 | | 0.675158 | | 7 7 | 1 1 | 23 | | 0.675158 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5788 % Double Excitation Contribution (+/-): 0.1056 % / 0.3156 % ||T1||/||T2|| : 15.3760 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 | 21 | | 0.697748 | | 7 7 | 1 1 | 23 | | -0.697748 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 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= 1.206454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.206428 32.828587 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.159545394505756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6842 % Double Excitation Contribution (+/-): 0.1285 % / 0.1873 % ||T1||/||T2|| : 17.7673 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 | 21 | | 0.675158 | | 7 7 | 1 1 | 23 | | 0.675158 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011239 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.773694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7575332544 20.6135284369 2 1.6867436870 45.8986305313 3 1.7722691524 48.2258968304 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.608440566645839 @@ 2 2 -195.679230134009089 @@ 2 3 -195.593704668596814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6135 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 | 13 | | 0.984557 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037358 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.068582 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055436 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035713 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.062541 | +=============================================================================+ 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 : 45.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5699 % Double Excitation Contribution : 2.4301 % ||T1||/||T2|| : 6.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.955755 | | 5 6 | 2 1 | 14 | | 0.210213 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033685 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.046618 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.033391 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034487 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.046797 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.034544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5223 % Double Excitation Contribution : 2.4777 % ||T1||/||T2|| : 6.2738 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 | 5 | | -0.216682 | | 5 6 | 2 1 | 14 | | 0.932814 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.057018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031481 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= 1.772269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757530 20.613427 2 1.686743 45.898608 3 1.772270 48.225914 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 -195.593704042617048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6134 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 | 13 | | 0.984557 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037358 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.068582 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055436 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035713 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.062541 | +=============================================================================+ 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 : 45.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5699 % Double Excitation Contribution : 2.4301 % ||T1||/||T2|| : 6.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.955756 | | 5 6 | 2 1 | 14 | | 0.210210 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033685 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.046618 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.033391 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034487 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.046797 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.034544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5223 % Double Excitation Contribution : 2.4777 % ||T1||/||T2|| : 6.2738 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 | 5 | | -0.216682 | | 5 6 | 2 1 | 14 | | 0.932815 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.057018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031481 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= 1.686743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757331 20.608037 2 1.686706 45.897595 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 -195.679268183908277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2980 % Double Excitation Contribution : 2.7020 % ||T1||/||T2|| : 6.0008 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 | 13 | | 0.984599 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037272 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.068450 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055299 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035662 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.062396 | +=============================================================================+ 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 : 45.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5741 % Double Excitation Contribution : 2.4259 % ||T1||/||T2|| : 6.3420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.955798 | | 5 6 | 2 1 | 14 | | 0.210147 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033675 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.046594 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.033380 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034477 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.046781 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.034535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197559 Printed all double excitations greater than 0.031151 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755696 20.563547 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.755696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755694 20.563477 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 -196.610279923193389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3655 % Double Excitation Contribution : 2.6345 % ||T1||/||T2|| : 6.0793 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 | 13 | | 0.984950 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.036567 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.067284 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.054147 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035231 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.061225 | +=============================================================================+ 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: 2717 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= 1.709491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7219242200 19.6445573197 2 1.6471201482 44.8204191926 3 1.7079019136 46.4743751644 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.644049601073959 @@ 2 2 -195.718853672834399 @@ 2 3 -195.658071907413841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2144 % Double Excitation Contribution (+/-): 0.2013 % / 0.5843 % ||T1||/||T2|| : 11.2381 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 | 13 | | 0.991999 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018367 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033971 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024143 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.1300 % / 0.5273 % ||T1||/||T2|| : 12.2932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.914570 | | 5 6 | 2 1 | 14 | | -0.333924 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016293 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016221 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.018419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2525 % Double Excitation Contribution (+/-): 0.1627 % / 0.5847 % ||T1||/||T2|| : 11.5234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.338582 | | 5 6 | 2 1 | 14 | | 0.924355 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018837 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.019516 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.018337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017291 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= 1.707902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721919 19.644421 2 1.647119 44.820389 3 1.707902 46.474382 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 -195.658071641039413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2144 % Double Excitation Contribution (+/-): 0.2013 % / 0.5843 % ||T1||/||T2|| : 11.2381 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 | 13 | | 0.991999 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018367 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033971 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024143 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.1300 % / 0.5273 % ||T1||/||T2|| : 12.2932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.914573 | | 5 6 | 2 1 | 14 | | -0.333915 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016293 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016221 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.018419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2525 % Double Excitation Contribution (+/-): 0.1627 % / 0.5847 % ||T1||/||T2|| : 11.5234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.338572 | | 5 6 | 2 1 | 14 | | 0.924358 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018837 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.019516 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.018337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017291 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= 1.647119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721781 19.640648 2 1.647100 44.819876 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 -195.718873635111436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2160 % Double Excitation Contribution (+/-): 0.2008 % / 0.5832 % ||T1||/||T2|| : 11.2491 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 | 13 | | 0.992009 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018339 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033931 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024101 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3432 % Double Excitation Contribution (+/-): 0.1299 % / 0.5269 % ||T1||/||T2|| : 12.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.914587 | | 5 6 | 2 1 | 14 | | -0.333900 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016288 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016216 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.018412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016208 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720125 19.595591 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.720125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720122 19.595503 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 -196.645852296701264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2351 % Double Excitation Contribution (+/-): 0.1959 % / 0.5690 % ||T1||/||T2|| : 11.3899 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 | 13 | | 0.992123 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.017981 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033337 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.023552 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017492 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.773694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7575332544 20.6135284369 2 1.6867436870 45.8986305313 3 1.7722691524 48.2258968304 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.608440566645839 @@ 3 2 -195.679230134009117 @@ 3 3 -195.593704668596814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6135 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 | 14 | | 0.984557 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035713 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.062541 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055436 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.068582 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037358 | +=============================================================================+ 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 : 45.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5699 % Double Excitation Contribution : 2.4301 % ||T1||/||T2|| : 6.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.955755 | | 5 7 | 2 1 | 15 | | 0.210213 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033685 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.046618 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.033391 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034544 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.046797 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.034487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5223 % Double Excitation Contribution : 2.4777 % ||T1||/||T2|| : 6.2738 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 | 6 | | -0.216682 | | 5 7 | 2 1 | 15 | | 0.932814 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.057018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031481 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= 1.772269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757530 20.613427 2 1.686743 45.898608 3 1.772270 48.225914 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 -195.593704042617048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6134 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 | 14 | | 0.984557 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035713 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.062541 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055436 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.068582 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037358 | +=============================================================================+ 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 : 45.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5699 % Double Excitation Contribution : 2.4301 % ||T1||/||T2|| : 6.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.955756 | | 5 7 | 2 1 | 15 | | 0.210210 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033685 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.046618 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.033391 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034544 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.046797 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.034487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5223 % Double Excitation Contribution : 2.4777 % ||T1||/||T2|| : 6.2738 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 | 6 | | -0.216682 | | 5 7 | 2 1 | 15 | | 0.932815 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.057018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031481 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= 1.686743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757331 20.608037 2 1.686706 45.897595 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 -195.679268183908277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2980 % Double Excitation Contribution : 2.7020 % ||T1||/||T2|| : 6.0008 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 | 14 | | 0.984599 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035662 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.062396 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055299 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.068450 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037272 | +=============================================================================+ 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 : 45.