************************************************************************ *************** 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 10:00:57 2019 Host name : nazare077.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 1.900 ******************************************************************* *********** 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 0.95000000 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 0.9500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.602771 0.000000 1.000000 0.000000 IC 9.602771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52628.46 MHz ( 1.755496 cm-1) @ Nuclear repulsion energy : 42.631578947368 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.404829 -2.061090 -0.736824 Huckel EHT eigenvalues for symmetry : 2 -0.876919 Huckel EHT eigenvalues for symmetry : 3 -0.876919 Huckel EHT eigenvalues for symmetry : 5 -26.403944 -1.343428 -0.420285 Huckel EHT eigenvalues for symmetry : 6 -0.583081 Huckel EHT eigenvalues for symmetry : 7 -0.583081 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:00:57 2019 Host name : nazare077.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 -198.072611535 3.62D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992375 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.438302349 7.19D-01 -3.66D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.984111 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.458882909 2.01D-01 -2.06D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991047 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.460512831 3.80D-02 -1.63D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.988915 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.460585102 3.58D-03 -7.23D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989216 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.460585712 4.18D-04 -6.10D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989190 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.460585723 3.22D-05 -1.08D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989191 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.460585723 3.21D-06 -5.91D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989191 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.460585723 2.57D-07 -6.25D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.460585722784 2.57D-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 -26.37463682 -2.16891600 -0.91905425 1.38151174 1.51332308 3.63421004 4.36776206 7.60892341 2 B3u -0.97532071 1.34162771 3.24220908 3 B2u -0.97532071 1.34162771 3.24220908 4 B1g 3.63421004 5 B1u -26.37356715 -1.34276450 0.64991680 1.36017503 2.45703495 4.11118280 5.61003545 8.38653863 6 B2g -0.52177710 1.49227449 5.05937491 7 B3g -0.52177710 1.49227449 5.05937491 8 Au 4.11118280 E(LUMO) : 0.64991680 au (symmetry 5) - E(HOMO) : -0.52177710 au (symmetry 6) ------------------------------------------ gap : 1.17169390 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.460585722784 @ Nuclear repulsion: 42.631578947368 @ Electronic energy: -241.092164670152 @ Final gradient norm: 0.000000256806 Date and time (Linux) : Wed Oct 9 10:00:57 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7077 -0.0002 -0.0144 -0.0972 -0.3848 0.0000 0.1597 2 F :s 0.0043 0.6446 0.2095 -0.2971 -1.6453 0.0000 0.6550 3 F :s -0.0014 -0.1331 0.1891 0.1285 2.0243 -0.0000 -0.6005 4 F :pz -0.0021 -0.2764 0.6774 0.7639 -0.2328 -0.0000 -0.4758 5 F :pz 0.0016 0.0866 -0.0863 -1.2030 0.2180 0.0000 0.5331 6 F :dxx -0.0006 -0.0040 0.0036 0.0077 -0.0797 -0.3447 0.2270 7 F :dyy -0.0006 -0.0040 0.0036 0.0077 -0.0797 0.3447 0.2270 8 F :dzz -0.0008 0.0204 -0.0243 -0.0787 -0.1268 -0.0000 -0.3506 Orbital 8 1 F :s 0.3730 2 F :s 2.8268 3 F :s -0.9070 4 F :pz -0.0460 5 F :pz -0.0275 6 F :dxx -0.5856 7 F :dyy -0.5856 8 F :dzz -0.5073 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6784 -0.9388 0.1709 2 F :px -0.0558 1.0519 -0.0673 3 F :dxz -0.0335 0.0467 0.6334 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6784 -0.9388 0.1709 2 F :py -0.0558 1.0519 -0.0673 3 F :dyz -0.0335 0.0467 0.6334 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6895 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7076 0.0019 0.0221 0.0139 0.6131 0.0000 -0.1602 2 F :s 0.0035 0.6989 -0.3636 0.0504 2.3792 0.0000 -0.3472 3 F :s -0.0026 0.0954 -1.4263 -0.9568 -5.4590 -0.0000 2.2509 4 F :pz -0.0023 0.2090 0.5415 -1.0537 -0.0647 0.0000 -0.6307 5 F :pz 0.0020 -0.0565 1.1657 1.6901 1.8505 0.0000 -0.8349 6 F :dxx -0.0005 0.0026 0.0004 0.0110 0.1009 0.3631 -0.3092 7 F :dyy -0.0005 0.0026 0.0004 0.0110 0.1009 -0.3631 -0.3092 8 F :dzz -0.0002 -0.0092 0.0123 -0.0702 0.1128 -0.0000 0.5779 Orbital 8 1 F :s 0.2686 2 F :s 2.4926 3 F :s 0.7028 4 F :pz 0.2901 5 F :pz -0.7709 6 F :dxx -0.6147 7 F :dyy -0.6147 8 F :dzz -0.7444 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7725 -0.9068 -0.0273 2 F :px 0.0744 1.5075 -0.2591 3 F :dxz 0.0031 0.0060 0.8481 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7725 -0.9068 -0.0273 2 F :py 0.0744 1.5075 -0.2591 3 F :dyz 0.0031 0.0060 0.8481 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7262 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 10:00:57 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3746 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3736 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 : -198.8147794478086894 Iter. 1: Coupled cluster CC2 energy : -198.8147390685532230 Iter. 2: Coupled cluster CC2 energy : -198.8158697741400829 Iter. 3: Coupled cluster CC2 energy : -198.8159416142761415 Iter. 4: Coupled cluster CC2 energy : -198.8159384356904980 Iter. 5: Coupled cluster CC2 energy : -198.8159385309080562 Iter. 6: Coupled cluster CC2 energy : -198.8159386531862367 Iter. 7: Coupled cluster CC2 energy : -198.8159386514391258 CC2 energy converged to within 0.10D-07 is -198.815938651439 Final 2-norm of the CC vector function: 1.41734679D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4605857228 Total MP2 energy: -198.8147794478 Total CC2 energy: -198.8159386514 +--------------------------------------------+ ! 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. 15 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3989766436 38.0680909496 2 1.4809760671 40.2994087688 3 1.5988423685 43.5067139806 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.416962007845200 @@ 1 2 -197.334962584296761 @@ 1 3 -197.217096282933483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4474 % Double Excitation Contribution : 3.5526 % ||T1||/||T2|| : 5.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.956385 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.038965 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.038965 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.062806 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.062293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3606 % Double Excitation Contribution : 1.6394 % ||T1||/||T2|| : 7.7458 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 | | -0.691831 | | 7 7 | 1 1 | 23 | | 0.691831 | +-----------------------------------------------------------------------------+ | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.029420 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.029420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7995 % Double Excitation Contribution : 3.2005 % ||T1||/||T2|| : 5.4996 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 | | 0.251026 | | 2 2 | 1 1 | 11 | | -0.249667 | | 3 3 | 1 1 | 13 | | -0.249667 | | 6 6 | 1 1 | 21 | | 0.614914 | | 7 7 | 1 1 | 23 | | 0.614914 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.042652 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.042652 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.059310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035780 -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2921981713 35.1625009134 2 1.3887821909 37.7906857817 3 1.4251411051 38.7800621642 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.523740480184301 @@ 1 2 -197.427156460494416 @@ 1 3 -197.390797546342554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3934 % Double Excitation Contribution (+/-): 0.1814 % / 0.4252 % ||T1||/||T2|| : 12.8002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.807258 | | 6 6 | 1 1 | 21 | | 0.359422 | | 7 7 | 1 1 | 23 | | 0.359422 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.016031 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.016801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4211 % Double Excitation Contribution (+/-): 0.1745 % / 0.4044 % ||T1||/||T2|| : 13.1051 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 | | 0.202669 | | 3 3 | 1 1 | 13 | | 0.202669 | | 5 5 | 1 1 | 15 | | -0.534316 | | 6 6 | 1 1 | 21 | | 0.539362 | | 7 7 | 1 1 | 23 | | 0.539362 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | -0.003501 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | 0.006351 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.005902 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | -0.003976 | | 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | 0.003499 | | 5 1 5 1 | 2 2 1 2 | 16 7 | (-) 127 | -0.003159 | | 5 1 5 1 | 1 4 1 2 | 15 9 | (+) 114 | 0.004233 | | 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | -0.004310 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.003440 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.003711 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.003440 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.003711 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | 0.004995 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.005902 | | 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | 0.003861 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004312 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003601 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.005524 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003453 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | 0.004995 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.005902 | | 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | 0.003861 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.005524 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003453 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004312 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003601 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003270 | | 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.003565 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | 0.004176 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.009049 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.004521 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003270 | | 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.003565 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | 0.004176 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.009049 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.004521 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.010189 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004871 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.007187 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.004554 | | 5 2 6 1 | 1 2 1 1 | 13 2 | (+) 380 | 0.004372 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.003577 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.007177 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004667 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004487 | | 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | 0.003879 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.005868 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004487 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.005868 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.007888 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.004874 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004874 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.005457 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.005457 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004871 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.007187 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.004554 | | 5 3 7 1 | 1 2 1 1 | 14 2 | (+) 583 | 0.004372 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.003577 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.007177 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004487 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.005868 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004667 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004487 | | 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | 0.003879 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.005868 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004874 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.007888 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.004874 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.005457 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.005457 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004011 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004011 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.011485 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | 0.005827 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.007970 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.012573 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.009809 | | 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003390 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.012716 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.008109 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007146 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.009809 | | 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003390 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.012716 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.008109 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007146 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.005456 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | 0.005112 | | 1 5 5 1 | 4 1 1 2 | 20 7 | (-) 943 | 0.004096 | | 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | 0.003596 | | 1 5 5 1 | 4 2 1 2 | 20 8 | (-) 944 | -0.003914 | | 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | 0.003401 | | 2 5 6 1 | 2 1 1 1 | 23 1 | (-) 1000 | -0.003552 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.015113 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.007737 | | 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.005291 | | 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | 0.003401 | | 3 5 7 1 | 2 1 1 1 | 25 1 | (-) 1047 | -0.003552 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.015113 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.007737 | | 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.005291 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.007805 | | 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | 0.003455 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003418 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009655 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003949 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.008407 | | 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003353 | | 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | 0.003455 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003418 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.008407 | | 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003353 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009655 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003949 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.006276 | | 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.004176 | | 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.005123 | | 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.004176 | | 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.005123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.003043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5204 % Double Excitation Contribution (+/-): 0.1539 % / 0.3257 % ||T1||/||T2|| : 14.4052 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 | | 0.201581 | | 3 3 | 1 1 | 13 | | -0.201581 | | 6 6 | 1 1 | 21 | | 0.675908 | | 7 7 | 1 1 | 23 | | -0.675908 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.014729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013851 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6082016654 16.5500091931 2 1.2660000168 34.4496128679 3 1.7330245007 47.1579955331 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.207736986084143 @@ 2 2 -197.549938634605013 @@ 2 3 -197.082914150766413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0679 % Double Excitation Contribution : 1.9321 % ||T1||/||T2|| : 7.1245 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 | | 0.971940 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.028735 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.037085 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.031866 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032079 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.036297 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198059 Printed all double excitations greater than 0.027800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0492 % Double Excitation Contribution : 2.9508 % ||T1||/||T2|| : 5.7349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.963127 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.040471 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.052295 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.046859 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.037369 | | 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.035961 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036609 | | 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.037129 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.038143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1604 % Double Excitation Contribution : 1.8396 % ||T1||/||T2|| : 7.3048 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 | | 0.985477 | +-----------------------------------------------------------------------------+ | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.032272 | | 2 7 5 3 | 1 2 1 1 | 12 16 | 962 | -0.027378 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.045660 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.039398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027126 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5384668411 14.6524280980 2 1.2363976177 33.6440906118 3 1.7038159295 46.3631898805 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.277471810321202 @@ 2 2 -197.579541033730351 @@ 2 3 -197.112122721944814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3661 % Double Excitation Contribution (+/-): 0.1920 % / 0.4419 % ||T1||/||T2|| : 12.5203 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 | | 0.973406 | | 5 6 | 2 1 | 14 | | -0.207315 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021323 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.018985 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0444 % Double Excitation Contribution (+/-): 0.2943 % / 0.6613 % ||T1||/||T2|| : 10.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.963432 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.019982 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021805 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.020967 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.023124 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.020950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4346 % Double Excitation Contribution (+/-): 0.1725 % / 0.3930 % ||T1||/||T2|| : 13.2609 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 | | 0.969065 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.015381 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.016736 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.018116 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.018423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015039 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6082016654 16.5500091931 2 1.2660000168 34.4496128679 3 1.7330245007 47.1579955331 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.207736986084143 @@ 3 2 -197.549938634605013 @@ 3 3 -197.082914150766413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0679 % Double Excitation Contribution : 1.9321 % ||T1||/||T2|| : 7.1245 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 | | 0.971940 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.028735 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.037085 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032079 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.036297 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038904 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.031866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198059 Printed all double excitations greater than 0.027800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0492 % Double Excitation Contribution : 2.9508 % ||T1||/||T2|| : 5.7349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.963127 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.037369 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036609 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.046859 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.052295 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.040471 | | 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.035961 | | 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.037129 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.038143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1604 % Double Excitation Contribution : 1.8396 % ||T1||/||T2|| : 7.3048 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 | | 0.985477 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.032272 | | 4 7 6 3 | 1 2 1 1 | 14 16 | 964 | -0.027378 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.045660 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.039398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027126 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5384668411 14.6524280980 2 1.2363976177 33.6440906118 3 1.7038159295 46.3631898805 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.277471810321202 @@ 3 2 -197.579541033730351 @@ 3 3 -197.112122721944843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3661 % Double Excitation Contribution (+/-): 0.1920 % / 0.4419 % ||T1||/||T2|| : 12.5203 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 | | 0.973406 | | 5 7 | 2 1 | 15 | | -0.207315 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.018985 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019164 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0444 % Double Excitation Contribution (+/-): 0.2943 % / 0.6613 % ||T1||/||T2|| : 10.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.963432 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.023124 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021805 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.019982 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.020967 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.020950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4346 % Double Excitation Contribution (+/-): 0.1725 % / 0.3930 % ||T1||/||T2|| : 13.2609 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 | | 0.969065 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.015381 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.016736 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.018116 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.018423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015039 ******************************************************************************* -------------------------- 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. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4696216363 39.9904389895 2 1.4809761263 40.2994103779 3 1.7433141940 47.4379923305 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.346317015106138 @@ 4 2 -197.334962525160790 @@ 4 3 -197.072624457480288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3698 % Double Excitation Contribution : 1.6302 % ||T1||/||T2|| : 7.7680 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 | | -0.687027 | | 7 6 | 1 1 | 8 | | 0.687030 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010028 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005470 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008918 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.008918 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005599 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005599 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010028 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008918 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008918 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008745 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010281 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010281 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005470 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005599 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005599 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010281 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008745 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010281 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006115 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005233 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.006115 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006463 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005233 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.006115 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006115 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.006463 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006463 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.006463 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005943 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.017158 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015506 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017158 | | 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.005343 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012779 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.008888 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010397 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005812 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005641 | | 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.005343 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005943 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008637 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005943 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010397 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005812 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.005641 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008637 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005943 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.017158 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012779 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.015506 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.017158 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.008888 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.005996 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005515 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006499 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006499 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.005996 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.005515 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006499 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006499 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005783 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.005783 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005783 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.005783 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.022698 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012827 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.017231 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.020428 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009343 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024118 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007138 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006338 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014306 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023094 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.010858 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023094 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014306 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.017231 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.010858 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007138 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006338 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014306 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.020428 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009343 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.022698 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024118 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012827 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014306 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.011091 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005173 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009436 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.013871 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007739 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006770 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.020683 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007115 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.011091 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015965 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005173 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.013871 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006643 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.020683 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015965 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007115 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.013871 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007739 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006770 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.013871 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009436 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.005107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1425 % Double Excitation Contribution : 1.8575 % ||T1||/||T2|| : 7.2688 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 | | 0.691064 | | 7 6 | 1 1 | 8 | | 0.691063 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010106 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005513 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008478 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008933 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005596 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010106 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008933 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008478 | | 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | -0.006037 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008835 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010360 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007567 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005513 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.005596 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007567 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.008835 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010361 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006161 | | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.025702 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.010639 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | -0.007415 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006512 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.010638 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.007415 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006161 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.006513 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.021289 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.016268 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017272 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012687 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.008981 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010501 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005866 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005689 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008719 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005989 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.010501 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | -0.005866 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005689 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.008719 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005989 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017273 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012686 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.016268 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021289 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.008981 | | 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | -0.005760 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.006142 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005558 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006550 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006142 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.005558 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006550 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005832 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.005832 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.023779 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013294 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.017914 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.020149 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.009458 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.025083 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.007442 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006573 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014687 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.024545 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.011270 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024545 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.017588 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.017914 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011270 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007442 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006573 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.017588 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.020149 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009458 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.023780 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.025083 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013294 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014688 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.012133 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005601 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006223 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.017386 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008774 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.007859 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022331 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007874 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.012134 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017488 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.005602 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.014412 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007280 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.022330 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.017489 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.007874 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.017386 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.008774 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007859 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.014412 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006223 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.007280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.005452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5548 % Double Excitation Contribution : 3.4452 % ||T1||/||T2|| : 5.2939 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 | | 0.689512 | | 3 2 | 1 1 | 3 | | 0.686790 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.039840 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.045790 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.041896 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.045446 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.045985 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.042065 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.039998 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.045604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037123 ******************************************************************************* -------------------------- 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. