************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:55:56 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-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 1.000 ******************************************************************* *********** 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 0.50000000 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 0.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.660047 0.000000 1.000000 0.000000 IC 2.660047 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 189988.73 MHz ( 6.337342 cm-1) @ Nuclear repulsion energy : 81.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.837574 -2.327337 -0.439606 Huckel EHT eigenvalues for symmetry : 2 -1.061929 Huckel EHT eigenvalues for symmetry : 3 -1.061929 Huckel EHT eigenvalues for symmetry : 5 -26.486890 -1.188662 -0.090331 Huckel EHT eigenvalues for symmetry : 6 -0.398071 Huckel EHT eigenvalues for symmetry : 7 -0.398071 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:55:56 2019 Host name : nazare079.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -189.378961405 8.21D+00 -1.89D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.887729 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -191.515565992 2.16D+00 -2.14D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.873801 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -191.716738447 9.17D-01 -2.01D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.897891 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -191.742654195 1.00D-01 -2.59D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891095 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -191.743381543 1.73D-02 -7.27D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891094 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -191.743398304 8.68D-04 -1.68D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891027 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -191.743398339 1.59D-04 -3.52D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891029 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -191.743398340 9.79D-06 -7.96D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891028 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -191.743398340 6.22D-07 -4.32D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -191.743398339970 6.22D-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 -26.97574181 -3.27836672 -1.30705231 1.03255683 1.44448610 2.94172922 4.97179964 7.50752307 2 B3u -1.90124377 0.90839479 4.23754554 3 B2u -1.90124377 0.90839479 4.23754554 4 B1g 2.94172922 5 B1u -26.79959204 -1.20784618 0.83698597 2.87553431 3.80912997 4.77051912 9.30201195 12.38304263 6 B2g -0.04525033 1.62814372 6.70560324 7 B3g -0.04525033 1.62814372 6.70560324 8 Au 4.77051912 E(LUMO) : 0.83698597 au (symmetry 5) - E(HOMO) : -0.04525033 au (symmetry 7) ------------------------------------------ gap : 0.88223630 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -191.743398339970 @ Nuclear repulsion: 81.000000000000 @ Electronic energy: -272.743398339970 @ Final gradient norm: 0.000000621539 Date and time (Linux) : Wed Oct 9 09:55:56 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.6981 -0.1404 0.0802 -0.0572 -0.2962 -0.0000 -0.5560 2 F :s -0.0044 0.5113 0.4295 -0.2166 -1.3296 -0.0000 -1.1082 3 F :s 0.0058 -0.1896 0.0667 -0.1606 1.7360 0.0000 1.0120 4 F :pz -0.0168 -0.5466 0.7258 0.4038 -0.3939 0.0000 -0.0832 5 F :pz 0.0082 0.2498 -0.2274 -1.6134 0.0304 -0.0000 -0.7859 6 F :dxx -0.0023 -0.0149 0.0147 0.0069 -0.0908 0.2946 -0.3396 7 F :dyy -0.0023 -0.0149 0.0147 0.0069 -0.0908 -0.2946 -0.3396 8 F :dzz 0.0041 0.0551 -0.0539 -0.0035 -0.1711 0.0000 0.5145 Orbital 8 1 F :s 0.9926 2 F :s 4.4914 3 F :s -2.0258 4 F :pz 0.3788 5 F :pz -0.0259 6 F :dxx -0.4754 7 F :dyy -0.4754 8 F :dzz -1.0536 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7541 0.6015 0.5779 2 F :px -0.2666 -0.8803 -0.3955 3 F :dxz -0.0573 -0.0574 0.6841 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7541 0.6015 0.5779 2 F :py -0.2666 -0.8803 -0.3955 3 F :dyz -0.0573 -0.0574 0.6841 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.5892 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7219 -0.0105 0.0757 -0.5582 -0.1447 -0.0000 0.2246 2 F :s 0.0400 0.5823 -0.1024 -2.0336 -0.9290 -0.0000 2.5244 3 F :s -0.0130 0.3601 -9.3623 15.0238 6.6975 0.0000 8.2465 4 F :pz -0.0236 0.4112 -0.1427 -0.9507 0.3498 -0.0000 -0.5629 5 F :pz 0.0088 -0.1495 3.4837 -3.3306 -1.9735 -0.0000 -2.1913 6 F :dxx -0.0021 0.0075 0.0279 -0.0417 -0.2635 -0.4726 -0.8183 7 F :dyy -0.0021 0.0075 0.0279 -0.0417 -0.2635 0.4726 -0.8183 8 F :dzz 0.0014 -0.0122 0.0130 -0.1014 0.2933 0.0000 -0.5417 Orbital 8 1 F :s 2.3179 2 F :s 7.2640 3 F :s -7.6799 4 F :pz -3.6558 5 F :pz 2.5604 6 F :dxx -0.1965 7 F :dyy -0.1965 8 F :dzz 0.6610 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7693 -0.9703 -1.9087 2 F :px 0.6587 2.1362 0.3254 3 F :dxz 0.0378 -0.1645 1.5293 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7693 -0.9703 -1.9087 2 F :py 0.6587 2.1362 0.3254 3 F :dyz 0.0378 -0.1645 1.5293 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.9453 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:55:56 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9757 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.7996 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 : -192.0512471233092242 Iter. 1: Coupled cluster CC2 energy : -192.0511976297527497 Iter. 2: Coupled cluster CC2 energy : -192.0520873308585976 Iter. 3: Coupled cluster CC2 energy : -192.0521740961440003 Iter. 4: Coupled cluster CC2 energy : -192.0521691196283030 