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5741 % Double Excitation Contribution : 2.4259 % ||T1||/||T2|| : 6.3420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.955798 | | 5 7 | 2 1 | 15 | | 0.210147 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033675 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.046594 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.033380 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034535 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.046781 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.034477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197559 Printed all double excitations greater than 0.031151 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755696 20.563547 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.755696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755694 20.563477 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 -196.610279923193389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3655 % Double Excitation Contribution : 2.6345 % ||T1||/||T2|| : 6.0793 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 | 14 | | 0.984950 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035231 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.061225 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.054147 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.067284 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.036567 | +=============================================================================+ 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: 2717 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= 1.709491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7219242200 19.6445573197 2 1.6471201482 44.8204191926 3 1.7079019136 46.4743751644 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.644049601073931 @@ 3 2 -195.718853672834427 @@ 3 3 -195.658071907413841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2144 % Double Excitation Contribution (+/-): 0.2013 % / 0.5843 % ||T1||/||T2|| : 11.2381 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 | 14 | | 0.991999 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027822 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033971 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018367 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.1300 % / 0.5273 % ||T1||/||T2|| : 12.2932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.914570 | | 5 7 | 2 1 | 15 | | -0.333924 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016293 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.018419 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2525 % Double Excitation Contribution (+/-): 0.1627 % / 0.5847 % ||T1||/||T2|| : 11.5234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.338582 | | 5 7 | 2 1 | 15 | | 0.924355 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018837 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.018337 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.019516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017291 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= 1.707902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721919 19.644421 2 1.647119 44.820389 3 1.707902 46.474382 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 -195.658071641039413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2144 % Double Excitation Contribution (+/-): 0.2013 % / 0.5843 % ||T1||/||T2|| : 11.2381 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 | 14 | | 0.991999 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027822 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033971 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018367 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.1300 % / 0.5273 % ||T1||/||T2|| : 12.2932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.914573 | | 5 7 | 2 1 | 15 | | -0.333915 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016293 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.018419 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2525 % Double Excitation Contribution (+/-): 0.1627 % / 0.5847 % ||T1||/||T2|| : 11.5234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.338572 | | 5 7 | 2 1 | 15 | | 0.924358 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018837 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.018337 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.019516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017291 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= 1.647119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721781 19.640648 2 1.647100 44.819876 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 -195.718873635111464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2160 % Double Excitation Contribution (+/-): 0.2008 % / 0.5832 % ||T1||/||T2|| : 11.2491 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 | 14 | | 0.992009 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027783 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033931 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018339 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3432 % Double Excitation Contribution (+/-): 0.1299 % / 0.5269 % ||T1||/||T2|| : 12.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.914587 | | 5 7 | 2 1 | 15 | | -0.333900 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016288 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.018412 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016208 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720125 19.595591 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.720125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720122 19.595503 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 -196.645852296701264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2351 % Double Excitation Contribution (+/-): 0.1959 % / 0.5690 % ||T1||/||T2|| : 11.3899 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 | 14 | | 0.992123 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027240 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033337 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.017981 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.023552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017492 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.820104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3099048474 35.6443240810 2 1.3224561869 35.9858634013 3 1.6101230017 43.8136756256 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.056068973635860 @@ 4 2 -196.043517634177306 @@ 4 3 -195.755850819294722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5439 % Double Excitation Contribution : 1.4561 % ||T1||/||T2|| : 8.2265 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 | 10 | | -0.697630 | | 7 6 | 1 1 | 8 | | 0.697630 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010538 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.007004 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005500 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005154 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009811 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005229 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009811 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005393 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005393 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006912 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006912 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010538 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005229 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009811 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009811 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011287 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011629 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011629 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.007004 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005500 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005154 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005393 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005393 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006912 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006912 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011629 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011287 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011629 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007260 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007260 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008227 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007260 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007260 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008227 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008227 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008227 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006120 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005977 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005977 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.005983 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006120 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.005983 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007636 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023304 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014155 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023304 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006120 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010427 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013886 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007860 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004862 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007636 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011430 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005977 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007636 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006120 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007860 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004862 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011430 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005977 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007636 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023304 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010427 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014155 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023304 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013886 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007910 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006044 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006044 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005749 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007960 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007960 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007910 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005512 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006044 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007960 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005749 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006044 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007960 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005512 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008606 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008606 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008606 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008606 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013139 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006476 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012528 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.012009 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013692 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009766 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008589 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014336 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014046 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014267 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014046 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014336 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006476 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014267 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009766 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008589 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014336 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012528 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.012009 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013692 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013139 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014336 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007433 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005359 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008500 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011735 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006982 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006818 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011070 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007433 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005359 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009677 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011070 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006818 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011735 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006982 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008500 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009677 | +=============================================================================+ 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 : 35.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4079 % Double Excitation Contribution : 1.5921 % ||T1||/||T2|| : 7.8620 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 | 10 | | 0.698607 | | 7 6 | 1 1 | 8 | | 0.698607 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030637 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0125 % Double Excitation Contribution : 99.9875 % ||T1||/||T2|| : 0.0112 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 | 5 | | -0.002543 | | 3 2 | 1 1 | 3 | | -0.002543 | | 6 7 | 1 1 | 10 | | 0.007412 | | 7 6 | 1 1 | 8 | | 0.007412 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.951081 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.233311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.002240 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 Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.610123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.309871 35.643417 2 1.322426 35.985034 3 1.621435 44.121484 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= 1.621435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.309874 35.643486 2 1.322428 35.985099 3 1.620861 44.105865 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= 1.620861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.309874 35.643482 2 1.322428 35.985096 3 1.620890 44.106660 Converged root to diff. -0.000029 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.745083831255243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5470 % Double Excitation Contribution : 1.4530 % ||T1||/||T2|| : 8.2356 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 | 10 | | -0.697645 | | 7 6 | 1 1 | 8 | | 0.697645 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010536 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006976 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005496 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005153 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009808 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005219 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009808 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005389 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005389 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006911 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006911 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010536 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005219 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009808 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009808 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011266 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011626 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011626 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006976 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005496 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005153 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005389 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005389 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006911 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006911 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011626 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011266 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011626 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007255 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007255 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008225 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007255 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007255 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008225 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008225 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008225 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006117 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005974 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005974 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.005995 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006117 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.005995 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007633 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023259 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014143 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023259 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006117 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010417 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013858 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007853 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004864 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007633 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011414 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005974 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007633 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006117 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007853 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004864 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011414 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005974 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007633 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023259 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010417 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014143 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023259 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013858 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007907 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006042 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006042 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005744 