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4251413140 38.7800678480 2 1.4704289541 40.0124072244 3 1.7200351462 46.8045372166 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.390797337467717 @@ 4 2 -197.345509697303982 @@ 4 3 -197.095903505287367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5204 % Double Excitation Contribution (+/-): 0.1539 % / 0.3257 % ||T1||/||T2|| : 14.4052 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 | | 0.201580 | | 3 2 | 1 1 | 3 | | 0.201580 | | 6 7 | 1 1 | 10 | | 0.675908 | | 7 6 | 1 1 | 8 | | 0.675908 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004883 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004506 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003085 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.007410 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006296 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004390 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005532 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004013 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002789 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004883 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005532 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004013 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004390 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005319 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003658 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002781 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.004993 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004506 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.003086 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.007409 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006296 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002789 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002781 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.004993 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005319 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003658 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.002980 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.002980 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003156 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004019 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003156 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004261 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.006662 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004080 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006662 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004261 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004080 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008326 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.003029 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007541 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005076 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006403 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008808 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005823 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004306 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003927 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005035 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.002821 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004190 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002902 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003927 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005035 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.002821 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004190 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002902 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006403 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008808 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005823 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.003029 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007541 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.008326 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005077 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004306 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003462 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003150 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003463 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003150 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.002817 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.002838 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.002817 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.010761 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010007 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005836 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.004964 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007777 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008729 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004133 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009995 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010856 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003197 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.002884 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005168 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010941 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005075 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010941 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006619 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.004964 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007777 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005075 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003197 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.002884 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006619 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008729 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004133 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.010762 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010007 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009995 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010856 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005836 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005168 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.004297 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003399 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.006005 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003185 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004397 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.008358 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004296 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006169 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.004252 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.008358 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006169 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.006005 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003185 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004397 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.004252 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.002770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3674 % Double Excitation Contribution (+/-): 0.1996 % / 0.4330 % ||T1||/||T2|| : 12.5331 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 | | -0.690662 | | 7 6 | 1 1 | 8 | | 0.690664 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.005041 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.005264 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009410 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.008047 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004205 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.006141 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004205 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005041 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.006141 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004205 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005554 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003775 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003775 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.005264 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.009409 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.008047 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003775 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.005554 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003775 | | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.012704 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.005286 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | 0.005263 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.003692 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.005285 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003692 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005184 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.008480 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004554 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.008480 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005184 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.004554 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010625 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.003825 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008207 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005619 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006627 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009839 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006013 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004468 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.004076 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005227 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004343 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004076 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.005227 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004343 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006627 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.009839 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.006013 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | -0.003825 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.008207 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.010626 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005619 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.004468 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003483 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | 0.003483 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.012143 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.011425 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006454 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | 0.005655 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.008671 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.009402 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.004540 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.011231 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.012137 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003592 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003189 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005737 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.012499 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.005625 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012499 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008660 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.005655 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.008671 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005625 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003592 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003189 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008660 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.009402 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004540 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.012144 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.011426 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.011230 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.012137 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006454 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005737 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.005591 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.008573 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003533 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.004128 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005635 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.010422 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.003331 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.003588 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.005591 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.008047 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.005415 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.010421 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.008047 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003331 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003588 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.008573 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004128 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005635 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.005415 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5556 % Double Excitation Contribution (+/-): 0.5151 % / 0.9293 % ||T1||/||T2|| : 8.2602 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 | | 0.676870 | | 3 2 | 1 1 | 3 | | 0.676870 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.024392 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.024391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024037 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0774544921 29.3190281527 2 1.3108161628 35.6691222336 3 1.4225639888 38.7099352623 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.738484159362145 @@ 5 2 -197.505122488673834 @@ 5 3 -197.393374662647176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7808 % Double Excitation Contribution : 2.2192 % ||T1||/||T2|| : 6.6378 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 | | 0.953116 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.054921 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.059815 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.032588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1715 % Double Excitation Contribution : 1.8285 % ||T1||/||T2|| : 7.3273 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 | | -0.698164 | | 3 7 | 1 1 | 24 | | 0.698164 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.040525 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.040525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4697 % Double Excitation Contribution : 2.5303 % ||T1||/||T2|| : 6.2066 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 | | 0.635025 | | 3 7 | 1 1 | 24 | | 0.635025 | | 5 1 | 1 2 | 7 | | -0.215437 | | 5 1 | 2 2 | 8 | | -0.298067 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.038814 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038814 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041418 | | 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.033864 | | 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.033864 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.041418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197454 Printed all double excitations greater than 0.031814 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9359909982 25.4696106688 2 1.2059153803 32.8146267382 3 1.2653421850 34.4317123520 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.879947653249815 @@ 5 2 -197.610023271133656 @@ 5 3 -197.550596466481636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4704 % Double Excitation Contribution (+/-): 0.1665 % / 0.3632 % ||T1||/||T2|| : 13.7042 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 | | 0.970543 | | 5 1 | 2 2 | 8 | | -0.217246 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014632 | | 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.015143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5275 % Double Excitation Contribution (+/-): 0.1739 % / 0.2986 % ||T1||/||T2|| : 14.5136 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 | | 0.683549 | | 3 7 | 1 1 | 24 | | 0.683549 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.008274 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.003640 | | 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | 0.003640 | | 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003134 | | 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | 0.003134 | | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.012014 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.012014 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.011231 | | 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | -0.011231 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.008274 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.006589 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.007510 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.009306 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.007195 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | 0.006589 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.007510 | | 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004529 | | 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005111 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.009306 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.007195 | | 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | 0.004529 | | 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | 0.005111 | | 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.006492 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | -0.005423 | | 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.005056 | | 5 3 1 3 | 5 1 2 1 | 11 13 | (-) 311 | 0.004619 | | 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.006497 | | 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.005423 | | 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | -0.006492 | | 5 5 1 5 | 1 1 2 1 | 7 15 | (-) 357 | 0.004619 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | 0.005056 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (+) 429 | 0.002954 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 429 | 0.003938 | | 5 5 1 5 | 6 4 1 1 | 6 18 | (+) 431 | 0.002954 | | 5 5 1 5 | 6 4 1 1 | 6 18 | (-) 431 | 0.003938 | | 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.005483 | | 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | -0.005483 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003589 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.003024 | | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.011013 | | 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.003986 | | 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.005676 | | 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.004520 | | 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | 0.004902 | | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.004446 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012855 | | 3 6 7 6 | 1 2 1 1 | 24 22 | (-) 549 | -0.002899 | | 5 7 1 7 | 1 1 1 1 | 1 23 | (+) 551 | -0.003264 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003589 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | 0.003024 | | 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.004091 | | 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.004902 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.012926 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.004446 | | 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | 0.003986 | | 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | 0.005676 | | 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | -0.004520 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.011013 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012855 | | 3 7 7 7 | 1 2 1 1 | 24 24 | (-) 599 | -0.002899 | | 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005573 | | 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.002980 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.010459 | | 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.011173 | | 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.004554 | | 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.006260 | | 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.003895 | | 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.003895 | | 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.005099 | | 1 6 6 5 | 1 2 1 1 | 14 12 | (+) 823 | 0.003156 | | 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | -0.004609 | | 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.004609 | | 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.003152 | | 6 8 1 7 | 1 1 1 1 | 1 19 | (-) 943 | 0.003152 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | 0.005573 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | -0.002980 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.010459 | | 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.011173 | | 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | -0.004554 | | 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | -0.003895 | | 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | 0.006260 | | 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | -0.003895 | | 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | -0.004609 | | 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | 0.005099 | | 1 7 7 5 | 1 2 1 1 | 15 12 | (+) 1185 | 0.003156 | | 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | 0.004609 | | 7 5 1 7 | 1 1 1 1 | 1 14 | (-) 1209 | 0.003152 | | 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | 0.003152 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | 0.006497 | | 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | 0.012926 | | 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | -0.004091 | | 2 7 7 6 | 1 2 1 1 | 10 9 | (+) 1420 | 0.003264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.002750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4021 % Double Excitation Contribution (+/-): 0.2065 % / 0.3914 % ||T1||/||T2|| : 12.8942 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 | | 0.698169 | | 3 7 | 1 1 | 24 | | -0.698169 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015749 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015464 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0235653595 27.8526302627 2 1.3467573905 36.6471327904 3 1.4693792381 39.9838429990 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.792373291889561 @@ 6 2 -197.469181260944396 @@ 6 3 -197.346559413306579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1300 % Double Excitation Contribution : 2.8700 % ||T1||/||T2|| : 5.8175 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 | | 0.966289 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.053855 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.057547 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.053579 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.054867 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.046414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197109 Printed all double excitations greater than 0.033882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9397 % Double Excitation Contribution : 2.0603 % ||T1||/||T2|| : 6.8948 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 | | 0.972158 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.031034 | | 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.036501 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.033837 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041280 | | 1 5 5 6 | 1 6 1 1 | 17 18 | 442 | -0.029959 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.031086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197929 Printed all double excitations greater than 0.028707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8530 % Double Excitation Contribution : 2.1470 % ||T1||/||T2|| : 6.7511 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 | | 0.964503 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.032559 | | 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.034732 | | 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.031583 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.040984 | | 1 5 5 6 | 2 6 1 1 | 18 18 | 443 | -0.029549 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.030555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197841 Printed all double excitations greater than 0.029305 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9623089175 26.1857576838 2 1.3342069740 36.3056185849 3 1.4189726023 38.6122086637 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.853629733899425 @@ 6 2 -197.481731677446959 @@ 6 3 -197.396966049170317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1687 % Double Excitation Contribution (+/-): 0.2313 % / 0.5999 % ||T1||/||T2|| : 10.9224 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 | | 0.971169 | | 5 2 | 2 1 | 6 | | -0.208290 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.026538 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.019059 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.025731 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.019470 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.026285 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022236 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3518 % Double Excitation Contribution (+/-): 0.2030 % / 0.4452 % ||T1||/||T2|| : 12.3801 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 | | 0.981429 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.016277 | | 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017436 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.019897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3225 % Double Excitation Contribution (+/-): 0.2331 % / 0.4444 % ||T1||/||T2|| : 12.1078 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 | | 0.966689 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.017187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016462 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0235653595 27.8526302627 2 1.3467573905 36.6471327904 3 1.4693792381 39.9838429990 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.792373291889561 @@ 7 2 -197.469181260944396 @@ 7 3 -197.346559413306579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1300 % Double Excitation Contribution : 2.8700 % ||T1||/||T2|| : 5.8175 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 | | 0.966289 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.053855 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.057547 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.053579 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.054867 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.046414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197109 Printed all double excitations greater than 0.033882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9397 % Double Excitation Contribution : 2.0603 % ||T1||/||T2|| : 6.8948 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 | | 0.972158 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.033837 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.031034 | | 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.036501 | | 5 5 1 7 | 5 4 1 1 | 5 17 | 405 | -0.029959 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041280 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.031086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197929 Printed all double excitations greater than 0.028707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8530 % Double Excitation Contribution : 2.1470 % ||T1||/||T2|| : 6.7511 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 | | 0.964503 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.031583 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.032559 | | 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.034732 | | 5 5 1 7 | 6 4 1 1 | 6 17 | 406 | -0.029549 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.040984 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.030555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197841 Printed all double excitations greater than 0.029305 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9623089175 26.1857576838 2 1.3342069740 36.3056185849 3 1.4189726023 38.6122086637 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.853629733899425 @@ 7 2 -197.481731677446959 @@ 7 3 -197.396966049170317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1687 % Double Excitation Contribution (+/-): 0.2313 % / 0.5999 % ||T1||/||T2|| : 10.9224 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 | | 0.971169 | | 5 3 | 2 1 | 7 | | -0.208290 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.026538 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.019059 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.025731 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.019470 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.026285 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020408 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3518 % Double Excitation Contribution (+/-): 0.2030 % / 0.4452 % ||T1||/||T2|| : 12.3801 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 | | 0.981429 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.016277 | | 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017436 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.019897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3225 % Double Excitation Contribution (+/-): 0.2331 % / 0.4444 % ||T1||/||T2|| : 12.1078 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 | | 0.966689 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.017187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016462 ******************************************************************************* -------------------------- 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. 3 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3050563951 35.5123909832 2 1.3108159934 35.6691176255 3 1.9098802927 51.9704864384 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.510882256321651 @@ 8 2 -197.505122658020724 @@ 8 3 -196.906058358788044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution : 1.7478 % ||T1||/||T2|| : 7.4976 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 | | 0.697626 | | 3 6 | 1 1 | 8 | | -0.697617 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.018889 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.018889 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.012543 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.012543 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006929 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.007899 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.007899 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.005794 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.005794 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.006929 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.021412 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026419 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026419 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017828 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017828 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.025247 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.025247 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.021411 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016874 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.014232 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.008826 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.009794 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.014231 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016874 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.009794 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.008826 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013953 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013953 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.008312 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.008311 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.005429 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024343 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023111 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.008633 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.005429 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.023111 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024343 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.006200 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.014024 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.006200 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.016658 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.016658 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.014024 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.011957 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010397 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011958 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010398 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.008633 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007773 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007773 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.006298 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.006244 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.010150 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.008884 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.008884 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.010474 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.007503 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.010474 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.005583 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007276 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.006824 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.006824 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007079 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006110 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007079 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.008130 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.007043 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008130 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006298 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.006244 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.010150 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.008884 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.008884 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.007503 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.010473 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.010473 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.005583 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.006824 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007276 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.006824 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.006110 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007079 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007079 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.007043 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008130 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008130 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.014101 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.012030 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.011467 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.005429 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.013262 | | 3 5 6 5 | 2 2 1 1 | 9 16 | 1171 | -0.006014 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.005448 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.007307 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.006200 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.005429 | | 8 6 1 6 | 1 1 2 1 | 2 21 | 1219 | 0.006014 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.005448 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.007307 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.006200 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011467 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.013262 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.012030 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.014101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.005288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1715 % Double Excitation Contribution : 1.8285 % ||T1||/||T2|| : 7.3273 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 | | 0.698170 | | 3 6 | 1 1 | 8 | | 0.698157 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027978 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5583 % Double Excitation Contribution : 3.4417 % ||T1||/||T2|| : 5.2967 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 | | -0.693018 | | 7 2 | 1 1 | 3 | | 0.693198 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.044331 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.040758 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.040748 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.044346 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.041701 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.041692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037104 ******************************************************************************* -------------------------- 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. 3 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2653423966 34.4317181114 2 1.3059233191 35.5359811848 3 1.8865193685 51.3348033547 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.550596254824626 @@ 8 2 -197.510015332339179 @@ 8 3 -196.929419282980660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4021 % Double Excitation Contribution (+/-): 0.2064 % / 0.3914 % ||T1||/||T2|| : 12.8943 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 | | 0.698169 | | 3 6 | 1 1 | 8 | | 0.698169 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009072 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009072 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005236 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005737 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005236 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005737 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003346 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.003785 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003785 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003346 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.009137 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009885 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012663 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012663 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008151 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008150 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008151 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008150 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.011986 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.011986 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.009137 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.009884 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008134 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006706 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004690 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003976 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004660 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005533 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006706 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008134 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004660 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003976 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006728 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006728 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003957 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003767 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003957 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003767 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011545 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.009393 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003384 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004035 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.009393 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005389 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011545 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008313 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.007092 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.007092 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011637 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008313 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005848 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004707 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004959 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004868 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005848 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004707 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004959 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004035 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003358 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003358 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.006009 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003402 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.012666 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011763 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005032 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004413 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006477 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004250 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005177 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006128 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003744 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003619 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003367 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003380 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003545 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003455 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005275 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.004040 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.006009 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003402 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.012666 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011763 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005032 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006477 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004250 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004413 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006128 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003744 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005177 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003367 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003619 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003545 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003380 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003455 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.004040 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005533 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004690 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.007801 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.005389 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006033 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004868 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011637 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.005379 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004524 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003384 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.003609 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.003609 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005379 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004524 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006033 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.007801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3113 % Double Excitation Contribution (+/-): 0.2392 % / 0.4495 % ||T1||/||T2|| : 12.0081 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 | | 0.701406 | | 3 6 | 1 1 | 8 | | -0.701401 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009501 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009501 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005574 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006313 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005574 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006313 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003485 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003973 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003973 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003485 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010001 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.010775 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013289 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013290 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008920 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008973 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008920 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008973 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.012701 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.012702 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010002 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.010776 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008590 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.007055 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004862 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004300 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.005072 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005991 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007055 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008590 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.005072 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004301 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007019 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007019 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004305 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.004184 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004305 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.004184 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013781 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.010089 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004022 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004560 