Iter. 5: Coupled cluster CC2 energy : -192.0521691603247234 Iter. 6: Coupled cluster CC2 energy : -192.0521691740208325 Iter. 7: Coupled cluster CC2 energy : -192.0521691677060119 CC2 energy converged to within 0.10D-07 is -192.052169167706 Final 2-norm of the CC vector function: 4.88991149D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -191.7433983400 Total MP2 energy: -192.0512471233 Total CC2 energy: -192.0521691677 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no.619 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1720775334 31.8938520851 2 1.3731448314 37.3651715834 3 1.5982720642 43.4911952103 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -190.880091634310730 @@ 1 2 -190.679024336297687 @@ 1 3 -190.453897103533023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2709 % Double Excitation Contribution : 0.7291 % ||T1||/||T2|| : 11.6688 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 | | -0.704168 | | 7 7 | 1 1 | 23 | | 0.704168 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.019512 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.019515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5145 % Double Excitation Contribution : 1.4855 % ||T1||/||T2|| : 8.1437 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 | | -0.415860 | | 6 6 | 1 1 | 21 | | 0.611395 | | 7 7 | 1 1 | 23 | | 0.611395 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.029138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7838 % Double Excitation Contribution : 4.2162 % ||T1||/||T2|| : 4.7663 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 | | 0.880543 | | 6 6 | 1 1 | 21 | | 0.271076 | | 7 7 | 1 1 | 23 | | 0.271076 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.064950 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.064950 | | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.084070 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.084073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195738 Printed all double excitations greater than 0.041067 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0621183568 28.9017106842 2 1.1193079489 30.4579186458 3 1.4796041162 40.2620760849 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -190.990050810873925 @@ 1 2 -190.932861218841822 @@ 1 3 -190.572565051493626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8048 % Double Excitation Contribution (+/-): 0.0810 % / 0.1142 % ||T1||/||T2|| : 22.6141 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 | | 0.692677 | | 7 7 | 1 1 | 23 | | 0.692677 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.002302 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.002355 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.002302 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.002355 | | 5 2 5 2 | 1 1 1 1 | 15 11 | (+) 116 | 0.001796 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | 0.005974 | | 6 2 6 2 | 2 1 1 1 | 22 11 | (-) 242 | 0.002740 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002266 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | 0.001996 | | 7 2 7 2 | 2 1 1 1 | 24 11 | (+) 287 | -0.001783 | | 7 2 7 2 | 2 1 1 1 | 24 11 | (-) 287 | 0.002275 | | 5 3 5 3 | 1 1 1 1 | 15 13 | (+) 118 | 0.001796 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | 0.001996 | | 6 3 6 3 | 2 1 1 1 | 22 13 | (+) 244 | -0.001783 | | 6 3 6 3 | 2 1 1 1 | 22 13 | (-) 244 | 0.002275 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | 0.005974 | | 7 3 7 3 | 2 1 1 1 | 24 13 | (-) 289 | 0.002740 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002266 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004305 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.002006 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004305 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.002006 | | 6 6 6 6 | 2 1 1 1 | 22 21 | (-) 252 | -0.002635 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.005552 | | 7 6 7 6 | 2 1 1 1 | 24 21 | (+) 297 | 0.003135 | | 7 6 7 6 | 2 1 1 1 | 24 21 | (-) 297 | -0.002531 | | 7 6 7 6 | 1 2 1 1 | 23 22 | (+) 275 | 0.003135 | | 7 6 7 6 | 1 2 1 1 | 23 22 | (-) 275 | 0.002531 | | 7 6 7 6 | 2 2 1 1 | 24 22 | (+) 298 | 0.002206 | | 7 7 7 7 | 2 1 1 1 | 24 23 | (-) 299 | -0.002635 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 358 | 0.002047 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003468 | | 5 2 6 1 | 3 2 1 1 | 15 2 | (+) 407 | 0.001939 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003491 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | 0.002768 | | 5 2 6 1 | 3 2 1 2 | 15 4 | (+) 409 | -0.002123 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003712 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (+) 362 | 0.002592 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.003536 | | 6 1 5 2 | 1 4 1 1 | 11 8 | (+) 363 | -0.001855 | | 5 1 6 2 | 3 3 1 1 | 15 7 | (-) 412 | 0.002182 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (+) 365 | 0.002592 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.003536 | | 5 4 6 3 | 3 1 1 1 | 15 10 | (-) 415 | 0.002182 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.001909 | | 5 6 6 5 | 3 1 1 1 | 15 11 | (-) 416 | -0.003330 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004495 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004495 | | 8 5 7 6 | 1 4 1 1 | 19 16 | (+) 487 | -0.003272 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 548 | 0.002047 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003468 | | 5 3 7 1 | 3 2 1 1 | 16 2 | (+) 612 | 0.001939 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003491 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | 0.002768 | | 5 3 7 1 | 3 2 1 2 | 16 4 | (+) 614 | -0.002123 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (+) 550 | 0.002592 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.003536 | | 5 4 7 2 | 3 1 1 1 | 16 5 | (-) 615 | 0.002182 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003712 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (+) 553 | -0.002592 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.003536 | | 7 1 5 3 | 1 4 1 1 | 11 9 | (+) 554 | -0.001855 | | 5 1 7 3 | 3 3 1 1 | 16 8 | (-) 618 | -0.002182 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004495 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.001909 | | 5 7 7 5 | 3 1 1 1 | 16 11 | (-) 621 | -0.003330 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004495 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.003670 | | 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002152 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.003670 | | 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002152 | | 6 5 2 1 | 1 3 1 1 | 13 3 | (+) 827 | -0.001930 | | 6 5 2 1 | 1 3 1 1 | 13 3 | (-) 827 | 0.003097 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | -0.002693 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.002481 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.002855 | | 6 5 2 1 | 1 3 1 2 | 13 9 | (+) 833 | 0.002365 | | 7 5 3 1 | 1 3 1 1 | 15 3 | (+) 854 | -0.001930 | | 7 5 3 1 | 1 3 1 1 | 15 3 | (-) 854 | 0.003097 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.002693 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.002481 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.002855 | | 7 5 3 1 | 1 3 1 2 | 15 9 | (+) 860 | 0.002365 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.001778 | | 2 5 6 1 | 1 3 1 1 | 22 3 | (-) 980 | 0.001967 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.003297 | | 2 5 6 1 | 2 2 1 2 | 23 8 | (-) 1007 | 0.001807 | | 3 5 7 1 | 1 3 1 1 | 24 3 | (-) 1025 | 0.001967 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.003297 | | 3 5 7 1 | 2 2 1 2 | 25 8 | (-) 1054 | 0.001807 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.008466 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004295 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | 0.004880 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.007762 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | 0.004113 | | 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.006444 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004295 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | 0.004113 | | 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.006444 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | 0.004880 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.007762 | | 2 1 6 5 | 1 1 1 1 | 22 17 | (+) 994 | -0.001773 | | 2 1 6 5 | 1 2 1 1 | 22 18 | (+) 995 | -0.004003 | | 2 1 6 5 | 1 2 1 1 | 22 18 | (-) 995 | 0.003255 | | 2 1 6 5 | 2 2 1 1 | 23 18 | (-) 1017 | 0.002740 | | 3 1 7 5 | 1 1 1 1 | 24 17 | (+) 1039 | -0.001773 | | 3 1 7 5 | 1 2 1 1 | 24 18 | (+) 1040 | -0.004003 | | 3 1 7 5 | 1 2 1 1 | 24 18 | (-) 1040 | 0.003255 | | 3 1 7 5 | 2 2 1 1 | 25 18 | (-) 1064 | 0.002740 | | 2 2 6 6 | 2 1 1 1 | 23 22 | (-) 1021 | 0.004038 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.007520 | | 3 2 7 6 | 2 1 1 1 | 25 22 | (+) 1068 | 0.003605 | | 3 2 7 6 | 2 1 1 1 | 25 22 | (-) 1068 | 0.003641 | | 3 2 7 6 | 1 2 1 1 | 24 23 | (+) 1045 | 0.003605 | | 3 2 7 6 | 1 2 1 1 | 24 23 | (-) 1045 | -0.003641 | | 3 2 7 6 | 2 2 1 1 | 25 23 | (+) 1069 | 0.004105 | | 3 3 7 7 | 2 1 1 1 | 25 24 | (-) 1070 | 0.004038 | | 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002933 | | 1 6 6 1 | 3 1 1 2 | 16 3 | (-) 1194 | 0.003138 | | 4 6 7 1 | 1 1 1 2 | 19 3 | (-) 1245 | 0.003138 | | 4 1 7 6 | 1 3 1 1 | 19 16 | (+) 1258 | 0.002717 | | 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002933 | | 4 7 6 1 | 1 1 1 2 | 14 3 | (-) 1355 | 0.003138 | | 1 7 7 1 | 3 1 1 2 | 17 3 | (-) 1400 | -0.003138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199805 Printed all double excitations greater than 0.001767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7546 % Double Excitation Contribution (+/-): 0.0756 % / 0.1698 % ||T1||/||T2|| : 20.1612 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 | | 0.704992 | | 7 7 | 1 1 | 23 | | -0.704992 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | -0.010238 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.011553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199754 Printed all double excitations greater than 0.009908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1780 % Double Excitation Contribution (+/-): 0.2371 % / 0.5849 % ||T1||/||T2|| : 10.9844 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 | | 0.286496 | | 5 5 | 1 1 | 15 | | -0.931800 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | 0.021523 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.031163 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | 0.021523 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.031163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018133 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4684454801 12.7470499413 2 1.6564634792 45.0746641623 3 2.0313562071 55.2760142180 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.583723687573467 @@ 2 2 -190.395705688506894 @@ 2 3 -190.020812960632043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1541 % Double Excitation Contribution : 1.8459 % ||T1||/||T2|| : 7.2921 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 | | 0.990000 