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007955 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007955 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007907 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005510 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006042 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007955 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005744 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006042 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007955 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005510 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008599 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008599 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008599 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008599 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013125 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006470 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012507 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.012006 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013683 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009763 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008589 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014319 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014027 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014264 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014027 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014319 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006470 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014264 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009763 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008589 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014319 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012507 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.012006 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013683 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013125 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014319 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007428 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005358 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008459 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011728 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006939 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006788 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011056 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007428 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005358 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009672 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011056 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006788 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011728 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006939 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008459 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.004822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4125 % Double Excitation Contribution : 1.5875 % ||T1||/||T2|| : 7.8735 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 | 10 | | 0.698625 | | 7 6 | 1 1 | 8 | | 0.698625 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030585 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0135 % Double Excitation Contribution : 99.9865 % ||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 | 5 | | -0.002650 | | 3 2 | 1 1 | 3 | | -0.002650 | | 6 7 | 1 1 | 10 | | 0.007701 | | 7 6 | 1 1 | 8 | | 0.007701 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.950156 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.235187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.002327 Printed all double excitations greater than 0.199986 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= 1.322428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.309835 35.642418 2 1.322393 35.984152 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 -196.043580515607800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5511 % Double Excitation Contribution : 1.4489 % ||T1||/||T2|| : 8.2472 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 | 10 | | -0.697661 | | 7 6 | 1 1 | 8 | | 0.697661 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010531 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006948 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005490 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005152 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009804 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005208 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009804 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005385 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005385 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006910 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006910 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010531 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005208 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009804 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009804 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011241 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011622 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011622 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006948 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005490 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005152 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005385 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005385 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006910 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006910 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011622 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011241 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011622 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007248 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007248 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008224 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007248 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007248 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008224 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008224 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008224 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006113 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005970 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005970 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006010 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006113 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006010 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007629 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023204 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014129 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023204 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006113 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010409 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013824 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007846 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004866 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007629 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011394 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005970 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007629 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006113 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007846 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004866 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011394 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005970 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007629 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023204 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010409 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014129 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023204 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013824 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007903 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006039 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006039 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005737 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007950 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007950 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007903 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005508 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006039 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007950 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005737 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006039 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007950 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005508 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008589 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008589 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008589 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008589 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013106 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006461 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012481 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011998 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013671 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009756 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008586 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014300 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014002 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014255 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014002 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014300 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006461 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014255 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009756 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008586 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014300 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012481 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011998 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013671 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013106 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014300 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007421 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005357 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008404 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011720 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006883 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006749 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011036 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007421 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005357 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009667 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011036 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006749 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011720 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006883 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008404 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009667 | +=============================================================================+ 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 : 35.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4181 % Double Excitation Contribution : 1.5819 % ||T1||/||T2|| : 7.8878 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 | 10 | | 0.698646 | | 7 6 | 1 1 | 8 | | 0.698646 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030517 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025154 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.309835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.309832 35.642352 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 -196.056141447430974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5511 % Double Excitation Contribution : 1.4489 % ||T1||/||T2|| : 8.2472 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 | 10 | | -0.697661 | | 7 6 | 1 1 | 8 | | 0.697661 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010531 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006948 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005490 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005152 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009804 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005208 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009804 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005385 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005385 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006910 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006910 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010531 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005208 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009804 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009804 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011241 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011622 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011622 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006948 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005490 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005152 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005385 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005385 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006910 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006910 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011622 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011241 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011622 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007248 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007248 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008224 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007248 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007248 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008224 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008224 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008224 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006113 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005970 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005970 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006010 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006113 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006010 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007629 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023204 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014129 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023204 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006113 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010409 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013824 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007846 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004866 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007629 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011394 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005970 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007629 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006113 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007846 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004866 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011394 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005970 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007629 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023204 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010409 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014129 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023204 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013824 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007903 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006039 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006039 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005737 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007950 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007950 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007903 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005508 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006039 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007950 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005737 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006039 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007950 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005508 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008589 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008589 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008589 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008589 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013106 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006461 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012481 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011998 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013671 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009756 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008586 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014300 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014002 