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.010088 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.006196 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013782 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009530 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005914 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005914 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.012825 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009530 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006110 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005159 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005136 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005106 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006110 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005158 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005136 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004560 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003696 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003696 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.006334 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003410 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.013361 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003854 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.012364 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003345 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005110 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004336 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006747 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004336 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003796 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006277 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003796 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003665 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003434 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003434 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.004872 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003854 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.007086 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.005574 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.006334 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003409 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.013362 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012364 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003859 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003345 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005110 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006747 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004336 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004336 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.006276 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003795 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003795 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003664 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003434 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003434 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.003852 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005571 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005991 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004862 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.008236 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.006195 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008205 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005107 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.012824 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.004621 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004512 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004022 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.003674 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.003674 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.004621 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004512 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008205 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.008236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.003320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6280 % Double Excitation Contribution (+/-): 0.4804 % / 0.8915 % ||T1||/||T2|| : 8.4786 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 | | 0.697667 | | 7 2 | 1 1 | 3 | | 0.697660 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009369 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.009368 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.007685 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.014177 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.007685 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.014176 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.004726 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.004726 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.005732 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005732 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.022333 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.022722 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013474 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.013474 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.019288 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.020881 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.019290 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.020884 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.015941 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.015941 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.022335 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.022724 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007585 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007933 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.011940 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.010145 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012079 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007934 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007585 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.010145 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.011941 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006351 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006350 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.008413 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.010349 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.008413 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.010349 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011494 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.012243 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.006949 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.007553 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.012241 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.010080 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.011496 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.018362 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.021225 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.021227 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.017331 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.018364 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005566 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005252 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006047 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005326 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.005566 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005253 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006047 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.007553 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.008495 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.008495 | | 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.004968 | | 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.006147 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.007428 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014973 | | 8 4 3 2 | 1 1 1 1 | 11 5 | (-) 362 | -0.004716 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.006826 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.013062 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005704 | | 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.004968 | | 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.006147 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.007427 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.014974 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.013062 | | 5 1 3 2 | 6 2 1 1 | 11 6 | (-) 742 | -0.004716 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.006817 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005705 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.007198 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | 0.008259 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | -0.006037 | | 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.005918 | | 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | 0.006458 | | 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.006645 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012078 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.005918 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | -0.006037 | | 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.007198 | | 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.006646 | | 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | 0.006458 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | 0.008260 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.010079 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005326 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.017331 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.006949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.004685 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 : -198.8159386514391258 Iter. 1: Coupled cluster CCSD energy : -198.8197571962722350 Iter. 2: Coupled cluster CCSD energy : -198.8236591183065798 Iter. 3: Coupled cluster CCSD energy : -198.8237046749759713 Iter. 4: Coupled cluster CCSD energy : -198.8237468471020009 Iter. 5: Coupled cluster CCSD energy : -198.8237438510718960 Iter. 6: Coupled cluster CCSD energy : -198.8237421848229474 Iter. 7: Coupled cluster CCSD energy : -198.8237418801713829 Iter. 8: Coupled cluster CCSD energy : -198.8237418340457623 Iter. 9: Coupled cluster CCSD energy : -198.8237418284402906 CCSD energy converged to within 0.10D-07 is -198.823741828440 Final 2-norm of the CC vector function: 2.48550815D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4605857228 Total RSTAR energy: -198.8159386514 Total CCSD energy: -198.8237418284 +--------------------------------------------+ ! 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 1.3187934928 35.8861964272 2 1.3433823317 36.5552927676 3 1.4372884338 39.1106077938 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.504948335603672 @@ 1 2 -197.480359496784502 @@ 1 3 -197.386453394598419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.9273 % Double Excitation Contribution : 43.0727 % ||T1||/||T2|| : 1.1496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.726074 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.403481 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.164439 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.403481 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.164439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.150900 Printed all double excitations greater than 0.131260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4277 % Double Excitation Contribution : 93.5723 % ||T1||/||T2|| : 0.2621 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 | | 0.178376 | | 7 7 | 1 1 | 23 | | -0.178376 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.608501 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.258863 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.608501 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.258863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.050706 Printed all double excitations greater than 0.193466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.2509 % Double Excitation Contribution : 30.7491 % ||T1||/||T2|| : 1.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.814591 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.315428 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.139116 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.315428 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.139116 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.119649 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.119649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.166434 Printed all double excitations greater than 0.110904 -------------------------- 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 1.2856686035 34.9848223359 2 1.3822778757 37.6136943596 3 1.4226327734 38.7118069861 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.538073224964734 @@ 1 2 -197.441463952778577 @@ 1 3 -197.401109055060573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2267 % Double Excitation Contribution (+/-): 0.1768 % / 0.5965 % ||T1||/||T2|| : 11.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.822334 | | 6 6 | 1 1 | 21 | | 0.340340 | | 7 7 | 1 1 | 23 | | 0.340340 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.018332 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.020430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3179 % Double Excitation Contribution (+/-): 0.1535 % / 0.5285 % ||T1||/||T2|| : 12.0671 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 | | 0.217773 | | 3 3 | 1 1 | 13 | | 0.217773 | | 5 5 | 1 1 | 15 | | -0.504472 | | 6 6 | 1 1 | 21 | | 0.547290 | | 7 7 | 1 1 | 23 | | 0.547290 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.016559 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.016559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4853 % Double Excitation Contribution (+/-): 0.1244 % / 0.3903 % ||T1||/||T2|| : 13.9027 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 | | 0.215039 | | 3 3 | 1 1 | 13 | | -0.215039 | | 6 6 | 1 1 | 21 | | 0.671617 | | 7 7 | 1 1 | 23 | | -0.671617 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014349 ******************************************************************************* -------------------------- 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 0.6076556720 16.5351519580 2 1.2612681642 34.3208526081 3 1.7272108572 46.9997982473 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.216086156446238 @@ 2 2 -197.562473664229884 @@ 2 3 -197.096530971226457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6428 % Double Excitation Contribution : 2.3572 % ||T1||/||T2|| : 6.4360 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 | | 0.969273 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.031493 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.043232 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.031133 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.031030 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.046752 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.040213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8896 % Double Excitation Contribution : 4.1104 % ||T1||/||T2|| : 4.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.956466 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.048573 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075563 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.055982 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.040882 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.053521 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.054866 | | 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.042334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4923 % Double Excitation Contribution : 2.5077 % ||T1||/||T2|| : 6.2351 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 | | 0.981162 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.033250 | | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.036487 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.052012 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.043637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031672 ******************************************************************************* -------------------------- 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 0.5364709495 14.5981171248 2 1.2309360532 33.4954738826 3 1.6973278792 46.1866410512 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.287270878924176 @@ 2 2 -197.592805775202009 @@ 2 3 -197.126413949241055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2761 % Double Excitation Contribution (+/-): 0.1643 % / 0.5595 % ||T1||/||T2|| : 11.7110 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 | | 0.971846 | | 5 6 | 2 1 | 14 | | -0.212146 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.025961 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.022111 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8181 % Double Excitation Contribution (+/-): 0.2528 % / 0.9291 % ||T1||/||T2|| : 9.1439 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 | | 0.202191 | | 5 6 | 2 1 | 14 | | 0.960170 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024737 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021953 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029562 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022633 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.024083 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.026806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2691 % Double Excitation Contribution (+/-): 0.1536 % / 0.5772 % ||T1||/||T2|| : 11.6544 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 | | 0.966272 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.021631 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.019611 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.020470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017098 ******************************************************************************* -------------------------- 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 0.6076556720 16.5351519580 2 1.2612681642 34.3208526081 3 1.7272108572 46.9997982473 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.216086156446238 @@ 3 2 -197.562473664229884 @@ 3 3 -197.096530971226457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6428 % Double Excitation Contribution : 2.3572 % ||T1||/||T2|| : 6.4360 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 | | 0.969273 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.031493 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.043232 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.031030 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.046752 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.040213 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.031133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8896 % Double Excitation Contribution : 4.1104 % ||T1||/||T2|| : 4.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.956466 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.040882 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.053521 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.055982 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075563 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.048573 | | 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.042334 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.054866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4923 % Double Excitation Contribution : 2.5077 % ||T1||/||T2|| : 6.2351 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 | | 0.981162 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.036487 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.033250 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.052012 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.043637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031672 ******************************************************************************* -------------------------- 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 0.5364709495 14.5981171248 2 1.2309360532 33.4954738826 3 1.6973278792 46.1866410512 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.287270878924176 @@ 3 2 -197.592805775202009 @@ 3 3 -197.126413949241055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2761 % Double Excitation Contribution (+/-): 0.1643 % / 0.5595 % ||T1||/||T2|| : 11.7110 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 | | 0.971846 | | 5 7 | 2 1 | 15 | | -0.212146 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.022111 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020247 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.025961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8181 % Double Excitation Contribution (+/-): 0.2528 % / 0.9291 % ||T1||/||T2|| : 9.1439 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 | | 0.202191 | | 5 7 | 2 1 | 15 | | 0.960170 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022633 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.024083 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029562 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021953 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024737 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.026806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2691 % Double Excitation Contribution (+/-): 0.1536 % / 0.5772 % ||T1||/||T2|| : 11.6544 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 | | 0.966272 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.021631 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.019611 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.020470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017098 ******************************************************************************* -------------------------- 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 1.3433821105 36.5552867485 2 1.4679126934 39.9439362864 3 1.4840521377 40.3831129076 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.480359717981884 @@ 4 2 -197.355829135054279 @@ 4 3 -197.339689690703921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6104 % Double Excitation Contribution : 96.3896 % ||T1||/||T2|| : 0.1935 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 | | -0.133686 | | 7 6 | 1 1 | 8 | | -0.133686 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.912096 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.204953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.038002 Printed all double excitations greater than 0.196356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1014 % Double Excitation Contribution : 1.8986 % ||T1||/||T2|| : 7.1883 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 | | -0.682644 | | 7 6 | 1 1 | 8 | | 0.682644 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011468 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005763 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009948 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009948 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005620 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005620 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006379 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006379 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011468 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009948 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009948 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012437 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011725 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011725 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005763 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005620 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005620 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006379 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006379 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011725 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012437 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011725 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007591 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005820 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007591 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007397 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005820 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007591 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007591 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007397 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007397 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007397 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006348 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006936 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006348 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006936 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007726 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.022669 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018746 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.022669 | | 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.005980 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006348 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014086 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013149 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011429 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006468 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006601 | | 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.005980 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007726 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010655 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007726 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006348 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011429 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006468 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006601 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010655 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007726 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.022669 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014086 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018746 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022669 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013149 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007904 | | 5 6 3 1 | 3 1 1 1 | 8 1 | 633 | 0.005612 | | 5 6 3 1 | 6 1 1 1 | 11 1 | 636 | 0.005612 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006869 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007729 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007729 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006364 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005902 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005902 | | 7 5 1 2 | 1 1 1 1 | 1 5 | 702 | -0.005612 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007904 | | 7 5 1 2 | 1 5 1 1 | 1 9 | 778 | 0.005612 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006869 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007729 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005902 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006364 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007729 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005902 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007290 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007290 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007290 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007290 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.022520 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.011861 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016266 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.018951 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008053 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.022955 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007082 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005996 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013206 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023662 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009820 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023662 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013206 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016266 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009820 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007082 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005996 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013206 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.018951 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008053 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.022520 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.022955 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.011861 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013206 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009589 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005588 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008685 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007162 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.024647 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009590 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.014881 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005588 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008685 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.024647 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.014881 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008685 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007162 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.005512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7836 % Double Excitation Contribution : 5.2164 % ||T1||/||T2|| : 4.2627 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 | | 0.675359 | | 7 6 | 1 1 | 8 | | 0.675359 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.168733 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.047848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194714 Printed all double excitations greater than 0.045679 ******************************************************************************* -------------------------- 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 1.3088492758 35.6156005163 2 1.4226333440 38.7118225126 3 1.4716878662 40.0466639643 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.514892552655937 @@ 4 2 -197.401108484474094 @@ 4 3 -197.352053962239182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5042 % Double Excitation Contribution (+/-): 0.2133 % / 89.2825 % ||T1||/||T2|| : 0.3426 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 | | 0.227225 | | 7 6 | 1 1 | 8 | | -0.227225 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.885485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.064820 Printed all double excitations greater than 0.189204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4853 % Double Excitation Contribution (+/-): 0.1244 % / 0.3903 % ||T1||/||T2|| : 13.9029 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 | | 0.215042 | | 3 2 | 1 1 | 3 | | 0.215042 | | 6 7 | 1 1 | 10 | | 0.671616 | | 7 6 | 1 1 | 8 | | 0.671616 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005467 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003973 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005010 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.007705 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005386 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004946 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004530 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004296 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003198 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005467 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004530 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004296 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004946 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007416 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003950 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005726 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003973 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005010 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.007705 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005386 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003198 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005726 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007416 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003950 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003691 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003691 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003616 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004067 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003616 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003238 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004295 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003450 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004295 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003238 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003450 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010970 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009443 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004617 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007047 | | 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003130 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003116 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007129 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006161 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006362 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003830 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005724 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003506 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003411 | | 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003130 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005409 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003793 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003116 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003830 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005724 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003506 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003411 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005409 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003793 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007047 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007129 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006161 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009443 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010970 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004617 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006362 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004883 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003307 | | 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.002921 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003773 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.002931 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004883 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003307 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003773 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.002931 | | 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.002921 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003536 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003162 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003536 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.010290 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010038 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005683 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003773 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007492 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007698 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003564 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008643 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010646 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003130 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003747 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011617 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004667 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011617 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006470 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003773 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007492 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004667 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003130 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006470 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007698 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003564 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.010290 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010038 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008643 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010646 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005683 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003747 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003469 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.004607 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.002991 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003553 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009941 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003469 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005376 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009941 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005376 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004607 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.002991 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.002870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7291 % Double Excitation Contribution (+/-): 0.1604 % / 1.1105 % ||T1||/||T2|| : 8.8139 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 | | -0.683274 | | 7 6 | 1 1 | 8 | | 0.683274 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.074840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022547 ******************************************************************************* -------------------------- 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 1.0759943029 29.2792943829 2 1.3096515061 35.6374303147 3 1.4239108607 38.7465855099 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.747747525576784 @@ 5 2 -197.514090322303133 @@ 5 3 -197.399830967789683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1826 % Double Excitation Contribution : 2.8174 % ||T1||/||T2|| : 5.8731 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 | | 0.949676 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.070373 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.037202 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.066477 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.035109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7953 % Double Excitation Contribution : 2.2047 % ||T1||/||T2|| : 6.6602 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 | | -0.696112 | | 3 7 | 1 1 | 24 | | 0.696112 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045218 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8530 % Double Excitation Contribution : 3.1470 % ||T1||/||T2|| : 5.5476 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 | | 0.632337 | | 3 7 | 1 1 | 24 | | 0.632337 | | 5 1 | 1 2 | 7 | | -0.210520 | | 5 1 | 2 2 | 8 | | -0.300934 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.038568 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038568 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.043056 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.043056 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.037466 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.037466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035480 ******************************************************************************* -------------------------- 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 0.9319181475 25.3587827643 2 1.2029288998 32.7333604709 3 1.2634138643 34.3792400787 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.891823680922300 @@ 5 2 -197.620812928598554 @@ 5 3 -197.560327964103351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3814 % Double Excitation Contribution (+/-): 0.1443 % / 0.4743 % ||T1||/||T2|| : 12.6748 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 | | 0.968722 | | 5 1 | 2 2 | 8 | | -0.223030 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4737 % Double Excitation Contribution (+/-): 0.1556 % / 0.3706 % ||T1||/||T2|| : 13.7483 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 | | 0.682275 | | 3 7 | 1 1 | 24 | | 0.682275 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.008602 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.003961 | | 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | 0.003961 | | 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003085 | | 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | 0.003085 | | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.012854 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.012854 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.011227 | | 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | -0.011227 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.008602 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.005242 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.006746 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.009325 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.007250 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | 0.005242 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.006746 | | 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003565 | | 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004899 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.009325 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.007250 | | 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | 0.003565 | | 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | 0.004899 | | 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.005315 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | -0.003890 | | 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.004283 | | 5 3 1 3 | 5 1 2 1 | 11 13 | (-) 311 | 0.003728 | | 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.006243 | | 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.003890 | | 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | -0.005315 | | 5 5 1 5 | 1 1 2 1 | 7 15 | (-) 357 | 0.003728 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | 0.004283 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 429 | 0.003111 | | 5 5 1 5 | 6 4 1 1 | 6 18 | (-) 431 | 0.003111 | | 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.004925 | | 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | -0.004925 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003923 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.003693 | | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.010282 | | 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.003531 | | 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.005531 | | 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.003386 | | 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | 0.004514 | | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.003098 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013637 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003923 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | 0.003693 | | 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.003690 | | 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.004514 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.011728 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.003098 | | 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | 0.003531 | | 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | 0.005531 | | 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | -0.003386 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.010282 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013637 | | 2 2 5 1 | 2 1 1 1 | 13 1 | (-) 613 | 0.003014 | | 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005137 | | 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.004136 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.010480 | | 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.010463 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.012392 | | 2 1 5 2 | 2 2 1 1 | 13 6 | (-) 708 | -0.004593 | | 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | -0.004668 | | 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.005093 | | 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.005815 | | 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.004279 | | 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.004279 | | 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.007481 | | 1 6 6 5 | 1 2 1 1 | 14 12 | (+) 823 | 0.003264 | | 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | -0.005246 | | 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.005246 | | 6 5 1 6 | 1 1 2 1 | 3 13 | (-) 831 | 0.003102 | | 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.003765 | | 5 5 2 6 | 1 3 1 1 | 5 15 | (-) 871 | 0.003437 | | 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.004253 | | 2 5 5 6 | 2 3 1 1 | 13 15 | (-) 879 | -0.004004 | | 6 8 1 7 | 1 1 1 1 | 1 19 | (-) 943 | 0.003765 | | 4 3 6 1 | 1 1 1 1 | 14 1 | (-) 975 | 0.003014 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | 0.005137 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | -0.004136 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.010480 | | 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.010463 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.012392 | | 4 1 6 3 | 1 2 1 1 | 14 7 | (-) 1089 | -0.004593 | | 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | -0.004668 | | 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | -0.005093 | | 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | -0.004279 | | 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | 0.005815 | | 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | -0.004279 | | 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | -0.005246 | | 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | 0.007481 | | 1 7 7 5 | 1 2 1 1 | 15 12 | (+) 1185 | 0.003264 | | 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | 0.005246 | | 7 8 1 6 | 1 1 2 1 | 3 13 | (-) 1192 | 0.003102 | | 7 5 1 7 | 1 1 1 1 | 1 14 | (-) 1209 | 0.003765 | | 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | 0.003765 | | 5 5 3 7 | 1 3 1 1 | 6 16 | (-) 1252 | 0.003437 | | 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | -0.004253 | | 4 5 6 7 | 1 3 1 1 | 14 16 | (-) 1260 | -0.004004 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | 0.006243 | | 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | 0.011728 | | 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | -0.003690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.002902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3210 % Double Excitation Contribution (+/-): 0.1711 % / 0.5079 % ||T1||/||T2|| : 12.0944 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 | | 0.697059 | | 3 7 | 1 1 | 24 | | -0.697059 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.009425 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.004001 | | 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | -0.004001 | | 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003395 | | 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | -0.003395 | | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.012457 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.012457 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.012574 | | 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.012574 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.009425 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.007030 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.007284 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.008974 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.010677 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.007030 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | -0.007284 | | 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004572 | | 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005361 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.008974 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.010677 | | 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | -0.004572 | | 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | -0.005361 | | 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.006038 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | 0.007800 | | 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.004318 | | 5 3 1 3 | 5 1 2 1 | 11 13 | (+) 311 | -0.003312 | | 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.003377 | | 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.007800 | | 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | 0.006038 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | -0.004318 | | 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.006429 | | 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | 0.006429 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.004446 | | 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.009774 | | 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.003823 | | 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.005920 | | 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.004011 | | 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | -0.004111 | | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015807 | | 1 6 5 6 | 4 1 1 1 | 20 21 | (-) 520 | 0.003322 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015048 | | 5 7 1 7 | 1 1 1 1 | 1 23 | (-) 551 | 0.003657 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.004446 | | 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.004696 | | 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.004111 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.004119 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015807 | | 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | -0.003823 | | 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | -0.005920 | | 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | 0.004011 | | 1 7 5 7 | 2 1 1 1 | 18 23 | (-) 568 | -0.003322 | | 2 7 6 7 | 1 2 1 1 | 22 24 | (-) 597 | -0.003657 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015048 | | 2 2 5 1 | 2 1 1 1 | 13 1 | (-) 613 | 0.003308 | | 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005118 | | 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.004620 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.012600 | | 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.010475 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.014935 | | 2 1 5 2 | 2 2 1 1 | 13 6 | (-) 708 | -0.005426 | | 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | -0.005382 | | 1 1 6 2 | 2 1 1 1 | 15 5 | (-) 691 | -0.003328 | | 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.005628 | | 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.005564 | | 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.004907 | | 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.004595 | | 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.008949 | | 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | -0.005947 | | 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.004018 | | 6 5 1 6 | 1 1 2 1 | 3 13 | (-) 831 | 0.003413 | | 6 5 1 6 | 2 3 2 1 | 4 15 | (-) 870 | 0.003896 | | 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.004075 | | 5 5 2 6 | 1 3 1 1 | 5 15 | (-) 871 | 0.003926 | | 5 5 2 6 | 3 3 1 1 | 7 15 | (-) 873 | -0.003692 | | 5 5 2 6 | 6 3 1 1 | 10 15 | (-) 876 | 0.004019 | | 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.004435 | | 2 5 5 6 | 2 3 1 1 | 13 15 | (-) 879 | -0.004971 | | 4 5 7 6 | 1 3 1 1 | 19 15 | (+) 885 | -0.005416 | | 4 5 7 6 | 1 3 1 1 | 19 15 | (-) 885 | 0.004610 | | 2 8 5 7 | 2 1 1 1 | 13 19 | (-) 955 | -0.003304 | | 4 3 6 1 | 1 1 1 1 | 14 1 | (-) 975 | -0.003308 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | -0.005118 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | 0.004620 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.012600 | | 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | -0.010475 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014935 | | 4 1 6 3 | 1 2 1 1 | 14 7 | (-) 1089 | 0.005426 | | 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.005382 | | 1 1 7 3 | 2 1 1 1 | 16 6 | (-) 1072 | 0.003328 | | 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | 0.005628 | | 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | 0.004595 | | 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | -0.005564 | | 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | 0.004907 | | 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | 0.004018 | | 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | -0.008949 | | 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | -0.005947 | | 7 8 1 6 | 1 1 2 1 | 3 13 | (-) 1192 | -0.003413 | | 7 5 1 7 | 2 3 2 1 | 4 16 | (-) 1250 | -0.003896 | | 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | -0.004075 | | 8 5 2 7 | 1 3 1 1 | 5 16 | (-) 1251 | -0.004019 | | 5 5 3 7 | 1 3 1 1 | 6 16 | (-) 1252 | -0.003926 | | 5 5 3 7 | 3 3 1 1 | 8 16 | (-) 1254 | -0.003692 | | 3 5 5 7 | 2 3 1 1 | 13 16 | (-) 1259 | -0.004610 | | 4 5 6 7 | 1 1 1 1 | 14 14 | (-) 1222 | 0.003304 | | 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.004435 | | 4 5 6 7 | 1 3 1 1 | 14 16 | (-) 1260 | 0.004971 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | -0.003377 | | 3 2 6 3 | 1 1 1 1 | 8 5 | (+) 1374 | -0.003312 | | 8 7 1 6 | 1 1 1 1 | 1 8 | (-) 1400 | 0.003495 | | 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | -0.004119 | | 6 7 3 6 | 1 1 1 1 | 5 8 | (-) 1404 | -0.003803 | | 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | 0.004696 | | 4 7 5 6 | 1 1 1 1 | 7 8 | (-) 1406 | 0.004021 | | 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | -0.009774 | | 2 7 7 6 | 1 1 1 1 | 10 8 | (-) 1409 | -0.003719 | | 8 6 1 7 | 1 1 1 1 | 1 10 | (-) 1422 | -0.003495 | | 7 6 2 7 | 1 1 1 1 | 3 10 | (-) 1424 | 0.003803 | | 4 6 5 7 | 1 1 1 1 | 7 10 | (-) 1428 | -0.004021 | | 3 6 6 7 | 1 1 1 1 | 8 10 | (-) 1429 | 0.003719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.003296 ******************************************************************************* -------------------------- 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 1.0148430464 27.6152840490 2 1.3391115800 36.4390797038 3 1.4647239882 39.8571672052 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.808898782019952 @@ 6 2 -197.484630248426100 @@ 6 3 -197.359017840211351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3511 % Double Excitation Contribution : 4.6489 % ||T1||/||T2|| : 4.5289 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 | | 0.955835 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.070827 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.100008 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063208 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.073338 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7579 % Double Excitation Contribution : 3.2421 % ||T1||/||T2|| : 5.4630 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 | | 0.965725 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.038312 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.045279 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043321 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.054611 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.043071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9835 % Double Excitation Contribution : 3.0165 % ||T1||/||T2|| : 5.6702 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 | | 0.958479 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.045277 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.043605 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.044782 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.041033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034736 ******************************************************************************* -------------------------- 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 0.9571930265 26.0465472078 2 1.3269764760 36.1088667247 3 1.4147708879 38.4978741988 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.866548801917162 @@ 6 2 -197.496765352487898 @@ 6 3 -197.408970940573937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9404 % Double Excitation Contribution (+/-): 0.1834 % / 0.8762 % ||T1||/||T2|| : 9.6630 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 | | 0.968681 | | 5 2 | 2 1 | 6 | | -0.213302 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.039716 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.030614 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.023776 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034000 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1252 % Double Excitation Contribution (+/-): 0.1809 % / 0.6939 % ||T1||/||T2|| : 10.6448 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 | | 0.979759 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.025553 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.019228 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.019277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1183 % Double Excitation Contribution (+/-): 0.2224 % / 0.6594 % ||T1||/||T2|| : 10.6025 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 | | 0.963669 | | 5 2 | 2 1 | 6 | | 0.204018 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.027950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018780 ******************************************************************************* -------------------------- 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 1.0148430464 27.6152840490 2 1.3391115800 36.4390797038 3 1.4647239882 39.8571672052 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.808898782019952 @@ 7 2 -197.484630248426100 @@ 7 3 -197.359017840211351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3511 % Double Excitation Contribution : 4.6489 % ||T1||/||T2|| : 4.5289 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 | | 0.955835 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.070827 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.100008 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063208 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.073338 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7579 % Double Excitation Contribution : 3.2421 % ||T1||/||T2|| : 5.4630 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 | | 0.965725 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.038312 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.045279 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.054611 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043321 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.043071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9835 % Double Excitation Contribution : 3.0165 % ||T1||/||T2|| : 5.6702 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 | | 0.958479 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.045277 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.043605 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.044782 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.041033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034736 ******************************************************************************* -------------------------- 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 0.9571930265 26.0465472078 2 1.3269764760 36.1088667247 3 1.4147708879 38.4978741988 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.866548801917162 @@ 7 2 -197.496765352487898 @@ 7 3 -197.408970940573937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9404 % Double Excitation Contribution (+/-): 0.1834 % / 0.8762 % ||T1||/||T2|| : 9.6630 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 | | 0.968681 | | 5 3 | 2 1 | 7 | | -0.213302 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.039716 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.030614 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.023776 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034000 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1252 % Double Excitation Contribution (+/-): 0.1809 % / 0.6939 % ||T1||/||T2|| : 10.6448 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 | | 0.979759 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.025553 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.019228 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.019277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1183 % Double Excitation Contribution (+/-): 0.2224 % / 0.6594 % ||T1||/||T2|| : 10.6025 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 | | 0.963669 | | 5 3 | 2 1 | 7 | | 0.204018 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.027950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018780 ******************************************************************************* -------------------------- 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 1.3031734713 35.4611540206 2 1.3096515061 35.6374303133 3 1.6042673646 43.6543356328 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.520568357109113 @@ 8 2 -197.514090322352416 @@ 8 3 -197.219474463870711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7047 % Double Excitation Contribution : 2.2953 % ||T1||/||T2|| : 6.5243 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 | | 0.695049 | | 3 6 | 1 1 | 8 | | -0.695049 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.035932 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.035932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7953 % Double Excitation Contribution : 2.2047 % ||T1||/||T2|| : 6.6602 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 | | 0.696112 | | 3 6 | 1 1 | 8 | | 0.696112 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029881 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8705 % Double Excitation Contribution : 99.1295 % ||T1||/||T2|| : 0.0937 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 | | 0.038192 | | 3 6 | 1 1 | 8 | | -0.038192 | | 6 3 | 1 1 | 5 | | 0.052630 | | 7 2 | 1 1 | 3 | | -0.052630 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.670660 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.670659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.018660 Printed all double excitations greater than 0.199128 ******************************************************************************* -------------------------- 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 1.2634136260 34.3792335926 2 1.3030727610 35.4584135536 3 1.6102106940 43.8160618526 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.560328202460909 @@ 8 2 -197.520669067421522 @@ 8 3 -197.213531134470770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3210 % Double Excitation Contribution (+/-): 0.1711 % / 0.5079 % ||T1||/||T2|| : 12.0943 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 | | 0.697059 | | 3 6 | 1 1 | 8 | | 0.697059 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009426 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009426 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004572 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005361 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004572 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005361 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003395 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.004001 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004001 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003395 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.008973 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.010676 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012574 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012574 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007029 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007284 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007029 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.007284 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.012456 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.012456 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.008973 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.010676 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.007997 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.005841 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003312 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003376 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.005841 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.007997 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006429 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006429 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.012013 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007802 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.003808 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007802 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004118 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012013 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007700 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.004870 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.004870 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.009775 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.007700 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005486 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004061 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004545 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004458 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005486 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004061 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004545 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.003808 | | 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.003308 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005119 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004620 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.012600 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014932 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005386 | | 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003327 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010475 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005432 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005627 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004907 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005564 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004595 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005947 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008948 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004018 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003412 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003896 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.004075 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003692 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003926 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004019 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.004437 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004972 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005415 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.004610 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003304 | | 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.003308 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005119 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004620 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.012600 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010475 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.014932 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.005432 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.005386 | | 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | -0.003327 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005627 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005564 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004595 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004907 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008948 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004018 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005947 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003412 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.004075 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003896 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003926 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004019 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003692 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.004437 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004972 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003304 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.004610 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003376 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003312 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011067 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.004118 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007596 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004458 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.009775 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.006459 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003495 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004201 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003323 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.004446 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004020 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003495 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003323 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004446 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004020 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006459 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004201 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007596 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.003296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2218 % Double Excitation Contribution (+/-): 0.2118 % / 0.5664 % ||T1||/||T2|| : 11.2916 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 | | 0.700154 | | 3 6 | 1 1 | 8 | | -0.700154 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009478 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009478 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005052 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005868 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005052 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005868 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004010 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004010 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.009579 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.011701 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012979 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012979 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007718 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008104 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007718 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008104 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.012997 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.012997 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.009579 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.011701 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008532 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006176 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003579 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006176 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008532 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006883 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006883 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003535 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014889 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008187 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003701 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004458 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003535 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008187 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005106 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014889 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004057 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.008742 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004057 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010943 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008742 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005655 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004468 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004399 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004638 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005655 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004468 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004399 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004458 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004992 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004685 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.013042 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.009481 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004356 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010709 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004092 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003893 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005879 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004875 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005733 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004875 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004246 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009953 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004246 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004020 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003884 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003669 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003884 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.008761 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009127 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003895 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011435 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.009598 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004191 | | 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.003855 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004992 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004685 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.013042 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010709 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.009481 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004092 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004356 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003893 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005879 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005733 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004875 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004875 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009953 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004246 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004246 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004020 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003669 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003884 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003884 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009127 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.009598 | | 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.003855 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003895 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003579 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.011723 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005106 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010670 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004638 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010943 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005377 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003535 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.003968 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003701 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004556 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004057 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003535 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004556 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004057 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005377 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.003968 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010670 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.003529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4780 % Double Excitation Contribution (+/-): 0.2155 % / 96.3066 % ||T1||/||T2|| : 0.1898 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 | | 0.054101 | | 3 6 | 1 1 | 8 | | 0.054101 | | 6 3 | 1 1 | 5 | | 0.117951 | | 7 2 | 1 1 | 3 | | 0.117952 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.661040 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.661041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.037299 Printed all double excitations greater than 0.196491 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 : -198.8237418284402906 Iter. 1: Coupled cluster CC3 energy : -198.8279069097608271 Iter. 2: Coupled cluster CC3 energy : -198.8278167673817336 Iter. 3: Coupled cluster CC3 energy : -198.8278924765438660 Iter. 4: Coupled cluster CC3 energy : -198.8278911700758442 Iter. 5: Coupled cluster CC3 energy : -198.8278898692729513 Iter. 6: Coupled cluster CC3 energy : -198.8278899292421329 Iter. 7: Coupled cluster CC3 energy : -198.8278899387606771 CC3 energy converged to within 0.10D-07 is -198.827889938761 Final 2-norm of the CC vector function: 1.14706930D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4605857228 Total RSTAR energy: -198.8237418284 Total CC3 energy: -198.8278899388 +--------------------------------------------+ ! 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= 1.437288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2091887504 32.9036996705 2 1.2201373838 33.2016271407 3 1.4086036038 38.3300538633 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.618701188324252 @@ 1 2 -197.607752554916374 @@ 1 3 -197.419286334934128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6014 % Double Excitation Contribution : 98.3986 % ||T1||/||T2|| : 0.1276 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 | | 0.088583 | | 7 7 | 1 1 | 23 | | -0.088583 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.634318 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.259749 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.634318 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.259749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.025310 Printed all double excitations greater than 0.198392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1164 % Double Excitation Contribution : 80.8836 % ||T1||/||T2|| : 0.4862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.415053 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.568522 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.230751 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.568522 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.230751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.087445 Printed all double excitations greater than 0.179871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2800 % Double Excitation Contribution : 12.7200 % ||T1||/||T2|| : 2.6195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.911314 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.158848 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.072142 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.158848 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.072142 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.103490 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.089466 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.085874 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.085874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.186848 Printed all double excitations greater than 0.071330 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= 1.408604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.209957 32.924603 2 1.220775 33.218991 3 1.408675 38.331988 Converged root to diff. -0.000071 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.419215257623080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6092 % Double Excitation Contribution : 98.3908 % ||T1||/||T2|| : 0.1279 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 | | 0.088802 | | 7 7 | 1 1 | 23 | | -0.088802 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.634195 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.259844 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.634195 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.259844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.025371 Printed all double excitations greater than 0.198384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2255 % Double Excitation Contribution : 80.7745 % ||T1||/||T2|| : 0.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.416271 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.568061 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.230653 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.568061 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.230653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.087694 Printed all double excitations greater than 0.179749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2464 % Double Excitation Contribution : 12.7536 % ||T1||/||T2|| : 2.6155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.911149 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.159303 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.072342 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.159303 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.072342 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.103401 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.089408 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.085967 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.085967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.186812 Printed all double excitations greater than 0.071424 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= 1.220775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214760 33.055302 2 1.224758 33.327361 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= 1.224758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214668 33.052807 2 1.224681 33.325260 Converged root to diff. 0.000077 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.603209143448282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6776 % Double Excitation Contribution : 98.3224 % ||T1||/||T2|| : 0.1306 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 | | 0.090702 | | 7 7 | 1 1 | 23 | | -0.090702 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.633388 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.260381 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.633388 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.260381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.025904 Printed all double excitations greater than 0.198315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9278 % Double Excitation Contribution : 80.0722 % ||T1||/||T2|| : 0.4989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.423938 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.565106 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.229986 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.565106 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.229986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.089281 Printed all double excitations greater than 0.178966 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.214668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214908 33.059339 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.214908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214903 33.059189 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.612987071354070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6782 % Double Excitation Contribution : 98.3218 % ||T1||/||T2|| : 0.1306 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 | | 0.090719 | | 7 7 | 1 1 | 23 | | -0.090719 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.633374 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.260391 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.633374 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.260391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.025909 Printed all double excitations greater than 0.198315 -------------------------- 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= 1.422633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2868742583 35.0176298717 2 1.3825179090 37.6202259990 3 1.4226546034 38.7124010116 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.541015680490119 @@ 1 2 -197.445372029758914 @@ 1 3 -197.405235335346930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1568 % Double Excitation Contribution (+/-): 0.1937 % / 0.6496 % ||T1||/||T2|| : 10.8439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.819292 | | 6 6 | 1 1 | 21 | | 0.342037 | | 7 7 | 1 1 | 23 | | 0.342037 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019396 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2511 % Double Excitation Contribution (+/-): 0.1643 % / 0.5846 % ||T1||/||T2|| : 11.5120 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 | | 0.221222 | | 3 3 | 1 1 | 13 | | 0.221222 | | 5 5 | 1 1 | 15 | | -0.505794 | | 6 6 | 1 1 | 21 | | 0.544459 | | 7 7 | 1 1 | 23 | | 0.544459 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.018448 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4429 % Double Excitation Contribution (+/-): 0.1378 % / 0.4192 % ||T1||/||T2|| : 13.3608 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 | | 0.221176 | | 3 3 | 1 1 | 13 | | -0.221176 | | 6 6 | 1 1 | 21 | | 0.669462 | | 7 7 | 1 1 | 23 | | -0.669462 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014927 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= 1.422655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.286874 35.017630 2 1.382518 37.620226 3 1.422655 38.712401 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.405235325969869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1568 % Double Excitation Contribution (+/-): 0.1937 % / 0.6496 % ||T1||/||T2|| : 10.8439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.819292 | | 6 6 | 1 1 | 21 | | 0.342037 | | 7 7 | 1 1 | 23 | | 0.342037 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019396 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2511 % Double Excitation Contribution (+/-): 0.1643 % / 0.5846 % ||T1||/||T2|| : 11.5120 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 | | 0.221222 | | 3 3 | 1 1 | 13 | | 0.221222 | | 5 5 | 1 1 | 15 | | -0.505794 | | 6 6 | 1 1 | 21 | | 0.544459 | | 7 7 | 1 1 | 23 | | 0.544459 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.018448 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4429 % Double Excitation Contribution (+/-): 0.1378 % / 0.4192 % ||T1||/||T2|| : 13.3608 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 | | 0.221176 | | 3 3 | 1 1 | 13 | | -0.221176 | | 6 6 | 1 1 | 21 | | 0.669462 | | 7 7 | 1 1 | 23 | | -0.669462 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014927 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= 1.382518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.286870 35.017504 2 1.382520 37.620279 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.445370088658080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1573 % Double Excitation Contribution (+/-): 0.1935 % / 0.6492 % ||T1||/||T2|| : 10.8473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.819291 | | 6 6 | 1 1 | 21 | | 0.342050 | | 7 7 | 1 1 | 23 | | 0.342050 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019391 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2515 % Double Excitation Contribution (+/-): 0.1642 % / 0.5843 % ||T1||/||T2|| : 11.5156 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 | | 0.221197 | | 3 3 | 1 1 | 13 | | 0.221197 | | 5 5 | 1 1 | 15 | | -0.505848 | | 6 6 | 1 1 | 21 | | 0.544448 | | 7 7 | 1 1 | 23 | | 0.544448 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.018432 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017303 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.286870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.286858 35.017188 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.541031920062551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1585 % Double Excitation Contribution (+/-): 0.1932 % / 0.6483 % ||T1||/||T2|| : 10.8551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.819320 | | 6 6 | 1 1 | 21 | | 0.342046 | | 7 7 | 1 1 | 23 | | 0.342046 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019374 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018347 ******************************************************************************* -------------------------- 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= 1.727211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6084523163 16.5568297515 2 1.2622887932 34.3486253346 3 1.7256950708 46.9585516010 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.219437622489721 @@ 2 2 -197.565601145599601 @@ 2 3 -197.102194867954267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4346 % Double Excitation Contribution : 2.5654 % ||T1||/||T2|| : 6.1628 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 | | 0.967343 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032931 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044935 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032565 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032695 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.051081 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1314 % Double Excitation Contribution : 4.8686 % ||T1||/||T2|| : 4.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.950526 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.052741 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.084640 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.063301 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.044379 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062915 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.061240 | | 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.047665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195071 Printed all double excitations greater than 0.044130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0717 % Double Excitation Contribution : 2.9283 % ||T1||/||T2|| : 5.7575 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 | | 0.978752 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.048766 | | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.039302 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.057076 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.045772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034225 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= 1.725695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608452 16.556820 2 1.262288 34.348597 3 1.725695 46.958557 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.102194672723698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4346 % Double Excitation Contribution : 2.5654 % ||T1||/||T2|| : 6.1628 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 | | 0.967344 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032931 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044935 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032565 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032695 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.051081 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1314 % Double Excitation Contribution : 4.8686 % ||T1||/||T2|| : 4.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.950527 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.052741 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.084640 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.063301 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.044379 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062915 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.061240 | | 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.047665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195071 Printed all double excitations greater than 0.044130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0717 % Double Excitation Contribution : 2.9283 % ||T1||/||T2|| : 5.7575 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 | | 0.978752 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.048766 | | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.039302 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.057076 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.045772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034225 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= 1.262288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608423 16.556041 2 1.262179 34.345641 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= 1.262179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608423 16.556041 2 1.262179 34.345639 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.565710879822944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4524 % Double Excitation Contribution : 2.5476 % ||T1||/||T2|| : 6.1849 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 | | 0.967545 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032792 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044813 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032418 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032529 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.050756 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197436 Printed all double excitations greater than 0.031922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2093 % Double Excitation Contribution : 4.7907 % ||T1||/||T2|| : 4.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.951191 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.052342 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.083723 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.062525 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.044031 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.061896 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.060611 | | 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.047177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195150 Printed all double excitations greater than 0.043775 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608422 16.556015 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.219467556377651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4730 % Double Excitation Contribution : 2.5270 % ||T1||/||T2|| : 6.2107 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 | | 0.967769 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032632 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044671 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032256 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032341 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.050370 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031793 ******************************************************************************* -------------------------- 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= 1.697328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5374001281 14.6234013592 2 1.2321152354 33.5275610604 3 1.6958970100 46.1477051188 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.290489810696755 @@ 2 2 -197.595774703397893 @@ 2 3 -197.131992928792442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2117 % Double Excitation Contribution (+/-): 0.1759 % / 0.6124 % ||T1||/||T2|| : 11.2184 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 | | 0.970472 | | 5 6 | 2 1 | 14 | | -0.216732 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027387 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024452 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6041 % Double Excitation Contribution (+/-): 0.2930 % / 1.1029 % ||T1||/||T2|| : 8.4046 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 | | 0.210441 | | 5 6 | 2 1 | 14 | | 0.956271 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.027392 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024493 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024339 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033481 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024271 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.029553 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.030029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1239 % Double Excitation Contribution (+/-): 0.1736 % / 0.7025 % ||T1||/||T2|| : 10.6368 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 | | 0.965071 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.030852 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.021469 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.021448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018720 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= 1.695897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537399 14.623378 2 1.232113 33.527498 3 1.695897 46.147697 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 -197.131993232102332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2117 % Double Excitation Contribution (+/-): 0.1759 % / 0.6124 % ||T1||/||T2|| : 11.2184 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 | | 0.970473 | | 5 6 | 2 1 | 14 | | -0.216730 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027387 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024452 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6041 % Double Excitation Contribution (+/-): 0.2930 % / 1.1029 % ||T1||/||T2|| : 8.4046 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 | | 0.210437 | | 5 6 | 2 1 | 14 | | 0.956272 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.027392 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024493 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024339 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033481 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024271 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.029553 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.030029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1239 % Double Excitation Contribution (+/-): 0.1736 % / 0.7025 % ||T1||/||T2|| : 10.6368 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 | | 0.965071 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.030852 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.021469 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.021448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018720 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= 1.232113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537367 14.622508 2 1.231979 33.523866 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= 1.231979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537367 14.622506 2 1.231979 33.523861 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.595910683621128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2175 % Double Excitation Contribution (+/-): 0.1749 % / 0.6077 % ||T1||/||T2|| : 11.2602 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 | | 0.970632 | | 5 6 | 2 1 | 14 | | -0.216159 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027255 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024252 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6257 % Double Excitation Contribution (+/-): 0.2890 % / 1.0853 % ||T1||/||T2|| : 8.4715 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 | | 0.209322 | | 5 6 | 2 1 | 14 | | 0.956723 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.027133 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024206 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024012 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033079 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024116 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.028981 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.029720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023446 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537365 14.622434 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.290525358696925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2246 % Double Excitation Contribution (+/-): 0.1737 % / 0.6018 % ||T1||/||T2|| : 11.3120 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 | | 0.970818 | | 5 6 | 2 1 | 14 | | -0.215501 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027090 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.023995 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017612 ******************************************************************************* -------------------------- 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= 1.727211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6084523163 16.5568297515 2 1.2622887932 34.3486253346 3 1.7256950708 46.9585516009 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.219437622489721 @@ 3 2 -197.565601145599601 @@ 3 3 -197.102194867954296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4346 % Double Excitation Contribution : 2.5654 % ||T1||/||T2|| : 6.1628 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 | | 0.967343 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032931 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044935 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032695 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.051081 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042629 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1314 % Double Excitation Contribution : 4.8686 % ||T1||/||T2|| : 4.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.950526 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.044379 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062915 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.063301 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.084640 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.052741 | | 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.047665 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.061240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195071 Printed all double excitations greater than 0.044130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0717 % Double Excitation Contribution : 2.9283 % ||T1||/||T2|| : 5.7575 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 | | 0.978752 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.039302 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.048766 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.057076 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.045772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034225 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= 1.725695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608452 16.556820 2 1.262288 34.348597 3 1.725695 46.958557 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.102194672723726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4346 % Double Excitation Contribution : 2.5654 % ||T1||/||T2|| : 6.1628 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 | | 0.967344 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032931 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044935 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032695 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.051081 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042629 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1314 % Double Excitation Contribution : 4.8686 % ||T1||/||T2|| : 4.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.950527 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.044379 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062915 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.063301 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.084640 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.052741 | | 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.047665 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.061240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195071 Printed all double excitations greater than 0.044130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0717 % Double Excitation Contribution : 2.9283 % ||T1||/||T2|| : 5.7575 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 | | 0.978752 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.039302 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.048766 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.057076 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.045772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034225 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= 1.262288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608423 16.556041 2 1.262179 34.345641 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= 1.262179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608423 16.556041 2 1.262179 34.345639 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.565710879822944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4524 % Double Excitation Contribution : 2.5476 % ||T1||/||T2|| : 6.1849 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 | | 0.967545 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032792 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044813 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032529 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.050756 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042449 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197436 Printed all double excitations greater than 0.031922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2093 % Double Excitation Contribution : 4.7907 % ||T1||/||T2|| : 4.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.951191 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.044031 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.061896 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.062525 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.083723 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.052342 | | 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.047177 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.060611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195150 Printed all double excitations greater than 0.043775 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608422 16.556015 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.219467556377651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4730 % Double Excitation Contribution : 2.5270 % ||T1||/||T2|| : 6.2107 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 | | 0.967769 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032632 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044671 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032341 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.050370 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042233 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031793 ******************************************************************************* -------------------------- 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= 1.697328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5374001281 14.6234013592 2 1.2321152354 33.5275610604 3 1.6958970100 46.1477051188 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.290489810696727 @@ 3 2 -197.595774703397893 @@ 3 3 -197.131992928792442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2117 % Double Excitation Contribution (+/-): 0.1759 % / 0.6124 % ||T1||/||T2|| : 11.2184 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 | | 0.970472 | | 5 7 | 2 1 | 15 | | -0.216732 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024452 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021440 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6041 % Double Excitation Contribution (+/-): 0.2930 % / 1.1029 % ||T1||/||T2|| : 8.4046 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 | | 0.210441 | | 5 7 | 2 1 | 15 | | 0.956271 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024271 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.029553 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033481 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024493 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.027392 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024339 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.030029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1239 % Double Excitation Contribution (+/-): 0.1736 % / 0.7025 % ||T1||/||T2|| : 10.6368 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 | | 0.965071 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.030852 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.021469 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.021448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018720 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= 1.695897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537399 14.623378 2 1.232113 33.527498 3 1.695897 46.147697 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 -197.131993232102360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2117 % Double Excitation Contribution (+/-): 0.1759 % / 0.6124 % ||T1||/||T2|| : 11.2184 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 | | 0.970473 | | 5 7 | 2 1 | 15 | | -0.216730 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024452 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021440 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6041 % Double Excitation Contribution (+/-): 0.2930 % / 1.1029 % ||T1||/||T2|| : 8.4046 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 | | 0.210437 | | 5 7 | 2 1 | 15 | | 0.956272 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024271 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.029553 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033481 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024493 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.027392 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024339 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.030029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1239 % Double Excitation Contribution (+/-): 0.1736 % / 0.7025 % ||T1||/||T2|| : 10.6368 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 | | 0.965071 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.030852 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.021469 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.021448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018720 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= 1.232113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537367 14.622508 2 1.231979 33.523866 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= 1.231979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537367 14.622506 2 1.231979 33.523861 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.595910683621128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2175 % Double Excitation Contribution (+/-): 0.1749 % / 0.6077 % ||T1||/||T2|| : 11.2602 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 | | 0.970632 | | 5 7 | 2 1 | 15 | | -0.216159 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024252 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021348 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6257 % Double Excitation Contribution (+/-): 0.2890 % / 1.0853 % ||T1||/||T2|| : 8.4715 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 | | 0.209322 | | 5 7 | 2 1 | 15 | | 0.956723 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024116 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.028981 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033079 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024206 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.027133 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024012 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.029720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023446 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537365 14.622434 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.290525358696925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2246 % Double Excitation Contribution (+/-): 0.1737 % / 0.6018 % ||T1||/||T2|| : 11.3120 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 | | 0.970818 | | 5 7 | 2 1 | 15 | | -0.215501 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.023995 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021232 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017612 ******************************************************************************* -------------------------- 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= 1.484052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2079146617 32.8690299537 2 1.4682853339 39.9540763510 3 1.4819941169 40.3271113111 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.619975277010809 @@ 4 2 -197.359604604846282 @@ 4 3 -197.345895821888405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8648 % Double Excitation Contribution : 99.1352 % ||T1||/||T2|| : 0.0934 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 | | -0.065088 | | 7 6 | 1 1 | 8 | | -0.065088 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.937467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.018599 Printed all double excitations greater than 0.199133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9511 % Double Excitation Contribution : 2.0489 % ||T1||/||T2|| : 6.9143 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 | | -0.680394 | | 7 6 | 1 1 | 8 | | 0.680394 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011622 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005864 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010068 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010068 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005822 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005822 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006451 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006451 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011622 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010068 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010068 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013350 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011868 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011868 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005864 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005822 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005822 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006451 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006451 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011868 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013350 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011868 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007839 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006387 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007839 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007480 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006387 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007839 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007839 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007480 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007480 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007480 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006466 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006684 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006466 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006684 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007864 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023174 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.019223 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023174 | | 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.006082 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006466 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014435 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013508 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011241 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006631 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006646 | | 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.006082 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007864 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011007 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007864 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006466 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011241 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006631 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006646 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011007 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007864 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023174 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014435 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.019223 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023174 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013508 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.008186 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007001 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007837 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007837 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006609 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005985 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005985 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.008186 | | 1 5 7 2 | 1 2 1 1 | 15 6 | 735 | 0.005997 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007001 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007837 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005985 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006609 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007837 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005985 | | 8 1 2 6 | 1 3 1 1 | 5 16 | 915 | -0.005997 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007485 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007485 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007485 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007485 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.024389 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012127 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016824 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019672 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008209 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023799 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007225 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005962 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013405 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.024601 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009999 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024601 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013405 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016824 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009999 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007225 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005962 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013405 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019672 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008209 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.024389 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023799 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012127 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013405 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010273 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006301 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010407 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007294 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027904 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010273 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015824 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010407 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027904 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015824 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010407 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007294 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010407 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.005726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7024 % Double Excitation Contribution : 3.2976 % ||T1||/||T2|| : 5.4153 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 | | 0.681013 | | 7 6 | 1 1 | 8 | | 0.681013 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.094737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036319 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= 1.481994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207971 32.870573 2 1.468285 39.954055 3 1.481994 40.327108 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.345895952516884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8652 % Double Excitation Contribution : 99.1348 % ||T1||/||T2|| : 0.0934 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 | | -0.065104 | | 7 6 | 1 1 | 8 | | -0.065104 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.937464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.018603 Printed all double excitations greater than 0.199133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9511 % Double Excitation Contribution : 2.0489 % ||T1||/||T2|| : 6.9143 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 | | -0.680394 | | 7 6 | 1 1 | 8 | | 0.680394 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011622 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005864 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010068 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010068 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005822 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005822 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006451 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006451 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011622 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010068 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010068 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013350 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011868 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011868 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005864 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005822 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005822 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006451 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006451 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011868 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013350 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011868 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007839 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006387 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007839 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007480 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006387 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007839 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007839 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007480 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007480 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007480 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006466 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006684 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006466 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006684 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007864 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023174 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.019223 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023174 | | 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.006082 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006466 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014435 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013508 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011241 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006631 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006646 | | 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.006082 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007864 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011007 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007864 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006466 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011241 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006631 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006646 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011007 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007864 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023174 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014435 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.019223 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023174 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013508 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.008186 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007001 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007837 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007837 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006609 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005985 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005985 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.008186 | | 1 5 7 2 | 1 2 1 1 | 15 6 | 735 | 0.005997 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007001 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007837 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005985 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006609 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007837 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005985 | | 8 1 2 6 | 1 3 1 1 | 5 16 | 915 | -0.005997 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007485 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007485 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007485 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007485 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.024389 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012127 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016824 