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014255 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014002 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014300 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006461 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014255 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009756 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008586 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014300 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012481 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011998 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013671 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013106 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014300 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007421 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005357 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008404 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011720 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006883 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006749 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011036 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007421 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005357 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009667 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011036 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006749 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011720 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006883 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008404 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009667 | +=============================================================================+ 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: 2533 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= 1.838761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2700470399 34.5597379672 2 1.3100643645 35.6486647627 3 1.5550137549 42.3140767359 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.095926781141685 @@ 4 2 -196.055909456513604 @@ 4 3 -195.810960066148169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5762 % Double Excitation Contribution (+/-): 0.1063 % / 0.3175 % ||T1||/||T2|| : 15.3293 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 | 10 | | 0.697740 | | 7 6 | 1 1 | 8 | | 0.697740 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005132 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002833 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005332 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002913 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004910 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002641 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005190 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002924 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004615 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002706 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003151 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003507 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005132 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002641 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005190 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002924 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004615 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002913 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004910 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004964 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004435 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002856 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003802 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002623 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005768 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002833 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005332 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002706 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003507 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003151 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002623 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005768 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004964 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004435 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002856 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003802 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003599 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003599 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004098 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003531 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004098 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005465 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005110 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005465 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005110 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012185 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006955 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006191 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006824 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003048 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008589 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004673 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007214 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004076 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003757 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.003001 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005925 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002982 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003806 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003048 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004076 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003757 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003001 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005925 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002982 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003806 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006824 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008589 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004673 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006955 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012185 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006191 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007214 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003874 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002990 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002616 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003982 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003874 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002811 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002990 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003982 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002616 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002811 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004245 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003444 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004245 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006543 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003201 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005560 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005755 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007111 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006750 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002879 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004724 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004226 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004736 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007864 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007355 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007864 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007088 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003201 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007355 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002879 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004724 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004226 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007088 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005560 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005755 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007111 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006750 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006543 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004736 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003485 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003663 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003802 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005497 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005469 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004345 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004829 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003485 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004004 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004829 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004345 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005497 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005469 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003663 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004004 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003802 | +=============================================================================+ 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 : 35.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4968 % Double Excitation Contribution (+/-): 0.1188 % / 0.3844 % ||T1||/||T2|| : 14.0612 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 | 10 | | 0.701060 | | 7 6 | 1 1 | 8 | | -0.701060 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015936 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0673 % Double Excitation Contribution (+/-): 0.1896 % / 99.7430 % ||T1||/||T2|| : 0.0260 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 | 10 | | 0.017601 | | 7 6 | 1 1 | 8 | | -0.017601 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.951607 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.231303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.005190 Printed all double excitations greater than 0.199933 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= 1.555014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.269994 34.558302 2 1.310007 35.647107 3 1.570982 42.748608 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= 1.570982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270000 34.558455 2 1.310013 35.647278 3 1.570154 42.726076 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= 1.570154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270000 34.558447 2 1.310013 35.647269 3 1.570198 42.727249 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 -195.795776278470470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5776 % Double Excitation Contribution (+/-): 0.1059 % / 0.3165 % ||T1||/||T2|| : 15.3542 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 | 10 | | 0.697746 | | 7 6 | 1 1 | 8 | | 0.697746 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005130 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002831 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005322 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002601 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002912 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004907 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002637 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005181 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002922 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004612 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002704 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003150 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003506 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005130 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002637 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005181 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002922 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004612 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002912 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004907 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004942 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004428 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002853 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003800 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002622 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005766 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002831 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005322 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002601 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002704 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003506 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003150 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002622 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005766 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004942 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004428 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002853 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003800 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003596 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003596 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004096 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003529 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004096 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005445 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005105 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005445 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005105 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012150 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006945 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006188 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006809 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003047 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008554 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004666 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007196 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004072 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003751 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002995 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005916 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002980 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003804 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003047 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004072 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003751 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002995 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005916 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002980 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003804 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006809 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008554 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004666 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006945 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012150 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006188 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007196 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003872 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002988 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002614 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003979 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003872 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002810 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002988 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003979 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002614 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002810 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004241 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003442 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004241 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006534 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003197 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005544 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005750 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007104 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006745 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002876 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004720 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004225 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004727 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007844 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007350 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007844 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007078 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003197 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007350 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002876 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004720 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004225 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007078 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005544 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005750 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007104 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006745 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006534 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004727 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003482 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003637 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003802 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005494 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005440 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004324 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004822 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003482 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004004 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004822 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004324 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005494 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005440 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003637 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004004 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -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 : 35.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4989 % Double Excitation Contribution (+/-): 0.1183 % / 0.3828 % ||T1||/||T2|| : 14.0912 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 | 10 | | 0.701069 | | 7 6 | 1 1 | 8 | | -0.701069 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015900 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0745 % Double Excitation Contribution (+/-): 0.1938 % / 99.7317 % ||T1||/||T2|| : 0.0273 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 | 10 | | 0.018522 | | 7 6 | 1 1 | 8 | | -0.018522 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.950306 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.233802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.005459 Printed all double excitations greater than 0.199925 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= 1.310013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.269960 34.557378 2 1.309968 35.646042 Converged root to diff. 0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.056005846746530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5786 % Double Excitation Contribution (+/-): 0.1056 % / 0.3158 % ||T1||/||T2|| : 15.3723 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 | 10 | | 0.697753 | | 7 6 | 1 1 | 8 | | 0.697753 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005127 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002830 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005311 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002600 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002910 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004904 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002633 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005172 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002920 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004609 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002702 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003148 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003505 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005127 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002633 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005172 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002920 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004609 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002910 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004904 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004931 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004424 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002852 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003799 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002621 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005764 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002830 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005311 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002600 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002702 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003505 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003148 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002621 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005764 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004931 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004424 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002852 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003799 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003593 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003593 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004095 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003527 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004095 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005434 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005099 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005434 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005099 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012132 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006940 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006183 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006798 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003045 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008533 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004661 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007185 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004069 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003745 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002991 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005909 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002979 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003803 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003045 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004069 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003745 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002991 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005909 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002979 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003803 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006798 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008533 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004661 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006940 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012132 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006183 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007185 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003870 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002987 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002612 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003977 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003870 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002809 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002987 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003977 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002612 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002809 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004237 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003439 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004237 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006526 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003192 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005536 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005744 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007096 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006739 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002873 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004716 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004223 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004718 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007834 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007344 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007834 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007068 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003192 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007344 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002873 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004716 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004223 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007068 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005536 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005744 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007096 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006739 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006526 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004718 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003477 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003621 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003798 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005488 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005423 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004313 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004814 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003477 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003999 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004814 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004313 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005488 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005423 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003621 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003999 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003798 | +=============================================================================+ 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 : 35.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5005 % Double Excitation Contribution (+/-): 0.1179 % / 0.3815 % ||T1||/||T2|| : 14.1144 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 | 10 | | 0.701074 | | 7 6 | 1 1 | 8 | | -0.701074 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015865 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014135 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.269960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.269948 34.557040 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.096025921554713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5786 % Double Excitation Contribution (+/-): 0.1056 % / 0.3158 % ||T1||/||T2|| : 15.3723 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 | 10 | | 0.697753 | | 7 6 | 1 1 | 8 | | 0.697753 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005127 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002830 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005311 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002600 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002910 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004904 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002633 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005172 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002920 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004609 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002702 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003148 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003505 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005127 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002633 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005172 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002920 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004609 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002910 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004904 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004931 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004424 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002852 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003799 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002621 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005764 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002830 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005311 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002600 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002702 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003505 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003148 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002621 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005764 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004931 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004424 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002852 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003799 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003593 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003593 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004095 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003527 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004095 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005434 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005099 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005434 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005099 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012132 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006940 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006183 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006798 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003045 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008533 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004661 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007185 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004069 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003745 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002991 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005909 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002979 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003803 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003045 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004069 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003745 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002991 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005909 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002979 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003803 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006798 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008533 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004661 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006940 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012132 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006183 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007185 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003870 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002987 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002612 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003977 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003870 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002809 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002987 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003977 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002612 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002809 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004237 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003439 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004237 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006526 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003192 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005536 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005744 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007096 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006739 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002873 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004716 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004223 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004718 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007834 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007344 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007834 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007068 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003192 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007344 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002873 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004716 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004223 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007068 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005536 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005744 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007096 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006739 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006526 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004718 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003477 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003621 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003798 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005488 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005423 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004313 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004814 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003477 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003999 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004814 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004313 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005488 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005423 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003621 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003999 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.002597 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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= 1.454794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9642137937 26.2375920005 2 1.0453882085 28.4464601902 3 1.4616187700 39.7726699185 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.401760027347137 @@ 5 2 -196.320585612526486 @@ 5 3 -195.904355051049208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3782 % Double Excitation Contribution : 1.6218 % ||T1||/||T2|| : 7.7885 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 | 22 | | -0.700600 | | 3 7 | 1 1 | 24 | | 0.700600 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035471 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027680 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035471 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2491 % Double Excitation Contribution : 1.7509 % ||T1||/||T2|| : 7.4908 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 | 22 | | 0.696195 | | 3 7 | 1 1 | 24 | | 0.696195 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.035617 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8312 % Double Excitation Contribution : 3.1688 % ||T1||/||T2|| : 5.