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019672 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008209 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023799 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007225 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005962 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013405 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.024601 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009999 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024601 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013405 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016824 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009999 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007225 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005962 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013405 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019672 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008209 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.024389 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023799 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012127 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013405 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010273 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006301 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010407 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007294 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027904 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010273 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015824 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010407 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027904 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015824 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010407 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007294 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010407 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.005726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7021 % Double Excitation Contribution : 3.2979 % ||T1||/||T2|| : 5.4150 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 | | 0.681011 | | 7 6 | 1 1 | 8 | | 0.681011 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.094755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036320 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= 1.468285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.208347 32.880808 2 1.468279 39.953916 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.359610488951375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8667 % Double Excitation Contribution : 99.1333 % ||T1||/||T2|| : 0.0935 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 | | -0.065164 | | 7 6 | 1 1 | 8 | | -0.065164 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.937399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.018620 Printed all double excitations greater than 0.199131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9511 % Double Excitation Contribution : 2.0489 % ||T1||/||T2|| : 6.9143 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 | | -0.680394 | | 7 6 | 1 1 | 8 | | 0.680394 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011622 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005864 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010068 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010068 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005822 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005822 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006451 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006451 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011622 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010068 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010068 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013350 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011868 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011868 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005864 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005822 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005822 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006451 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006451 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011868 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013350 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011868 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007839 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006387 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007839 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007480 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006387 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007839 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007839 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007480 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007480 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007480 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006466 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006684 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006466 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006684 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007864 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023174 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.019223 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023174 | | 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.006082 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006466 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014435 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013508 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011241 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006631 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006646 | | 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.006082 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007864 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011007 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007864 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006466 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011241 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006631 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006646 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011007 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007864 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023174 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014435 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.019223 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023174 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013508 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.008186 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007001 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007837 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007837 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006609 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005985 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005985 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.008186 | | 1 5 7 2 | 1 2 1 1 | 15 6 | 735 | 0.005997 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007001 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007837 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005985 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006609 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007837 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005985 | | 8 1 2 6 | 1 3 1 1 | 5 16 | 915 | -0.005997 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007485 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007485 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007485 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007485 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.024389 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012127 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016824 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019672 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008209 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023799 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007225 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005962 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013405 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.024601 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009999 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024601 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013405 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016824 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009999 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007225 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005962 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013405 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019672 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008209 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.024389 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023799 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012127 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013405 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010273 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006301 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010407 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007294 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027904 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010273 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015824 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010407 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027904 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015824 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010407 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007294 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010407 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.005726 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.208347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.215064 33.063563 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.215064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214899 33.059097 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.214899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214904 33.059206 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.612986428598873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9183 % Double Excitation Contribution : 99.0817 % ||T1||/||T2|| : 0.0963 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 | | -0.067110 | | 7 6 | 1 1 | 8 | | -0.067110 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.936261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.019166 Printed all double excitations greater than 0.199080 ******************************************************************************* -------------------------- 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= 1.471688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1661160166 31.7316309623 2 1.4226583301 38.7125024210 3 1.4698980362 39.9979602113 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.661773922117646 @@ 4 2 -197.405231608620056 @@ 4 3 -197.357991902606216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7647 % Double Excitation Contribution (+/-): 0.2116 % / 97.0237 % ||T1||/||T2|| : 0.1686 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 | | 0.116041 | | 7 6 | 1 1 | 8 | | -0.116041 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.033255 Printed all double excitations greater than 0.197216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4425 % Double Excitation Contribution (+/-): 0.1380 % / 0.4195 % ||T1||/||T2|| : 13.3553 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 | | 0.221233 | | 3 2 | 1 1 | 3 | | 0.221233 | | 6 7 | 1 1 | 10 | | 0.669441 | | 7 6 | 1 1 | 8 | | 0.669441 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005546 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004212 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005282 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008853 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002995 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005700 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005000 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004651 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004346 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003247 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005546 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004651 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004346 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005000 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008008 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003985 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005788 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004212 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005282 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008853 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002995 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005700 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003247 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005788 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008008 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003985 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003023 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003816 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003023 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003816 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003671 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004137 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003671 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003447 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004640 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003523 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004640 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003447 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003523 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011233 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009675 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004648 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007142 | | 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003161 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003169 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007573 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006287 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006557 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003674 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005679 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003567 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003431 | | 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003161 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005573 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003851 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003169 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003674 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005679 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003567 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003431 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005573 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003851 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007142 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007573 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006287 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009675 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011233 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004648 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006557 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005058 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003369 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003818 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005058 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003369 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003818 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003641 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003244 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003641 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.011180 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010828 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005779 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003884 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007709 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007981 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003622 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008992 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011010 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003186 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003800 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.012056 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004743 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012056 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006530 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003884 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007709 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004743 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003186 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006530 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007981 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003622 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.011180 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010828 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008992 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011010 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005779 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003800 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003772 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005456 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003046 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003966 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011154 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003772 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005706 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011154 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005706 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005456 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003046 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.002987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0501 % Double Excitation Contribution (+/-): 0.1838 % / 0.7661 % ||T1||/||T2|| : 10.2115 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 | | -0.683012 | | 7 6 | 1 1 | 8 | | 0.683012 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.043631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019492 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= 1.469898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.166169 31.733082 2 1.422658 38.712481 3 1.469897 39.997942 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.357992562376950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7658 % Double Excitation Contribution (+/-): 0.2116 % / 97.0225 % ||T1||/||T2|| : 0.1687 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 | | 0.116066 | | 7 6 | 1 1 | 8 | | -0.116066 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.033262 Printed all double excitations greater than 0.197215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4425 % Double Excitation Contribution (+/-): 0.1380 % / 0.4195 % ||T1||/||T2|| : 13.3553 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 | | 0.221233 | | 3 2 | 1 1 | 3 | | 0.221233 | | 6 7 | 1 1 | 10 | | 0.669441 | | 7 6 | 1 1 | 8 | | 0.669441 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005546 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004212 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005282 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008853 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002995 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005700 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005000 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004651 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004346 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003247 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005546 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004651 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004346 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005000 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008008 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003985 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005788 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004212 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005282 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008853 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002995 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005700 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003247 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005788 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008008 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003985 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003023 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003816 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003023 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003816 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003671 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004137 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003671 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003447 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004640 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003523 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004640 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003447 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003523 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011233 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009675 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004648 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007142 | | 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003161 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003169 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007573 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006287 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006557 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003674 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005679 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003567 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003431 | | 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003161 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005573 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003851 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003169 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003674 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005679 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003567 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003431 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005573 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003851 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007142 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007573 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006287 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009675 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011233 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004648 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006557 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005058 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003369 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003818 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005058 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003369 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003818 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003641 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003244 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003641 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.011180 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010828 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005779 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003884 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007709 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007981 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003622 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008992 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011010 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003186 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003800 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.012056 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004743 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012056 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006530 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003884 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007709 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004743 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003186 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006530 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007981 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003622 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.011180 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010828 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008992 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011010 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005779 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003800 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003772 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005456 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003046 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003966 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011154 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003772 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005706 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011154 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005706 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005456 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003046 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.002987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0500 % Double Excitation Contribution (+/-): 0.1838 % / 0.7661 % ||T1||/||T2|| : 10.2112 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 | | -0.683011 | | 7 6 | 1 1 | 8 | | 0.683011 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.043638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019493 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= 1.422658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.167561 31.770953 2 1.422656 38.712444 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.405233749432540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7952 % Double Excitation Contribution (+/-): 0.2116 % / 96.9932 % ||T1||/||T2|| : 0.1696 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 | | 0.116692 | | 7 6 | 1 1 | 8 | | -0.116692 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.033438 Printed all double excitations greater than 0.197185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4430 % Double Excitation Contribution (+/-): 0.1378 % / 0.4192 % ||T1||/||T2|| : 13.3612 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 | | 0.221200 | | 3 2 | 1 1 | 3 | | 0.221200 | | 6 7 | 1 1 | 10 | | 0.669454 | | 7 6 | 1 1 | 8 | | 0.669454 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005545 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004208 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005281 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008842 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002988 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005694 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004999 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004650 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004345 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003246 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005545 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004650 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004345 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004999 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008007 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003985 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005787 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004208 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005281 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008842 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002988 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005694 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003246 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005787 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008007 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003985 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003023 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003815 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003023 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003815 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003670 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004136 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003670 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003444 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004633 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003522 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004633 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003444 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003522 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011231 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009670 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004648 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007140 | | 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003161 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003168 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007566 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006282 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006558 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003674 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005678 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003565 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003430 | | 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003161 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005570 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003850 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003168 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003674 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005678 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003565 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003430 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005570 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003850 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007140 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007566 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006282 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009670 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011231 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004648 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006558 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005056 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003368 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003817 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005056 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003368 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003817 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003639 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003243 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003639 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.011174 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010822 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005777 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003883 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007706 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007974 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003621 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008988 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011007 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003186 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003797 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.012050 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004743 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012050 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006528 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003883 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007706 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004743 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003186 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006528 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007974 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003621 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.011174 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010822 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008988 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011007 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005777 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003797 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003768 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005450 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003045 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003962 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011140 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003768 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005699 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011140 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005699 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005450 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003045 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.002985 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.167561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.174591 31.962254 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.174591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.174410 31.957326 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.174410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.174415 31.957451 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.653475202584872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9568 % Double Excitation Contribution (+/-): 0.2113 % / 96.8319 % ||T1||/||T2|| : 0.1746 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 | | 0.120078 | | 7 6 | 1 1 | 8 | | -0.120078 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.933076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.034390 Printed all double excitations greater than 0.197021 ******************************************************************************* -------------------------- 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= 1.423911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0753506736 29.2617803391 2 1.3098550649 35.6429694301 3 1.4240720477 38.7509716314 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.752539265185334 @@ 5 2 -197.518034873868999 @@ 5 3 -197.403817891105746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8642 % Double Excitation Contribution : 3.1358 % ||T1||/||T2|| : 5.5579 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 | | 0.949168 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077775 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040298 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.071063 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.036064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4936 % Double Excitation Contribution : 2.5064 % ||T1||/||T2|| : 6.2368 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 | | -0.694631 | | 3 7 | 1 1 | 24 | | 0.694631 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047125 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1157 % Double Excitation Contribution : 3.8843 % ||T1||/||T2|| : 4.9744 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 | | 0.630988 | | 3 7 | 1 1 | 24 | | 0.630988 | | 5 1 | 1 2 | 7 | | -0.211299 | | 5 1 | 2 2 | 8 | | -0.293706 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.042125 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.042125 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045848 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045848 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.054048 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.054048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039417 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= 1.424072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.075351 29.261780 2 1.309855 35.642971 3 1.424072 38.750974 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.403817805026222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8642 % Double Excitation Contribution : 3.1358 % ||T1||/||T2|| : 5.5579 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 | | 0.949168 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077775 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040298 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.071063 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.036064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4936 % Double Excitation Contribution : 2.5064 % ||T1||/||T2|| : 6.2368 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 | | -0.694631 | | 3 7 | 1 1 | 24 | | 0.694631 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047125 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1157 % Double Excitation Contribution : 3.8843 % ||T1||/||T2|| : 4.9744 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 | | 0.630988 | | 3 7 | 1 1 | 24 | | 0.630988 | | 5 1 | 1 2 | 7 | | -0.211300 | | 5 1 | 2 2 | 8 | | -0.293706 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.042125 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.042125 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045848 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045848 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.054048 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.054048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039417 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= 1.309855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.075384 29.262678 2 1.309846 35.642731 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.518043637595525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8712 % Double Excitation Contribution : 3.1288 % ||T1||/||T2|| : 5.5643 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 | | 0.949190 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077622 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040235 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.070969 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.036040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5019 % Double Excitation Contribution : 2.4981 % ||T1||/||T2|| : 6.2475 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 | | -0.694669 | | 3 7 | 1 1 | 24 | | 0.694669 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047066 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197486 Printed all double excitations greater than 0.031611 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.075384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.075450 29.264480 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.752440045587917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8847 % Double Excitation Contribution : 3.1153 % ||T1||/||T2|| : 5.5767 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 | | 0.949229 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077312 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040112 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.070795 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.035988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035301 ******************************************************************************* -------------------------- 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= 1.263414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9319039081 25.3583952911 2 1.2032291070 32.7415295233 3 1.2632729087 34.3754044797 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.895986030623305 @@ 5 2 -197.624660831756614 @@ 5 3 -197.564617030097196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3366 % Double Excitation Contribution (+/-): 0.1529 % / 0.5106 % ||T1||/||T2|| : 12.2364 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 | | 0.967741 | | 5 1 | 2 2 | 8 | | -0.226239 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3931 % Double Excitation Contribution (+/-): 0.1716 % / 0.4353 % ||T1||/||T2|| : 12.7968 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 | | 0.681526 | | 3 7 | 1 1 | 24 | | 0.681526 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.016790 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.016790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1984 % Double Excitation Contribution (+/-): 0.1934 % / 0.6082 % ||T1||/||T2|| : 11.1246 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 | | 0.696154 | | 3 7 | 1 1 | 24 | | -0.696154 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.021538 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.021538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017906 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= 