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.968572 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049676 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.045774 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.047916 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.053281 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.053281 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045639 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.037765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035602 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= 1.461619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964217 26.237666 2 1.045390 28.446507 3 1.461634 39.773084 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 -195.904339817893401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3782 % Double Excitation Contribution : 1.6218 % ||T1||/||T2|| : 7.7885 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 | 22 | | -0.700600 | | 3 7 | 1 1 | 24 | | 0.700600 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035471 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027680 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035471 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2491 % Double Excitation Contribution : 1.7509 % ||T1||/||T2|| : 7.4908 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 | 22 | | 0.696196 | | 3 7 | 1 1 | 24 | | 0.696196 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.035617 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8312 % Double Excitation Contribution : 3.1688 % ||T1||/||T2|| : 5.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.968572 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049676 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.045774 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.047916 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.053281 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.053281 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045639 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.037765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035602 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= 1.045390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964098 26.234451 2 1.045330 28.444888 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 -196.320643372047925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3856 % Double Excitation Contribution : 1.6144 % ||T1||/||T2|| : 7.8065 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 | 22 | | -0.700627 | | 3 7 | 1 1 | 24 | | 0.700627 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035389 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027636 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035389 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2566 % Double Excitation Contribution : 1.7434 % ||T1||/||T2|| : 7.5074 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 | 22 | | 0.696214 | | 3 7 | 1 1 | 24 | | 0.696214 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.035522 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026407 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964081 26.233976 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 -196.401892916217236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3868 % Double Excitation Contribution : 1.6132 % ||T1||/||T2|| : 7.8094 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 | 22 | | -0.700632 | | 3 7 | 1 1 | 24 | | 0.700632 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035380 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027630 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035380 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025403 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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= 1.394677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8857011615 24.1011546017 2 0.9314734315 25.3466814268 3 1.4009806324 38.1226222590 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.480272659496933 @@ 5 2 -196.434500389498623 @@ 5 3 -195.964993188631126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5895 % Double Excitation Contribution (+/-): 0.1120 % / 0.2985 % ||T1||/||T2|| : 15.5766 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 | 22 | | 0.699740 | | 3 7 | 1 1 | 24 | | 0.699740 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016109 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012813 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 : 99.5309 % Double Excitation Contribution (+/-): 0.1133 % / 0.3558 % ||T1||/||T2|| : 14.5667 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 | 22 | | 0.703733 | | 3 7 | 1 1 | 24 | | -0.703733 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016629 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1167 % Double Excitation Contribution (+/-): 0.2731 % / 0.6102 % ||T1||/||T2|| : 10.5932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.221522 | | 5 1 | 1 2 | 7 | | 0.960393 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.019452 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.023626 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.026610 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.023626 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.026610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018796 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= 1.400981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885705 24.101264 2 0.931477 25.346778 3 1.400996 38.123035 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 -195.964978022024951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5895 % Double Excitation Contribution (+/-): 0.1120 % / 0.2985 % ||T1||/||T2|| : 15.5766 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 | 22 | | 0.699740 | | 3 7 | 1 1 | 24 | | 0.699740 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016109 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5309 % Double Excitation Contribution (+/-): 0.1133 % / 0.3558 % ||T1||/||T2|| : 14.5667 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 | 22 | | 0.703733 | | 3 7 | 1 1 | 24 | | -0.703733 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016629 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1167 % Double Excitation Contribution (+/-): 0.2731 % / 0.6102 % ||T1||/||T2|| : 10.5932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.221522 | | 5 1 | 1 2 | 7 | | 0.960393 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.019452 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.023626 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.026610 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.023626 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.026610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018796 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= 0.931477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885519 24.096205 2 0.931333 25.342861 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= 0.931333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885519 24.096203 2 0.931333 25.342859 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 -196.434640862601526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5916 % Double Excitation Contribution (+/-): 0.1115 % / 0.2969 % ||T1||/||T2|| : 15.6168 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 | 22 | | 0.699750 | | 3 7 | 1 1 | 24 | | 0.699750 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016038 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5333 % Double Excitation Contribution (+/-): 0.1127 % / 0.3540 % ||T1||/||T2|| : 14.6033 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 | 22 | | 0.703744 | | 3 7 | 1 1 | 24 | | -0.703744 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016552 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013664 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.885519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885496 24.095562 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 -196.480478171958026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5916 % Double Excitation Contribution (+/-): 0.1115 % / 0.2969 % ||T1||/||T2|| : 15.6168 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 | 22 | | 0.699750 | | 3 7 | 1 1 | 24 | | 0.699750 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016038 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012781 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.661876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9474465371 25.7813317382 2 1.2793118845 34.8118472141 3 1.6552130068 45.0406370784 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.418527283975067 @@ 6 2 -196.086661936508875 @@ 6 3 -195.710760814194288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5791 % Double Excitation Contribution : 2.4209 % ||T1||/||T2|| : 6.3488 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 | 14 | | 0.982648 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031897 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.032199 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034819 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032870 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063774 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045794 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8714 % Double Excitation Contribution : 2.1286 % ||T1||/||T2|| : 6.7809 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 | 15 | | 0.981092 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.030304 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043472 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.029680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9825 % Double Excitation Contribution : 28.0175 % ||T1||/||T2|| : 1.6029 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 | 5 | | 0.839482 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.403389 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.181765 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.201649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.169685 Printed all double excitations greater than 0.105863 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= 1.655213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947439 25.781126 2 1.279308 34.811755 3 1.655254 45.041746 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 -195.710720055081879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5792 % Double Excitation Contribution : 2.4208 % ||T1||/||T2|| : 6.3489 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 | 14 | | 0.982649 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031897 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.032190 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034819 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032870 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063774 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045795 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8715 % Double Excitation Contribution : 2.1285 % ||T1||/||T2|| : 6.7809 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 | 15 | | 0.981092 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.030304 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043471 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.029680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0524 % Double Excitation Contribution : 27.9476 % ||T1||/||T2|| : 1.6057 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 | 5 | | 0.839896 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.402815 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.181512 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.201293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.169767 Printed all double excitations greater than 0.105731 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= 1.279308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947091 25.771659 2 1.279181 34.808299 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= 1.279181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947091 25.771656 2 1.279181 34.808297 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 -196.086792396666169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6003 % Double Excitation Contribution : 2.3997 % ||T1||/||T2|| : 6.3774 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 | 14 | | 0.982760 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031771 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.031723 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034610 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032678 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063497 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045518 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8844 % Double Excitation Contribution : 2.1156 % ||T1||/||T2|| : 6.8020 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 | 15 | | 0.981163 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.030219 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043284 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.029535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029090 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946835 25.764680 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.946835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946834 25.764675 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 -196.419139422363457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6159 % Double Excitation Contribution : 2.3841 % ||T1||/||T2|| : 6.3988 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 | 14 | | 0.982843 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031680 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.031383 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034461 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032537 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063288 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045318 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030881 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.644016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9391342436 25.5551427263 2 1.2258038271 33.3558189065 3 1.6401165097 44.6298404952 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.426839577469138 @@ 6 2 -196.140169993886161 @@ 6 3 -195.725857311307976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.1307 % / 0.4914 % ||T1||/||T2|| : 12.6392 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 | 14 | | 0.992645 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018222 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.027136 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016777 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023513 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3521 % Double Excitation Contribution (+/-): 0.1740 % / 0.4740 % ||T1||/||T2|| : 12.3828 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 | 15 | | 0.979107 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1519 % Double Excitation Contribution (+/-): 0.3170 % / 7.5311 % ||T1||/||T2|| : 3.4267 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 | 5 | | 0.943945 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.207429 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.100868 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.100082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056029 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= 1.640117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.939128 25.554981 2 1.225801 33.355737 3 1.640111 44.629690 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.725862857401268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.1307 % / 0.4914 % ||T1||/||T2|| : 