1.263273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931904 25.358395 2 1.203229 32.741528 3 1.263273 34.375402 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.564617108580620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3366 % Double Excitation Contribution (+/-): 0.1529 % / 0.5106 % ||T1||/||T2|| : 12.2364 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 | | 0.967741 | | 5 1 | 2 2 | 8 | | -0.226239 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3931 % Double Excitation Contribution (+/-): 0.1716 % / 0.4353 % ||T1||/||T2|| : 12.7968 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 | | 0.681526 | | 3 7 | 1 1 | 24 | | 0.681526 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.016790 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.016790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1984 % Double Excitation Contribution (+/-): 0.1934 % / 0.6082 % ||T1||/||T2|| : 11.1246 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 | | 0.696154 | | 3 7 | 1 1 | 24 | | -0.696154 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.021538 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.021538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017906 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.203229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931920 25.358840 2 1.203222 32.741346 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.624667570143998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3370 % Double Excitation Contribution (+/-): 0.1527 % / 0.5102 % ||T1||/||T2|| : 12.2408 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 | | 0.967750 | | 5 1 | 2 2 | 8 | | -0.226211 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3937 % Double Excitation Contribution (+/-): 0.1714 % / 0.4349 % ||T1||/||T2|| : 12.8034 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 | | 0.681535 | | 3 7 | 1 1 | 24 | | 0.681535 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.016781 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.016781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015573 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.931920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931986 25.360640 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.895903528039497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3392 % Double Excitation Contribution (+/-): 0.1523 % / 0.5085 % ||T1||/||T2|| : 12.2605 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 | | 0.967811 | | 5 1 | 2 2 | 8 | | -0.225996 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016259 ******************************************************************************* -------------------------- 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= 1.464724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0150328805 27.6204496969 2 1.3402115284 36.4690108230 3 1.4648335794 39.8601493332 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.812857058266445 @@ 6 2 -197.487678410321536 @@ 6 3 -197.363056359344398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4009 % Double Excitation Contribution : 5.5991 % ||T1||/||T2|| : 4.1061 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 | | 0.950221 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075346 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.120380 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069805 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080503 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0719 % Double Excitation Contribution : 3.9281 % ||T1||/||T2|| : 4.9455 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 | | 0.962585 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.054927 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.049531 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045926 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.066958 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.044050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3453 % Double Excitation Contribution : 3.6547 % ||T1||/||T2|| : 5.1344 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 | | 0.955466 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.069811 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.046298 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.047316 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038235 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= 1.464834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015033 27.620450 2 1.340212 36.469012 3 1.464834 39.860150 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.363056323498256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4009 % Double Excitation Contribution : 5.5991 % ||T1||/||T2|| : 4.1061 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 | | 0.950221 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075346 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.120380 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069805 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080503 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0719 % Double Excitation Contribution : 3.9281 % ||T1||/||T2|| : 4.9455 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 | | 0.962585 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.054927 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.049531 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045926 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.066958 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.044050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3453 % Double Excitation Contribution : 3.6547 % ||T1||/||T2|| : 5.1344 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 | | 0.955466 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.069811 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.046298 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.047316 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038235 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= 1.340212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015031 27.620387 2 1.340180 36.468153 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.487709924874338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4247 % Double Excitation Contribution : 5.5753 % ||T1||/||T2|| : 4.1154 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 | | 0.950368 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075254 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.119882 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069662 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080317 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194345 Printed all double excitations greater than 0.047224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0929 % Double Excitation Contribution : 3.9071 % ||T1||/||T2|| : 4.9592 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 | | 0.962692 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.054377 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.049425 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045853 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.066605 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.044017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196054 Printed all double excitations greater than 0.039533 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.015031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015029 27.620347 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.812860848299465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4820 % Double Excitation Contribution : 5.5180 % ||T1||/||T2|| : 4.1379 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 | | 0.950724 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075038 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.118694 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069326 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.079854 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194404 Printed all double excitations greater than 0.046981 ******************************************************************************* -------------------------- 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= 1.414771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9580258406 26.0692092310 2 1.3283357902 36.1458555476 3 1.4148755575 38.5007224047 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.869864098183172 @@ 6 2 -197.499554148536276 @@ 6 3 -197.413014381248956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7539 % Double Excitation Contribution (+/-): 0.1977 % / 1.0484 % ||T1||/||T2|| : 8.9023 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 | | 0.966764 | | 5 2 | 2 1 | 6 | | -0.218040 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048865 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033932 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024827 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037361 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9634 % Double Excitation Contribution (+/-): 0.2042 % / 0.8323 % ||T1||/||T2|| : 9.7710 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 | | 0.978161 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028094 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.027832 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8596 % Double Excitation Contribution (+/-): 0.2572 % / 0.8832 % ||T1||/||T2|| : 9.3108 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 | | 0.961707 | | 5 2 | 2 1 | 6 | | 0.203946 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.047146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021358 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= 1.414876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.958026 26.069212 2 1.328336 36.145858 3 1.414876 38.500725 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.413014301656688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7539 % Double Excitation Contribution (+/-): 0.1977 % / 1.0484 % ||T1||/||T2|| : 8.9023 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 | | 0.966764 | | 5 2 | 2 1 | 6 | | -0.218040 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048865 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033932 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024827 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037361 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9634 % Double Excitation Contribution (+/-): 0.2042 % / 0.8323 % ||T1||/||T2|| : 9.7710 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 | | 0.978161 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028094 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.027832 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8596 % Double Excitation Contribution (+/-): 0.2572 % / 0.8832 % ||T1||/||T2|| : 9.3108 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 | | 0.961707 | | 5 2 | 2 1 | 6 | | 0.203946 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.047146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021358 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= 1.328336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.958015 26.068917 2 1.328309 36.145136 Converged root to diff. 0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.499580609056864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7574 % Double Excitation Contribution (+/-): 0.1974 % / 1.0452 % ||T1||/||T2|| : 8.9149 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 | | 0.966800 | | 5 2 | 2 1 | 6 | | -0.217953 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048709 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033884 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024808 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037296 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9666 % Double Excitation Contribution (+/-): 0.2037 % / 0.8297 % ||T1||/||T2|| : 9.7859 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 | | 0.978194 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.027920 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.027781 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020332 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.958015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.957980 26.067971 Converged root to diff. 0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.869909603288619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.1965 % / 1.0324 % ||T1||/||T2|| : 8.9654 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 | | 0.966959 | | 5 2 | 2 1 | 6 | | -0.217536 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048025 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033679 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024749 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037052 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022171 ******************************************************************************* -------------------------- 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= 1.464724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0150328805 27.6204496969 2 1.3402115284 36.4690108230 3 1.4648335794 39.8601493332 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.812857058266445 @@ 7 2 -197.487678410321536 @@ 7 3 -197.363056359344398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4009 % Double Excitation Contribution : 5.5991 % ||T1||/||T2|| : 4.1061 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 | | 0.950221 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075346 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.120380 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069805 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080503 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0719 % Double Excitation Contribution : 3.9281 % ||T1||/||T2|| : 4.9455 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 | | 0.962585 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.054927 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.049531 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.066958 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045926 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.044050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3453 % Double Excitation Contribution : 3.6547 % ||T1||/||T2|| : 5.1344 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 | | 0.955466 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.069811 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.046298 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.047316 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038235 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= 1.464834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015033 27.620450 2 1.340212 36.469012 3 1.464834 39.860150 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.363056323498256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4009 % Double Excitation Contribution : 5.5991 % ||T1||/||T2|| : 4.1061 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 | | 0.950221 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075346 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.120380 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069805 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080503 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0719 % Double Excitation Contribution : 3.9281 % ||T1||/||T2|| : 4.9455 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 | | 0.962585 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.054927 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.049531 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.066958 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045926 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.044050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3453 % Double Excitation Contribution : 3.6547 % ||T1||/||T2|| : 5.1344 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 | | 0.955466 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.069811 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.046298 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.047316 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038235 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= 1.340212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015031 27.620387 2 1.340180 36.468153 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.487709924874338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4247 % Double Excitation Contribution : 5.5753 % ||T1||/||T2|| : 4.1154 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 | | 0.950368 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075254 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.119882 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069662 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080317 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194345 Printed all double excitations greater than 0.047224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0929 % Double Excitation Contribution : 3.9071 % ||T1||/||T2|| : 4.9592 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 | | 0.962692 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.054377 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.049425 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.066605 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045853 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.044017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196054 Printed all double excitations greater than 0.039533 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.015031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015029 27.620347 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.812860848299465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4820 % Double Excitation Contribution : 5.5180 % ||T1||/||T2|| : 4.1379 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 | | 0.950724 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075038 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.118694 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069326 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.079854 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194404 Printed all double excitations greater than 0.046981 ******************************************************************************* -------------------------- 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= 1.414771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9580258406 26.0692092310 2 1.3283357902 36.1458555476 3 1.4148755575 38.5007224047 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.869864098183143 @@ 7 2 -197.499554148536276 @@ 7 3 -197.413014381248956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7539 % Double Excitation Contribution (+/-): 0.1977 % / 1.0484 % ||T1||/||T2|| : 8.9023 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 | | 0.966764 | | 5 3 | 2 1 | 7 | | -0.218040 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048865 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033932 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024827 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037361 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9634 % Double Excitation Contribution (+/-): 0.2042 % / 0.8323 % ||T1||/||T2|| : 9.7710 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 | | 0.978161 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028094 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.027832 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8596 % Double Excitation Contribution (+/-): 0.2572 % / 0.8832 % ||T1||/||T2|| : 9.3108 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 | | 0.961707 | | 5 3 | 2 1 | 7 | | 0.203946 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.047146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021358 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= 1.414876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.958026 26.069212 2 1.328336 36.145858 3 1.414876 38.500725 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.413014301656688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7539 % Double Excitation Contribution (+/-): 0.1977 % / 1.0484 % ||T1||/||T2|| : 8.9023 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 | | 0.966764 | | 5 3 | 2 1 | 7 | | -0.218040 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048865 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033932 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024827 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037361 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9634 % Double Excitation Contribution (+/-): 0.2042 % / 0.8323 % ||T1||/||T2|| : 9.7710 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 | | 0.978161 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028094 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.027832 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8596 % Double Excitation Contribution (+/-): 0.2572 % / 0.8832 % ||T1||/||T2|| : 9.3108 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 | | 0.961707 | | 5 3 | 2 1 | 7 | | 0.203946 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.047146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021358 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= 1.328336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.958015 26.068917 2 1.328309 36.145136 Converged root to diff. 0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.499580609056864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7574 % Double Excitation Contribution (+/-): 0.1974 % / 1.0452 % ||T1||/||T2|| : 8.9149 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 | | 0.966800 | | 5 3 | 2 1 | 7 | | -0.217953 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048709 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033884 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024808 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037296 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9666 % Double Excitation Contribution (+/-): 0.2037 % / 0.8297 % ||T1||/||T2|| : 9.7859 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 | | 0.978194 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.027920 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.027781 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020332 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.958015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.957980 26.067971 Converged root to diff. 0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.869909603288619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.1965 % / 1.0324 % ||T1||/||T2|| : 8.9654 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 | | 0.966959 | | 5 3 | 2 1 | 7 | | -0.217536 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048025 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033679 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024749 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037052 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022171 ******************************************************************************* -------------------------- 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= 1.604267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3030035744 35.4565308909 2 1.3098724683 35.6434430003 3 1.4998009911 40.8116610075 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.524886364325511 @@ 8 2 -197.518017470484637 @@ 8 3 -197.328088947652930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0504 % Double Excitation Contribution : 2.9496 % ||T1||/||T2|| : 5.7361 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 | | 0.692349 | | 3 6 | 1 1 | 8 | | -0.692349 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.057374 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.057374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4795 % Double Excitation Contribution : 2.5205 % ||T1||/||T2|| : 6.2188 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 | | 0.694566 | | 3 6 | 1 1 | 8 | | 0.694566 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.019708 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.019708 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.013063 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.013063 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006927 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.008230 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.008230 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.006700 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.006700 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.006927 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.026963 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.027023 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.027023 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018143 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018143 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.028516 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.028516 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.026963 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017655 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013433 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007159 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013433 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017655 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007159 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013931 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013931 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006546 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006546 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031263 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.024657 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009293 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.024657 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031263 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.010480 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.008697 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.008697 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.010480 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.011439 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.009129 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011439 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.009129 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.009293 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007112 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007112 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.009371 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.023594 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009992 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.007326 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.009798 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007630 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011645 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009805 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009796 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008413 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010675 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.012053 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006947 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007900 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.008260 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007902 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007466 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007724 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009364 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.021241 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.008898 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.021730 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007238 | | 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.007759 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006794 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.009371 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.023594 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.009798 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.009992 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.007326 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007630 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011645 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009796 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009805 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010675 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.012053 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008413 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006947 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007900 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.008260 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007466 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007724 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007902 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006794 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.021241 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.021730 | | 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.007759 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.008898 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007238 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009364 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.020385 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021520 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.011775 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007095 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017013 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006710 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.008925 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008146 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007095 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006710 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.008925 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008146 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011775 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017013 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021520 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.006350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1216 % Double Excitation Contribution : 98.8784 % ||T1||/||T2|| : 0.1065 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 | | 0.060913 | | 3 6 | 1 1 | 8 | | -0.060913 | | 6 3 | 1 1 | 5 | | 0.042309 | | 7 2 | 1 1 | 3 | | -0.042309 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.671104 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.671104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.021181 Printed all double excitations greater than 0.198875 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= 1.499801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.303000 35.456441 2 1.309862 35.643157 3 1.501619 40.861118 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= 1.501619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.303001 35.456457 2 1.309863 35.643176 3 1.501587 40.860274 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.326302464856610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0688 % Double Excitation Contribution : 2.9312 % ||T1||/||T2|| : 5.7546 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 | | 0.692422 | | 3 6 | 1 1 | 8 | | -0.692422 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.056828 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.056828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4878 % Double Excitation Contribution : 2.5122 % ||T1||/||T2|| : 6.2294 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 | | 0.694604 | | 3 6 | 1 1 | 8 | | 0.694604 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.019699 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.019699 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.013048 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.013048 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006927 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.008230 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.008230 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.006700 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.006700 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.006927 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.026895 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.027002 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.027002 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018127 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018127 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.028456 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.028456 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.026895 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017649 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013429 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007148 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013429 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017649 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007148 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013925 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013925 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006539 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006539 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031227 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.024626 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009291 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.024626 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031227 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.010442 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.008664 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.008664 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.010442 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.011435 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.009127 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011435 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.009127 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.009291 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007112 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007112 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.009363 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.023374 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009939 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.007309 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.009742 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007630 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011642 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009803 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009794 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008412 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010655 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.012050 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006944 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007898 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.008258 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007900 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007453 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007723 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009361 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.021156 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.008878 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.021628 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007222 | | 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.007753 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006790 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.009363 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.023374 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.009742 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.009939 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.007309 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007630 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011642 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009794 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009803 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010655 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.012050 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008412 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006944 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007898 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.008258 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007453 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007723 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007900 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006790 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.021156 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.021628 | | 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.007753 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.008878 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007222 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009361 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.020370 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021495 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.011770 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007093 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.016989 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006699 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.008918 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008144 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007093 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006699 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.008918 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008144 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011770 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.016989 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021495 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.006340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1111 % Double Excitation Contribution : 98.8889 % ||T1||/||T2|| : 0.1060 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 | | 0.060411 | | 3 6 | 1 1 | 8 | | -0.060411 | | 6 3 | 1 1 | 5 | | 0.042408 | | 7 2 | 1 1 | 3 | | -0.042408 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.671067 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.671067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.021082 Printed all double excitations greater than 0.198886 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.309863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.303000 35.456437 2 1.309847 35.642737 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.518043431250391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1004 % Double Excitation Contribution : 2.8996 % ||T1||/||T2|| : 5.7869 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 | | 0.692547 | | 3 6 | 1 1 | 8 | | -0.692547 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.055896 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.055896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5020 % Double Excitation Contribution : 2.4980 % ||T1||/||T2|| : 6.2475 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 | | 0.694669 | | 3 6 | 1 1 | 8 | | 0.694669 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.019683 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.019683 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.013020 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.013020 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006928 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.008230 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.008230 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.006700 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.006700 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.006928 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.026781 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026964 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026964 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018095 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018095 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.028358 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.028358 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.026781 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017638 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013421 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007130 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013421 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017638 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007130 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013912 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013912 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006525 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006525 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031165 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.024571 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009285 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.024571 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031165 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.010380 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.008607 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.008607 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.010380 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.011429 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.009123 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011429 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.009123 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.009285 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007109 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007109 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.009352 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.022991 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009845 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.007282 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.009644 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007628 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011637 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009800 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009790 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008410 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010619 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.012046 