12.6392 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 | 14 | | 0.992645 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018222 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.027136 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016777 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023513 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3521 % Double Excitation Contribution (+/-): 0.1740 % / 0.4740 % ||T1||/||T2|| : 12.3828 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 | 15 | | 0.979107 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1519 % Double Excitation Contribution (+/-): 0.3170 % / 7.5311 % ||T1||/||T2|| : 3.4267 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 | 5 | | 0.943946 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.207429 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.100868 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.100082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056029 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= 1.225801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938716 25.543759 2 1.225654 33.351729 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= 1.225654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938716 25.543754 2 1.225653 33.351726 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 -196.140320400987633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3834 % Double Excitation Contribution (+/-): 0.1297 % / 0.4870 % ||T1||/||T2|| : 12.6954 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 | 14 | | 0.992675 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018091 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.026976 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016634 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023366 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3575 % Double Excitation Contribution (+/-): 0.1725 % / 0.4700 % ||T1||/||T2|| : 12.4351 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 | 15 | | 0.979134 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016032 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.938716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938478 25.537298 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.938478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938478 25.537291 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 -196.427495628951618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3866 % Double Excitation Contribution (+/-): 0.1291 % / 0.4843 % ||T1||/||T2|| : 12.7292 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 | 14 | | 0.992693 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018015 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.026886 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016558 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023286 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015664 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.661876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9474465371 25.7813317382 2 1.2793118845 34.8118472141 3 1.6552130068 45.0406370784 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.418527283975038 @@ 7 2 -196.086661936508847 @@ 7 3 -195.710760814194288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5791 % Double Excitation Contribution : 2.4209 % ||T1||/||T2|| : 6.3488 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 | 15 | | 0.982648 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034819 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.032199 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031897 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033367 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032870 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045794 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8714 % Double Excitation Contribution : 2.1286 % ||T1||/||T2|| : 6.7809 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 | 16 | | 0.981092 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.030304 | | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.029680 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9825 % Double Excitation Contribution : 28.0175 % ||T1||/||T2|| : 1.6029 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 | 6 | | 0.839482 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.403389 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.181765 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.201649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.169685 Printed all double excitations greater than 0.105863 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= 1.655213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947439 25.781126 2 1.279308 34.811755 3 1.655254 45.041746 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 -195.710720055081879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5792 % Double Excitation Contribution : 2.4208 % ||T1||/||T2|| : 6.3489 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 | 15 | | 0.982649 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034819 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.032190 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031897 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033367 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032870 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045795 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8715 % Double Excitation Contribution : 2.1285 % ||T1||/||T2|| : 6.7809 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 | 16 | | 0.981092 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.030304 | | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.029680 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0524 % Double Excitation Contribution : 27.9476 % ||T1||/||T2|| : 1.6057 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 | 6 | | 0.839896 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.402815 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.181512 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.201293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.169767 Printed all double excitations greater than 0.105731 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= 1.279308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947091 25.771659 2 1.279181 34.808299 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= 1.279181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947091 25.771656 2 1.279181 34.808297 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 -196.086792396666169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6003 % Double Excitation Contribution : 2.3997 % ||T1||/||T2|| : 6.3774 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 | 15 | | 0.982760 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034610 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.031723 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031771 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033250 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032678 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045518 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8844 % Double Excitation Contribution : 2.1156 % ||T1||/||T2|| : 6.8020 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 | 16 | | 0.981163 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.030219 | | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.029535 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029090 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946835 25.764680 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.946835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946834 25.764675 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 -196.419139422363429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6159 % Double Excitation Contribution : 2.3841 % ||T1||/||T2|| : 6.3988 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 | 15 | | 0.982843 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034461 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.031383 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031680 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033158 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032537 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045318 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030881 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.644016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9391342436 25.5551427263 2 1.2258038271 33.3558189065 3 1.6401165097 44.6298404952 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.426839577469138 @@ 7 2 -196.140169993886161 @@ 7 3 -195.725857311307976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.1307 % / 0.4914 % ||T1||/||T2|| : 12.6392 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 | 15 | | 0.992645 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016777 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017487 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018222 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023513 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.027136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3521 % Double Excitation Contribution (+/-): 0.1740 % / 0.4740 % ||T1||/||T2|| : 12.3828 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 | 16 | | 0.979107 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1519 % Double Excitation Contribution (+/-): 0.3170 % / 7.5311 % ||T1||/||T2|| : 3.4267 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 | 6 | | 0.943945 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.207429 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.100868 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.100082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056029 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= 1.640117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.939128 25.554981 2 1.225801 33.355737 3 1.640111 44.629690 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.725862857401268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.1307 % / 0.4914 % ||T1||/||T2|| : 12.6392 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 | 15 | | 0.992645 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016777 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017487 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018222 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023513 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.027136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3521 % Double Excitation Contribution (+/-): 0.1740 % / 0.4740 % ||T1||/||T2|| : 12.3828 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 | 16 | | 0.979107 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1519 % Double Excitation Contribution (+/-): 0.3170 % / 7.5311 % ||T1||/||T2|| : 3.4267 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 | 6 | | 0.943946 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.207429 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.100868 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.100082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056029 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= 1.225801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938716 25.543759 2 1.225654 33.351729 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= 1.225654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938716 25.543754 2 1.225653 33.351726 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 -196.140320400987633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3834 % Double Excitation Contribution (+/-): 0.1297 % / 0.4870 % ||T1||/||T2|| : 12.6954 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 | 15 | | 0.992675 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016634 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017420 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018091 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023366 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.026976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3575 % Double Excitation Contribution (+/-): 0.1725 % / 0.4700 % ||T1||/||T2|| : 12.4351 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 | 16 | | 0.979134 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016032 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.938716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938478 25.537298 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.938478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.938478 25.537291 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 -196.427495628951618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3866 % Double Excitation Contribution (+/-): 0.1291 % / 0.4843 % ||T1||/||T2|| : 12.7292 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 | 15 | | 0.992693 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016558 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017383 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018015 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023286 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.026886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015664 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.907245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9643790501 26.2420888567 2 0.9648105954 26.2538318024 3 1.7039807288 46.3676742969 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.401594770916091 @@ 8 2 -196.401163225591290 @@ 8 3 -195.661993092261213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3688 % Double Excitation Contribution : 1.6312 % ||T1||/||T2|| : 7.7656 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 | 10 | | 0.700565 | | 3 6 | 1 1 | 8 | | 0.700564 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030719 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.025544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4174 % Double Excitation Contribution : 1.5826 % ||T1||/||T2|| : 7.8859 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 | 10 | | 0.700541 | | 3 6 | 1 1 | 8 | | -0.700540 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.030448 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0403 % Double Excitation Contribution : 99.9597 % ||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 | 10 | | -0.013868 | | 3 6 | 1 1 | 8 | | 0.013868 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.702616 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.702616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.004013 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= 1.703981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964299 26.239916 2 0.964730 26.251647 3 1.714163 46.644753 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= 1.714163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964304 26.240042 2 0.964735 26.251776 3 1.713681 46.631638 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= 1.713681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964304 26.240036 2 0.964735 26.251770 3 1.713704 46.632260 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 -195.652269757096661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3733 % Double Excitation Contribution : 1.6267 % ||T1||/||T2|| : 7.7766 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 | 10 | | 0.700581 | | 3 6 | 1 1 | 8 | | 0.700581 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030650 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4213 % Double Excitation Contribution : 1.5787 % ||T1||/||T2|| : 7.8959 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 | 10 | | 0.700556 | | 3 6 | 1 1 | 8 | | -0.700556 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.030392 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0401 % Double Excitation Contribution : 99.9599 % ||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 | 10 | | -0.013804 | | 3 6 | 1 1 | 8 | | 0.013804 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.702489 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.702489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.004003 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= 0.964735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964080 26.233940 2 0.964509 26.245616 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= 0.964509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964080 26.233938 2 0.964509 26.245614 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 -196.401465227479548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3869 % Double Excitation Contribution : 1.6131 % ||T1||/||T2|| : 7.8098 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 | 10 | | 0.700632 | | 3 6 | 1 1 | 8 | | 0.700632 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030463 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution : 1.5665 % ||T1||/||T2|| : 7.9270 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 | 10 | | 0.700602 | | 3 6 | 1 1 | 8 | | -0.700602 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.030200 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964079 26.233935 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 -196.401894425969488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3869 % Double Excitation Contribution : 1.6131 % ||T1||/||T2|| : 7.8098 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 | 10 | | 0.700632 | | 3 6 | 1 1 | 8 | | 0.700632 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030463 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025402 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.890952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9316726152 25.3521014898 2 0.9668919575 26.3104685437 3 1.7103513894 46.5410287904 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.434301205843553 @@ 8 2 -196.399081863581529 @@ 8 3 -195.655622431652205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5279 % Double Excitation Contribution (+/-): 0.1140 % / 0.3580 % ||T1||/||T2|| : 14.5204 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 | 10 | | 0.703720 | | 3 6 | 1 1 | 8 | | 0.703720 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014734 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.013741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4754 % Double Excitation Contribution (+/-): 0.1310 % / 0.3936 % ||T1||/||T2|| : 13.7707 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 | 10 | | 0.704296 | | 3 6 | 1 1 | 8 | | -0.704296 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014973 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0154 % Double Excitation Contribution (+/-): 0.0663 % / 99.9183 % ||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 | 10 | | 0.008123 | | 3 6 | 1 1 | 8 | | 0.008123 | | 6 3 | 1 1 | 5 | | -0.003263 | | 7 2 | 1 1 | 3 | | -0.003263 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.701616 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.701616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.002484 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= 1.710351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931594 25.349967 2 0.966818 26.308463 3 1.718157 46.753422 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= 1.718157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931599 25.350106 2 0.966824 26.308608 3 1.717835 46.744675 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= 1.717835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931599 25.350100 2 0.966823 26.308602 3 1.717849 46.745036 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 -195.648125310023460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5290 % Double Excitation Contribution (+/-): 0.1138 % / 0.3572 % ||T1||/||T2|| : 14.5368 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 | 10 | | 0.703725 | | 3 6 | 1 1 | 8 | | 0.703725 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014716 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4768 % Double Excitation Contribution (+/-): 0.1306 % / 0.3926 % ||T1||/||T2|| : 13.7888 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 | 10 | | 0.704302 | | 3 6 | 1 1 | 8 | | -0.704302 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014948 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0154 % Double Excitation Contribution (+/-): 0.0672 % / 99.9174 % ||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 | 10 | | 0.008086 | | 3 6 | 1 1 | 8 | | 0.008086 | | 6 3 | 1 1 | 5 | | -0.003365 | | 7 2 | 1 1 | 3 | | -0.003365 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.701503 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.701503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.002485 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= 0.966823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931342 25.343103 2 0.966572 26.301753 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= 0.966572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931342 25.343100 2 0.966572 26.301749 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 -196.399402282880658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5331 % Double Excitation Contribution (+/-): 0.1128 % / 0.3542 % ||T1||/||T2|| : 14.6005 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 | 10 | | 0.703743 | | 3 6 | 1 1 | 8 | | 0.703743 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014617 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4822 % Double Excitation Contribution (+/-): 0.1291 % / 0.3887 % ||T1||/||T2|| : 13.8603 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 | 10 | | 0.704323 | | 3 6 | 1 1 | 8 | | -0.704323 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014837 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014392 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.931342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931326 25.342657 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 -196.434648289517668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5331 % Double Excitation Contribution (+/-): 0.1128 % / 0.3542 % ||T1||/||T2|| : 14.6005 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 | 10 | | 0.703743 | | 3 6 | 1 1 | 8 | | 0.703743 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014617 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013666 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.0242133406 Total MP2 energy: -197.3545591974 Total CC2 energy: -197.3555031525 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3246898 | 36.04664 | 290735.807 | 98.98 | | ^1Ag | 2 | 1.4704228 | 40.01224 | 322720.489 | 98.28 | | ^1Ag | 3 | 1.6364940 | 44.53127 | 359168.914 | 97.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2081905 | 32.87654 | 265167.157 | 99.72 | | ^3Ag | 2 | 1.2718383 | 34.60848 | 279136.247 | 99.64 | | ^3Ag | 3 | 1.5170881 | 41.28207 | 332962.342 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7484975 | 20.36765 | 164276.217 | 97.91 | | ^1B3u | 2 | 1.6910650 | 46.01622 | 371145.875 | 98.39 | | ^1B3u | 3 | 1.7771722 | 48.35931 | 390044.202 | 98.64 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7125951 | 19.39070 | 156396.555 | 99.32 | | ^3B3u | 2 | 1.6515126 | 44.93994 | 362465.112 | 99.53 | | ^3B3u | 3 | 1.7150347 | 46.66847 | 376406.616 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7484975 | 20.36765 | 164276.217 | 97.91 | | ^1B2u | 2 | 1.6910650 | 46.01622 | 371145.875 | 98.39 | | ^1B2u | 3 | 1.7771722 | 48.35931 | 390044.202 | 98.64 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7125951 | 19.39070 | 156396.555 | 99.32 | | ^3B2u | 2 | 1.6515126 | 44.93994 | 362465.112 | 99.53 | | ^3B2u | 3 | 1.7150347 | 46.66847 | 376406.616 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3117811 | 35.69538 | 287902.680 | 98.89 | | ^1B1g | 2 | 1.3246897 | 36.04664 | 290735.787 | 98.82 | | ^1B1g | 3 | 1.8751974 | 51.02672 | 411558.258 | 97.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2718384 | 34.60848 | 279136.260 | 99.64 | | ^3B1g | 2 | 1.3126970 | 35.72030 | 288103.696 | 99.60 | | ^3B1g | 3 | 1.8490389 | 50.31491 | 405817.129 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9654682 | 26.27173 | 211895.781 | 98.80 | | ^1B1u | 2 | 1.0478563 | 28.51362 | 229977.881 | 98.67 | | ^1B1u | 3 | 1.4523893 | 39.52152 | 318762.603 | 97.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.8868358 | 24.13203 | 194637.950 | 99.65 | | ^3B1u | 2 | 0.9323005 | 25.36919 | 204616.309 | 99.61 | | ^3B1u | 3 | 1.3942085 | 37.93834 | 305993.392 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.9485577 | 25.81157 | 208184.343 | 98.39 | | ^1B2g | 2 | 1.2802379 | 34.83705 | 280979.748 | 98.48 | | ^1B2g | 3 | 1.6682816 | 45.39625 | 366145.497 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9387124 | 25.54366 | 206023.549 | 99.52 | | ^3B2g | 2 | 1.2267298 | 33.38102 | 269236.073 | 99.51 | | ^3B2g | 3 | 1.6490098 | 44.87184 | 361915.823 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.9485577 | 25.81157 | 208184.343 | 98.39 | | ^1B3g | 2 | 1.2802379 | 34.83705 | 280979.748 | 98.48 | | ^1B3g | 3 | 1.6682816 | 45.39625 | 366145.497 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9387124 | 25.54366 | 206023.549 | 99.52 | | ^3B3g | 2 | 1.2267298 | 33.38102 | 269236.073 | 99.51 | | ^3B3g | 3 | 1.6490098 | 44.87184 | 361915.823 | 98.70 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9654682 | 26.27173 | 211895.772 | 98.80 | | ^1Au | 2 | 0.9661334 | 26.28983 | 212041.775 | 98.82 | | ^1Au | 3 | 2.2328387 | 60.75863 | 490051.447 | 97.42 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9323005 | 25.36919 | 204616.305 | 99.61 | | ^3Au | 2 | 0.9680939 | 26.34317 | 212472.041 | 99.58 | | ^3Au | 3 | 2.2045245 | 59.98816 | 483837.189 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.0308133355 2 ^1Ag -195.8850803987 3 ^1Ag -195.7190091546 1 ^3Ag -196.1473126744 2 ^3Ag -196.0836648169 3 ^3Ag -195.8384150816 1 ^1B3u -196.6070056278 2 ^1B3u -195.6644381034 3 ^1B3u -195.5783309899 1 ^3B3u -196.6429080101 2 ^3B3u -195.7039905712 3 ^3B3u -195.6404684033 1 ^1B2u -196.6070056278 2 ^1B2u -195.6644381034 3 ^1B2u -195.5783309899 1 ^3B2u -196.6429080101 2 ^3B2u -195.7039905712 3 ^3B2u -195.6404684033 1 ^1B1g -196.0437220101 2 ^1B1g -196.0308134269 3 ^1B1g -195.4803057375 1 ^3B1g -196.0836647577 2 ^3B1g -196.0428061126 3 ^3B1g -195.5064642428 1 ^1B1u -196.3900349265 2 ^1B1u -196.3076468171 3 ^1B1u -195.9031138541 1 ^3B1u -196.4686673929 2 ^3B1u -196.4232026428 3 ^3B1u -195.9612946596 1 ^1B2g -196.4069454816 2 ^1B2g -196.0752652117 3 ^1B2g -195.6872215036 1 ^3B2g -196.4167907851 2 ^3B2g -196.1287733321 3 ^3B2g -195.7064933143 1 ^1B3g -196.4069454816 2 ^1B3g -196.0752652117 3 ^1B3g -195.6872215036 1 ^3B3g -196.4167907851 2 ^3B3g -196.1287733321 3 ^3B3g -195.7064933143 1 ^1Au -196.3900349699 2 ^1Au -196.3893697274 3 ^1Au -195.1226644486 1 ^3Au -196.4232026580 2 ^3Au -196.3874092941 3 ^3Au -195.1509786906 Total SCF energy: -197.0242133406 Total RSTAR energy: -197.3555031525 Total CCSD energy: -197.3626329749 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3218882 | 35.97041 | 290120.920 | 98.71 | | ^1Ag | 2 | 1.4662370 | 39.89834 | 321801.818 | 97.64 | | ^1Ag | 3 | 1.6284550 | 44.31251 | 357404.547 | 95.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2052303 | 32.79598 | 264517.467 | 99.70 | | ^3Ag | 2 | 1.2693634 | 34.54114 | 278593.064 | 99.60 | | ^3Ag | 3 | 1.5110097 | 41.11666 | 331628.284 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7503221 | 20.41730 | 164676.664 | 97.63 | | ^1B3u | 2 | 1.6849963 | 45.85108 | 369813.936 | 97.80 | | ^1B3u | 3 | 1.7736940 | 48.26467 | 389280.830 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7144607 | 19.44146 | 156805.987 | 99.31 | | ^3B3u | 2 | 1.6457419 | 44.78292 | 361198.598 | 99.40 | | ^3B3u | 3 | 1.7094906 | 46.51761 | 375189.824 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7503221 | 20.41730 | 164676.664 | 97.63 | | ^1B2u | 2 | 1.6849963 | 45.85108 | 369813.936 | 97.80 | | ^1B2u | 3 | 1.7736940 | 48.26467 | 389280.830 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7144607 | 19.44146 | 156805.987 | 99.31 | | ^3B2u | 2 | 1.6457419 | 44.78292 | 361198.598 | 99.40 | | ^3B2u | 3 | 1.7094906 | 46.51761 | 375189.824 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3093015 | 35.62791 | 287358.471 | 98.62 | | ^1B1g | 2 | 1.3218877 | 35.97040 | 290120.822 | 98.50 | | ^1B1g | 3 | 1.8201041 | 49.52755 | 399466.672 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2693623 | 34.54110 | 278592.811 | 99.60 | | ^3B1g | 2 | 1.3092175 | 35.62562 | 287340.015 | 99.53 | | ^3B1g | 3 | 1.8387608 | 50.03523 | 403561.352 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9630512 | 26.20596 | 211365.313 | 98.47 | | ^1B1u | 2 | 1.0452122 | 28.44167 | 229397.550 | 98.35 | | ^1B1u | 3 | 1.4547942 | 39.58696 | 319290.418 | 97.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.8840224 | 24.05547 | 194020.483 | 99.61 | | ^3B1u | 2 | 0.9301892 | 25.31173 | 204152.919 | 99.56 | | ^3B1u | 3 | 1.3946769 | 37.95109 | 306096.191 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.9439721 | 25.68679 | 207177.930 | 97.82 | | ^1B2g | 2 | 1.2775952 | 34.76513 | 280399.725 | 98.04 | | ^1B2g | 3 | 1.6618764 | 45.22196 | 364739.703 | 91.55 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9352789 | 25.45023 | 205269.997 | 99.43 | | ^3B2g | 2 | 1.2240041 | 33.30685 | 268637.847 | 99.41 | | ^3B2g | 3 | 1.6440165 | 44.73596 | 360819.911 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.9439721 | 25.68679 | 207177.930 | 97.82 | | ^1B3g | 2 | 1.2775952 | 34.76513 | 280399.725 | 98.04 | | ^1B3g | 3 | 1.6618764 | 45.22196 | 364739.703 | 91.55 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9352789 | 25.45023 | 205269.997 | 99.43 | | ^3B3g | 2 | 1.2240041 | 33.30685 | 268637.847 | 99.41 | | ^3B3g | 3 | 1.6440165 | 44.73596 | 360819.911 | 97.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9630512 | 26.20596 | 211365.313 | 98.47 | | ^1Au | 2 | 0.9634554 | 26.21695 | 211454.013 | 98.51 | | ^1Au | 3 | 1.9072449 | 51.89877 | 418591.877 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9301884 | 25.31171 | 204152.747 | 99.56 | | ^3Au | 2 | 0.9653901 | 26.26960 | 211878.637 | 99.51 | | ^3Au | 3 | 1.8909519 | 51.45542 | 415015.975 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.0407447879 2 ^1Ag -195.8963959922 3 ^1Ag -195.7341780222 1 ^3Ag -196.1574027045 2 ^3Ag -196.0932695652 3 ^3Ag -195.8516233194 1 ^1B3u -196.6123108800 2 ^1B3u -195.6776366862 3 ^1B3u -195.5889389895 1 ^3B3u -196.6481723224 2 ^3B3u -195.7168910532 3 ^3B3u -195.6531423368 1 ^1B2u -196.6123108800 2 ^1B2u -195.6776366862 3 ^1B2u -195.5889389895 1 ^3B2u -196.6481723224 2 ^3B2u -195.7168910532 3 ^3B2u -195.6531423368 1 ^1B1g -196.0533314306 2 ^1B1g -196.0407452348 3 ^1B1g -195.5425288771 1 ^3B1g -196.0932707150 2 ^3B1g -196.0534155237 3 ^3B1g -195.5238721414 1 ^1B1u -196.3995817394 2 ^1B1u -196.3174208223 3 ^1B1u -195.9078387751 1 ^3B1u -196.4786105994 2 ^3B1u -196.4324438224 3 ^3B1u -195.9679560983 1 ^1B2g -196.4186608620 2 ^1B2g -196.0850378093 3 ^1B2g -195.7007565946 1 ^3B2g -196.4273540426 2 ^3B2g -196.1386288726 3 ^3B2g -195.7186164793 1 ^1B3g -196.4186608620 2 ^1B3g -196.0850378093 3 ^1B3g -195.7007565946 1 ^3B3g -196.4273540426 2 ^3B3g -196.1386288726 3 ^3B3g -195.7186164793 1 ^1Au -196.3995817392 2 ^1Au -196.3991775940 3 ^1Au -195.4553880325 1 ^3Au -196.4324446089 2 ^3Au -196.3972428617 3 ^3Au -195.4716810404 Total SCF energy: -197.0242133406 Total RSTAR energy: -197.3626329749 Total CC3 energy: -197.3659738210 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3223930 | 35.98414 | 290231.708 | 98.64 | | ^1Ag | 2 | 1.4651128 | 39.86775 | 321555.096 | 96.88 | | ^1Ag | 3 | 1.6117317 | 43.85745 | 353734.210 | 75.02 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2064284 | 32.82859 | 264780.432 | 99.68 | | ^3Ag | 2 | 1.2699555 | 34.55725 | 278723.021 | 99.58 | | ^3Ag | 3 | 1.5158337 | 41.24793 | 332687.038 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7556939 | 20.56348 | 165855.638 | 97.37 | | ^1B3u | 2 | 1.6867056 | 45.89760 | 370189.095 | 97.57 | | ^1B3u | 3 | 1.7722698 | 48.22591 | 388968.253 | 97.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7201215 | 19.59550 | 158048.405 | 99.24 | | ^3B3u | 2 | 1.6471002 | 44.81988 | 361496.703 | 99.34 | | ^3B3u | 3 | 1.7079022 | 46.47438 | 374841.198 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7556939 | 20.56348 | 165855.638 | 97.37 | | ^1B2u | 2 | 1.6867056 | 45.89760 | 370189.095 | 97.57 | | ^1B2u | 3 | 1.7722698 | 48.22591 | 388968.253 | 97.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7201215 | 19.59550 | 158048.405 | 99.24 | | ^3B2u | 2 | 1.6471002 | 44.81988 | 361496.703 | 99.34 | | ^3B2u | 3 | 1.7079022 | 46.47438 | 374841.198 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3098324 | 35.64235 | 287474.975 | 98.55 | | ^1B1g | 2 | 1.3223933 | 35.98415 | 290231.781 | 98.42 | | ^1B1g | 3 | 1.6208900 | 44.10666 | 355744.230 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2699479 | 34.55704 | 278721.345 | 99.58 | | ^3B1g | 2 | 1.3099680 | 35.64604 | 287504.736 | 99.50 | | ^3B1g | 3 | 1.5701975 | 42.72725 | 344618.524 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9640809 | 26.23398 | 211591.299 | 98.39 | | ^1B1u | 2 | 1.0453304 | 28.44489 | 229423.513 | 98.26 | | ^1B1u | 3 | 1.4616340 | 39.77308 | 320791.581 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.8854956 | 24.09556 | 194343.829 | 99.59 | | ^3B1u | 2 | 0.9313330 | 25.34286 | 204403.956 | 99.53 | | ^3B1u | 3 | 1.4009958 | 38.12303 | 307483.034 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.9468344 | 25.76467 | 207806.129 | 97.62 | | ^1B2g | 2 | 1.2791814 | 34.80830 | 280747.869 | 97.88 | | ^1B2g | 3 | 1.6552538 | 45.04175 | 363286.207 | 72.05 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9384782 | 25.53729 | 205972.153 | 99.39 | | ^3B2g | 2 | 1.2256534 | 33.35173 | 268999.830 | 99.36 | | ^3B2g | 3 | 1.6401110 | 44.62969 | 359962.746 | 92.15 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.9468344 | 25.76467 | 207806.129 | 97.62 | | ^1B3g | 2 | 1.2791814 | 34.80830 | 280747.869 | 97.88 | | ^1B3g | 3 | 1.6552538 | 45.04175 | 363286.207 | 72.05 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9384782 | 25.53729 | 205972.153 | 99.39 | | ^3B3g | 2 | 1.2256534 | 33.35173 | 268999.830 | 99.36 | | ^3B3g | 3 | 1.6401110 | 44.62969 | 359962.746 | 92.15 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9640794 | 26.23393 | 211590.968 | 98.39 | | ^1Au | 2 | 0.9645086 | 26.24561 | 211685.166 | 98.43 | | ^1Au | 3 | 1.7137041 | 46.63226 | 376114.564 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9313255 | 25.34266 | 204402.326 | 99.53 | | ^3Au | 2 | 0.9665715 | 26.30175 | 212137.930 | 99.48 | | ^3Au | 3 | 1.7178485 | 46.74504 | 377024.165 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.0435808474 2 ^1Ag -195.9008609901 3 ^1Ag -195.7542421561 1 ^3Ag -196.1595453945 2 ^3Ag -196.0960182821 3 ^3Ag -195.8501401284 1 ^1B3u -196.6102799232 2 ^1B3u -195.6792681839 3 ^1B3u -195.5937040426 1 ^3B3u -196.6458522967 2 ^3B3u -195.7188736351 3 ^3B3u -195.6580716410 1 ^1B2u -196.6102799232 2 ^1B2u -195.6792681839 3 ^1B2u -195.5937040426 1 ^3B2u -196.6458522967 2 ^3B2u -195.7188736351 3 ^3B2u -195.6580716410 1 ^1B1g -196.0561414474 2 ^1B1g -196.0435805156 3 ^1B1g -195.7450838313 1 ^3B1g -196.0960259216 2 ^3B1g -196.0560058467 3 ^3B1g -195.7957762785 1 ^1B1u -196.4018929162 2 ^1B1u -196.3206433720 3 ^1B1u -195.9043398179 1 ^3B1u -196.4804781720 2 ^3B1u -196.4346408626 3 ^3B1u -195.9649780220 1 ^1B2g -196.4191394224 2 ^1B2g -196.0867923967 3 ^1B2g -195.7107200551 1 ^3B2g -196.4274956290 2 ^3B2g -196.1403204010 3 ^3B2g -195.7258628574 1 ^1B3g -196.4191394224 2 ^1B3g -196.0867923967 3 ^1B3g -195.7107200551 1 ^3B3g -196.4274956290 2 ^3B3g -196.1403204010 3 ^3B3g -195.7258628574 1 ^1Au -196.4018944260 2 ^1Au -196.4014652275 3 ^1Au -195.6522697571 1 ^3Au -196.4346482895 2 ^3Au -196.3994022829 3 ^3Au -195.6481253100 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1160.179 212.726 Date and time (Linux) : Wed Oct 9 10:01:58 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 minutes 20 seconds Total wall time used in DALTON: 3 minutes 33 seconds Date and time (Linux) : Wed Oct 9 10:01:58 2019 Host name : nazare014.cluster