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006941 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007892 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.008255 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007897 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007431 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007720 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009357 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.021025 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.008848 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.021464 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007194 | | 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.007741 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006783 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.009352 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.022991 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.009644 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.009845 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.007282 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007628 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011637 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009790 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009800 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010619 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.012046 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008410 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006941 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007892 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.008255 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007431 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007720 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007897 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006783 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.021025 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.021464 | | 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.007741 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.008848 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007194 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009357 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.020345 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021452 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.011761 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007090 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.016945 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006681 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.008905 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008141 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007090 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006681 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.008905 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008141 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011761 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.016945 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021452 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197486 Printed all double excitations greater than 0.006322 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.303000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.302998 35.456380 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.524891895599296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1004 % Double Excitation Contribution : 2.8996 % ||T1||/||T2|| : 5.7869 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 | | 0.692547 | | 3 6 | 1 1 | 8 | | -0.692547 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.055896 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.055896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034056 ******************************************************************************* -------------------------- 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= 1.610211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2632825783 34.3756676046 2 1.3031537564 35.4606175500 3 1.5062343965 40.9867228744 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.564607360432547 @@ 8 2 -197.524736182362261 @@ 8 3 -197.321655542224477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1880 % Double Excitation Contribution (+/-): 0.1951 % / 0.6169 % ||T1||/||T2|| : 11.0521 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 | | 0.696086 | | 3 6 | 1 1 | 8 | | 0.696086 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.022065 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.022065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0864 % Double Excitation Contribution (+/-): 0.2494 % / 0.6641 % ||T1||/||T2|| : 10.4143 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 | | 0.699197 | | 3 6 | 1 1 | 8 | | -0.699197 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009779 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009779 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005389 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006370 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005389 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006370 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004087 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004087 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010932 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.013075 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013609 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013609 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008217 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008612 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008217 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008612 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.014345 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.014345 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010932 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.013075 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008664 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006294 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003983 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006294 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008664 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007054 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007054 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.015585 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008722 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003850 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004611 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008722 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005499 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.015585 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004142 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009734 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004142 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011785 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009734 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005797 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004621 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004501 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004705 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005797 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004621 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004501 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004611 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005114 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004918 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014464 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014494 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005685 | | 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003921 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011326 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005450 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003916 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005972 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004937 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005961 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004937 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004287 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010917 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004287 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004103 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003924 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004025 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003924 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010571 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.010965 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.003901 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004372 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.013884 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.011917 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004759 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003865 | | 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.004090 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005114 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004918 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.014464 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011326 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.014494 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.005450 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.005685 | | 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | 0.003921 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003916 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005972 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005961 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004937 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004937 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010917 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004287 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004287 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004103 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004025 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003924 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003924 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.010965 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.011917 | | 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.004090 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004372 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003865 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003983 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012012 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005499 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011094 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004705 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011785 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005359 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004231 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003850 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004689 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004142 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004689 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004142 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005359 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004231 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011094 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.003823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2333 % Double Excitation Contribution (+/-): 0.2106 % / 96.5561 % ||T1||/||T2|| : 0.1828 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 | | 0.085392 | | 3 6 | 1 1 | 8 | | 0.085392 | | 6 3 | 1 1 | 5 | | 0.091667 | | 7 2 | 1 1 | 3 | | 0.091667 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.663157 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.663157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.035963 Printed all double excitations greater than 0.196740 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= 1.506234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.263281 34.375617 2 1.303147 35.460444 3 1.508032 41.035650 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= 1.508032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.263282 34.375645 2 1.303149 35.460483 3 1.508002 41.034831 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.319887616672673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1912 % Double Excitation Contribution (+/-): 0.1945 % / 0.6143 % ||T1||/||T2|| : 11.0742 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 | | 0.696106 | | 3 6 | 1 1 | 8 | | 0.696106 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.021899 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.021899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0901 % Double Excitation Contribution (+/-): 0.2485 % / 0.6614 % ||T1||/||T2|| : 10.4356 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 | | 0.699219 | | 3 6 | 1 1 | 8 | | -0.699219 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009775 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009775 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005385 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006361 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005385 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006361 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004086 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004086 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010897 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.013042 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013598 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013598 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008210 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008605 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008210 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008605 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.014315 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.014315 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010897 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.013042 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008660 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006291 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003975 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006291 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008660 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007051 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007051 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.015567 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008708 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003848 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004609 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008708 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005493 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.015567 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004141 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009712 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004141 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011762 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009712 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005795 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004618 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004500 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004704 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005795 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004618 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004500 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004609 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005113 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004914 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014429 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014335 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005650 | | 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003910 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011315 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005414 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003915 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005971 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004936 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005958 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004936 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004287 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010896 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004287 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004103 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003925 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004017 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003925 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010519 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.010917 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.003890 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004362 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.013818 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.011854 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004747 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003856 | | 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.004085 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005113 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004914 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.014429 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011315 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.014335 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.005414 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.005650 | | 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | 0.003910 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003915 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005971 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005958 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004936 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004936 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010896 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004287 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004287 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004103 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004017 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003925 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003925 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.010917 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.011854 | | 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.004085 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004362 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003856 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003975 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012002 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005493 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011080 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004704 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011762 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005356 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004221 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003848 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004686 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004141 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004686 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004141 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005356 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004221 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011080 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.003816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2252 % Double Excitation Contribution (+/-): 0.2105 % / 96.5643 % ||T1||/||T2|| : 0.1826 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 | | 0.084777 | | 3 6 | 1 1 | 8 | | 0.084777 | | 6 3 | 1 1 | 5 | | 0.092010 | | 7 2 | 1 1 | 3 | | 0.092010 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.663114 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.663114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.035918 Printed all double excitations greater than 0.196748 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.303149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.263273 34.375417 2 1.303140 35.460232 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.524750357997590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1972 % Double Excitation Contribution (+/-): 0.1936 % / 0.6092 % ||T1||/||T2|| : 11.1159 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 | | 0.696148 | | 3 6 | 1 1 | 8 | | 0.696148 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.021610 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.021610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0968 % Double Excitation Contribution (+/-): 0.2468 % / 0.6564 % ||T1||/||T2|| : 10.4745 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 | | 0.699261 | | 3 6 | 1 1 | 8 | | -0.699261 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009767 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009767 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005376 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006345 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005376 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006345 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004086 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004086 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010836 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.012982 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013576 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013576 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008194 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008590 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008194 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008590 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.014260 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.014260 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010836 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.012982 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008653 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006285 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003958 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006285 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008653 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007044 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007044 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.015534 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008681 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003845 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004606 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008681 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005481 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.015534 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004139 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009672 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004139 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011723 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009672 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005791 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004613 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004498 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004703 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005791 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004613 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004498 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004606 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005112 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004906 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014371 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014034 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005582 | | 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003891 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011294 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005345 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003915 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005968 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004935 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005949 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004935 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004286 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010856 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004286 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004102 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003925 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004003 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003925 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010430 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.010842 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.003873 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004348 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.013702 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.011749 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004728 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003838 | | 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.004076 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005112 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004906 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.014371 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011294 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.014034 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.005345 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.005582 | | 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | 0.003891 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003915 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005968 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005949 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004935 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004935 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010856 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004286 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004286 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004102 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004003 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003925 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003925 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.010842 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.011749 | | 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.004076 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004348 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003838 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003958 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.011982 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005481 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011055 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004703 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011723 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005351 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004202 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003845 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004679 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004139 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004679 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004139 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005351 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004202 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011055 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.003802 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.263273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.263272 34.375380 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.564617913324582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1978 % Double Excitation Contribution (+/-): 0.1934 % / 0.6088 % ||T1||/||T2|| : 11.1202 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 | | 0.696153 | | 3 6 | 1 1 | 8 | | 0.696153 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.021599 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.021599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017913 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.4605857228 Total MP2 energy: -198.8147794478 Total CC2 energy: -198.8159386514 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3989766 | 38.06809 | 307039.880 | 96.45 | | ^1Ag | 2 | 1.4809761 | 40.29941 | 325036.673 | 98.36 | | ^1Ag | 3 | 1.5988424 | 43.50671 | 350905.336 | 96.80 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2921982 | 35.16250 | 283604.715 | 99.39 | | ^3Ag | 2 | 1.3887822 | 37.79069 | 304802.457 | 99.42 | | ^3Ag | 3 | 1.4251411 | 38.78006 | 312782.316 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6082017 | 16.55001 | 133484.835 | 98.07 | | ^1B3u | 2 | 1.2660000 | 34.44961 | 277854.884 | 97.05 | | ^1B3u | 3 | 1.7330245 | 47.15800 | 380354.910 | 98.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5384668 | 14.65243 | 118179.810 | 99.37 | | ^3B3u | 2 | 1.2363976 | 33.64409 | 271357.909 | 99.04 | | ^3B3u | 3 | 1.7038159 | 46.36319 | 373944.370 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6082017 | 16.55001 | 133484.835 | 98.07 | | ^1B2u | 2 | 1.2660000 | 34.44961 | 277854.884 | 97.05 | | ^1B2u | 3 | 1.7330245 | 47.15800 | 380354.910 | 98.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5384668 | 14.65243 | 118179.810 | 99.37 | | ^3B2u | 2 | 1.2363976 | 33.64409 | 271357.909 | 99.04 | | ^3B2u | 3 | 1.7038159 | 46.36319 | 373944.370 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4696216 | 39.99044 | 322544.664 | 98.37 | | ^1B1g | 2 | 1.4809761 | 40.29941 | 325036.686 | 98.14 | | ^1B1g | 3 | 1.7433142 | 47.43799 | 382613.237 | 96.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4251413 | 38.78007 | 312782.362 | 99.52 | | ^3B1g | 2 | 1.4704290 | 40.01241 | 322721.850 | 99.37 | | ^3B1g | 3 | 1.7200351 | 46.80454 | 377504.076 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0774545 | 29.31903 | 236473.925 | 97.78 | | ^1B1u | 2 | 1.3108162 | 35.66912 | 287690.891 | 98.17 | | ^1B1u | 3 | 1.4225640 | 38.70994 | 312216.704 | 97.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9359910 | 25.46961 | 205426.277 | 99.47 | | ^3B1u | 2 | 1.2059154 | 32.81463 | 264667.831 | 99.53 | | ^3B1u | 3 | 1.2653422 | 34.43171 | 277710.507 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0235654 | 27.85263 | 224646.628 | 97.13 | | ^1B2g | 2 | 1.3467574 | 36.64713 | 295579.079 | 97.94 | | ^1B2g | 3 | 1.4693792 | 39.98384 | 322491.464 | 97.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9623089 | 26.18576 | 211202.393 | 99.17 | | ^3B2g | 2 | 1.3342070 | 36.30562 | 292824.581 | 99.35 | | ^3B2g | 3 | 1.4189726 | 38.61221 | 311428.486 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0235654 | 27.85263 | 224646.628 | 97.13 | | ^1B3g | 2 | 1.3467574 | 36.64713 | 295579.079 | 97.94 | | ^1B3g | 3 | 1.4693792 | 39.98384 | 322491.464 | 97.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9623089 | 26.18576 | 211202.393 | 99.17 | | ^3B3g | 2 | 1.3342070 | 36.30562 | 292824.581 | 99.35 | | ^3B3g | 3 | 1.4189726 | 38.61221 | 311428.486 | 99.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3050564 | 35.51239 | 286426.769 | 98.25 | | ^1Au | 2 | 1.3108160 | 35.66912 | 287690.854 | 98.17 | | ^1Au | 3 | 1.9098803 | 51.97049 | 419170.269 | 96.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2653424 | 34.43172 | 277710.553 | 99.40 | | ^3Au | 2 | 1.3059233 | 35.53598 | 286617.036 | 99.31 | | ^3Au | 3 | 1.8865194 | 51.33480 | 414043.139 | 98.63 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.4169620078 2 ^1Ag -197.3349625843 3 ^1Ag -197.2170962829 1 ^3Ag -197.5237404802 2 ^3Ag -197.4271564605 3 ^3Ag -197.3907975463 1 ^1B3u -198.2077369861 2 ^1B3u -197.5499386346 3 ^1B3u -197.0829141508 1 ^3B3u -198.2774718103 2 ^3B3u -197.5795410337 3 ^3B3u -197.1121227219 1 ^1B2u -198.2077369861 2 ^1B2u -197.5499386346 3 ^1B2u -197.0829141508 1 ^3B2u -198.2774718103 2 ^3B2u -197.5795410337 3 ^3B2u -197.1121227219 1 ^1B1g -197.3463170151 2 ^1B1g -197.3349625252 3 ^1B1g -197.0726244575 1 ^3B1g -197.3907973375 2 ^3B1g -197.3455096973 3 ^3B1g -197.0959035053 1 ^1B1u -197.7384841594 2 ^1B1u -197.5051224887 3 ^1B1u -197.3933746626 1 ^3B1u -197.8799476532 2 ^3B1u -197.6100232711 3 ^3B1u -197.5505964665 1 ^1B2g -197.7923732919 2 ^1B2g -197.4691812609 3 ^1B2g -197.3465594133 1 ^3B2g -197.8536297339 2 ^3B2g -197.4817316774 3 ^3B2g -197.3969660492 1 ^1B3g -197.7923732919 2 ^1B3g -197.4691812609 3 ^1B3g -197.3465594133 1 ^3B3g -197.8536297339 2 ^3B3g -197.4817316774 3 ^3B3g -197.3969660492 1 ^1Au -197.5108822563 2 ^1Au -197.5051226580 3 ^1Au -196.9060583588 1 ^3Au -197.5505962548 2 ^3Au -197.5100153323 3 ^3Au -196.9294192830 Total SCF energy: -198.4605857228 Total RSTAR energy: -198.8159386514 Total CCSD energy: -198.8237418284 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3187935 | 35.88620 | 289441.713 | 56.93 | | ^1Ag | 2 | 1.3433823 | 36.55529 | 294838.339 | 6.43 | | ^1Ag | 3 | 1.4372884 | 39.11061 | 315448.346 | 69.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2856686 | 34.98482 | 282171.640 | 99.23 | | ^3Ag | 2 | 1.3822779 | 37.61369 | 303374.924 | 99.32 | | ^3Ag | 3 | 1.4226328 | 38.71181 | 312231.801 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6076557 | 16.53515 | 133365.003 | 97.64 | | ^1B3u | 2 | 1.2612682 | 34.32085 | 276816.363 | 95.89 | | ^1B3u | 3 | 1.7272109 | 46.99980 | 379078.963 | 97.49 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5364709 | 14.59812 | 117741.763 | 99.28 | | ^3B3u | 2 | 1.2309361 | 33.49547 | 270159.234 | 98.82 | | ^3B3u | 3 | 1.6973279 | 46.18664 | 372520.407 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6076557 | 16.53515 | 133365.003 | 97.64 | | ^1B2u | 2 | 1.2612682 | 34.32085 | 276816.363 | 95.89 | | ^1B2u | 3 | 1.7272109 | 46.99980 | 379078.963 | 97.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5364709 | 14.59812 | 117741.763 | 99.28 | | ^3B2u | 2 | 1.2309361 | 33.49547 | 270159.234 | 98.82 | | ^3B2u | 3 | 1.6973279 | 46.18664 | 372520.407 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3433821 | 36.55529 | 294838.291 | 3.61 | | ^1B1g | 2 | 1.4679127 | 39.94394 | 322169.594 | 98.10 | | ^1B1g | 3 | 1.4840521 | 40.38311 | 325711.793 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3088493 | 35.61560 | 287259.210 | 10.50 | | ^3B1g | 2 | 1.4226333 | 38.71182 | 312231.926 | 99.49 | | ^3B1g | 3 | 1.4716879 | 40.04666 | 322998.149 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0759943 | 29.27929 | 236153.451 | 97.18 | | ^1B1u | 2 | 1.3096515 | 35.63743 | 287435.279 | 97.80 | | ^1B1u | 3 | 1.4239109 | 38.74659 | 312512.308 | 96.85 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9319181 | 25.35878 | 204532.390 | 99.38 | | ^3B1u | 2 | 1.2029289 | 32.73336 | 264012.374 | 99.47 | | ^3B1u | 3 | 1.2634139 | 34.37924 | 277287.290 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0148430 | 27.61528 | 222732.301 | 95.35 | | ^1B2g | 2 | 1.3391116 | 36.43908 | 293901.018 | 96.76 | | ^1B2g | 3 | 1.4647240 | 39.85717 | 321469.754 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9571930 | 26.04655 | 210079.585 | 98.94 | | ^3B2g | 2 | 1.3269765 | 36.10887 | 291237.670 | 99.13 | | ^3B2g | 3 | 1.4147709 | 38.49787 | 310506.316 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0148430 | 27.61528 | 222732.301 | 95.35 | | ^1B3g | 2 | 1.3391116 | 36.43908 | 293901.018 | 96.76 | | ^1B3g | 3 | 1.4647240 | 39.85717 | 321469.754 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9571930 | 26.04655 | 210079.585 | 98.94 | | ^3B3g | 2 | 1.3269765 | 36.10887 | 291237.670 | 99.13 | | ^3B3g | 3 | 1.4147709 | 38.49787 | 310506.316 | 99.12 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3031735 | 35.46115 | 286013.515 | 97.70 | | ^1Au | 2 | 1.3096515 | 35.63743 | 287435.279 | 97.80 | | ^1Au | 3 | 1.6042674 | 43.65434 | 352095.985 | 0.87 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2634136 | 34.37923 | 277287.237 | 99.32 | | ^3Au | 2 | 1.3030728 | 35.45841 | 285991.411 | 99.22 | | ^3Au | 3 | 1.6102107 | 43.81606 | 353400.395 | 3.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5049483356 2 ^1Ag -197.4803594968 3 ^1Ag -197.3864533946 1 ^3Ag -197.5380732250 2 ^3Ag -197.4414639528 3 ^3Ag -197.4011090551 1 ^1B3u -198.2160861564 2 ^1B3u -197.5624736642 3 ^1B3u -197.0965309712 1 ^3B3u -198.2872708789 2 ^3B3u -197.5928057752 3 ^3B3u -197.1264139492 1 ^1B2u -198.2160861564 2 ^1B2u -197.5624736642 3 ^1B2u -197.0965309712 1 ^3B2u -198.2872708789 2 ^3B2u -197.5928057752 3 ^3B2u -197.1264139492 1 ^1B1g -197.4803597180 2 ^1B1g -197.3558291351 3 ^1B1g -197.3396896907 1 ^3B1g -197.5148925527 2 ^3B1g -197.4011084845 3 ^3B1g -197.3520539622 1 ^1B1u -197.7477475256 2 ^1B1u -197.5140903223 3 ^1B1u -197.3998309678 1 ^3B1u -197.8918236809 2 ^3B1u -197.6208129286 3 ^3B1u -197.5603279641 1 ^1B2g -197.8088987820 2 ^1B2g -197.4846302484 3 ^1B2g -197.3590178402 1 ^3B2g -197.8665488019 2 ^3B2g -197.4967653525 3 ^3B2g -197.4089709406 1 ^1B3g -197.8088987820 2 ^1B3g -197.4846302484 3 ^1B3g -197.3590178402 1 ^3B3g -197.8665488019 2 ^3B3g -197.4967653525 3 ^3B3g -197.4089709406 1 ^1Au -197.5205683571 2 ^1Au -197.5140903224 3 ^1Au -197.2194744639 1 ^3Au -197.5603282025 2 ^3Au -197.5206690674 3 ^3Au -197.2135311345 Total SCF energy: -198.4605857228 Total RSTAR energy: -198.8237418284 Total CC3 energy: -198.8278899388 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2149029 | 33.05919 | 266640.357 | 1.68 | | ^1Ag | 2 | 1.2246808 | 33.32526 | 268786.364 | 19.93 | | ^1Ag | 3 | 1.4086747 | 38.33199 | 309168.354 | 87.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2868580 | 35.01719 | 282432.687 | 99.16 | | ^3Ag | 2 | 1.3825199 | 37.62028 | 303428.032 | 99.25 | | ^3Ag | 3 | 1.4226546 | 38.71240 | 312236.594 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6084224 | 16.55602 | 133533.277 | 97.47 | | ^1B3u | 2 | 1.2621791 | 34.34564 | 277016.281 | 95.21 | | ^1B3u | 3 | 1.7256953 | 46.95856 | 378746.329 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5373646 | 14.62243 | 117937.892 | 99.22 | | ^3B3u | 2 | 1.2319793 | 33.52386 | 270388.190 | 98.63 | | ^3B3u | 3 | 1.6958967 | 46.14770 | 372206.301 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6084224 | 16.55602 | 133533.277 | 97.47 | | ^1B2u | 2 | 1.2621791 | 34.34564 | 277016.281 | 95.21 | | ^1B2u | 3 | 1.7256953 | 46.95856 | 378746.329 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5373646 | 14.62243 | 117937.892 | 99.22 | | ^3B2u | 2 | 1.2319793 | 33.52386 | 270388.190 | 98.63 | | ^3B2u | 3 | 1.6958967 | 46.14770 | 372206.301 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2149035 | 33.05921 | 266640.498 | 0.92 | | ^1B1g | 2 | 1.4682794 | 39.95392 | 322250.088 | 97.95 | | ^1B1g | 3 | 1.4819940 | 40.32711 | 325260.081 | 96.70 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1744147 | 31.95745 | 257754.239 | 2.96 | | ^3B1g | 2 | 1.4226562 | 38.71244 | 312236.940 | 99.44 | | ^3B1g | 3 | 1.4698974 | 39.99794 | 322605.182 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0754499 | 29.26448 | 236033.967 | 96.88 | | ^1B1u | 2 | 1.3098463 | 35.64273 | 287478.031 | 97.50 | | ^1B1u | 3 | 1.4240721 | 38.75097 | 312547.704 | 96.12 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9319864 | 25.36064 | 204547.372 | 99.34 | | ^3B1u | 2 | 1.2032224 | 32.74135 | 264076.783 | 99.39 | | ^3B1u | 3 | 1.2632728 | 34.37540 | 277256.336 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0150291 | 27.62035 | 222773.133 | 94.48 | | ^1B2g | 2 | 1.3401800 | 36.46815 | 294135.512 | 96.09 | | ^1B2g | 3 | 1.4648336 | 39.86015 | 321493.815 | 96.35 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9579803 | 26.06797 | 210252.379 | 98.77 | | ^3B2g | 2 | 1.3283093 | 36.14514 | 291530.198 | 98.97 | | ^3B2g | 3 | 1.4148756 | 38.50072 | 310529.306 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0150291 | 27.62035 | 222773.133 | 94.48 | | ^1B3g | 2 | 1.3401800 | 36.46815 | 294135.512 | 96.09 | | ^1B3g | 3 | 1.4648336 | 39.86015 | 321493.815 | 96.35 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9579803 | 26.06797 | 210252.379 | 98.77 | | ^3B3g | 2 | 1.3283093 | 36.14514 | 291530.198 | 98.97 | | ^3B3g | 3 | 1.4148756 | 38.50072 | 310529.306 | 98.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3029980 | 35.45638 | 285975.013 | 97.10 | | ^1Au | 2 | 1.3098465 | 35.64274 | 287478.077 | 97.50 | | ^1Au | 3 | 1.5015875 | 40.86027 | 329560.354 | 1.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2632720 | 34.37538 | 277256.160 | 99.20 | | ^3Au | 2 | 1.3031396 | 35.46023 | 286006.076 | 99.10 | | ^3Au | 3 | 1.5080023 | 41.03483 | 330968.251 | 3.23 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.6129870714 2 ^1Ag -197.6032091434 3 ^1Ag -197.4192152576 1 ^3Ag -197.5410319201 2 ^3Ag -197.4453700887 3 ^3Ag -197.4052353260 1 ^1B3u -198.2194675564 2 ^1B3u -197.5657108798 3 ^1B3u -197.1021946727 1 ^3B3u -198.2905253587 2 ^3B3u -197.5959106836 3 ^3B3u -197.1319932321 1 ^1B2u -198.2194675564 2 ^1B2u -197.5657108798 3 ^1B2u -197.1021946727 1 ^3B2u -198.2905253587 2 ^3B2u -197.5959106836 3 ^3B2u -197.1319932321 1 ^1B1g -197.6129864286 2 ^1B1g -197.3596104890 3 ^1B1g -197.3458959525 1 ^3B1g -197.6534752026 2 ^3B1g -197.4052337494 3 ^3B1g -197.3579925624 1 ^1B1u -197.7524400456 2 ^1B1u -197.5180436376 3 ^1B1u -197.4038178050 1 ^3B1u -197.8959035280 2 ^3B1u -197.6246675701 3 ^3B1u -197.5646171086 1 ^1B2g -197.8128608483 2 ^1B2g -197.4877099249 3 ^1B2g -197.3630563235 1 ^3B2g -197.8699096033 2 ^3B2g -197.4995806091 3 ^3B2g -197.4130143017 1 ^1B3g -197.8128608483 2 ^1B3g -197.4877099249 3 ^1B3g -197.3630563235 1 ^3B3g -197.8699096033 2 ^3B3g -197.4995806091 3 ^3B3g -197.4130143017 1 ^1Au -197.5248918956 2 ^1Au -197.5180434313 3 ^1Au -197.3263024649 1 ^3Au -197.5646179133 2 ^3Au -197.5247503580 3 ^3Au -197.3198876167 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1078.566 200.408 Date and time (Linux) : Wed Oct 9 10:04:17 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 59 seconds Total wall time used in DALTON: 3 minutes 20 seconds Date and time (Linux) : Wed Oct 9 10:04:17 2019 Host name : nazare077.cluster