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.065400 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056625 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040415 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.029595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7443 % Double Excitation Contribution : 2.2557 % ||T1||/||T2|| : 6.5828 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 | | 0.983418 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.053823 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.047223 | | 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.052065 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.036637 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033528 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0531 % Double Excitation Contribution : 99.9469 % ||T1||/||T2|| : 0.0230 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 | | -0.022335 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.602713 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.776676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.004608 Printed all double excitations greater than 0.199947 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4359912221 11.8639246570 2 1.6199021453 44.0797796576 3 2.0313548246 55.2759765978 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.616177945595808 @@ 2 2 -190.432267022430523 @@ 2 3 -190.020814343149823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4171 % Double Excitation Contribution (+/-): 0.1871 % / 0.3958 % ||T1||/||T2|| : 13.0595 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 | | 0.995222 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.029345 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025010 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.027854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3369 % Double Excitation Contribution (+/-): 0.1703 % / 0.4927 % ||T1||/||T2|| : 12.2399 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 | | 0.986578 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.017518 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.027753 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (+) 71 | -0.019784 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.025657 | | 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | 0.017777 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016512 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1831 % Double Excitation Contribution (+/-): 16.3167 % / 83.5001 % ||T1||/||T2|| : 0.0428 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 | | 0.040052 | | 6 5 | 1 1 | 11 | | 0.010066 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.406307 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.403937 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.356309 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.735717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9991 Printed all single excitations greater than 0.008558 Printed all double excitations greater than 0.199817 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4684451285 12.7470403722 2 1.6564633070 45.0746594771 3 2.0314480933 55.2785145707 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.583724039232465 @@ 3 2 -190.395705860683194 @@ 3 3 -190.020721074356288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1541 % Double Excitation Contribution : 1.8459 % ||T1||/||T2|| : 7.2921 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 | | 0.990000 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040412 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056624 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.065400 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.029594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7443 % Double Excitation Contribution : 2.2557 % ||T1||/||T2|| : 6.5827 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 | | 0.983418 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.052066 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.047223 | | 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.053824 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.036637 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033656 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0009 % Double Excitation Contribution : 99.9991 % ||T1||/||T2|| : 0.0029 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 | | 0.002172 | +-----------------------------------------------------------------------------+ | 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.999988 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199999 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4359912416 11.8639251862 2 1.6199025979 44.0797919745 3 2.0313546337 55.2759714035 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.616177926147571 @@ 3 2 -190.432266569792262 @@ 3 3 -190.020814534033661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4171 % Double Excitation Contribution (+/-): 0.1871 % / 0.3958 % ||T1||/||T2|| : 13.0595 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 | | 0.995222 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.027853 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.029345 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3370 % Double Excitation Contribution (+/-): 0.1703 % / 0.4927 % ||T1||/||T2|| : 12.2401 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 | | -0.986578 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.019783 | | 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | -0.025656 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.017518 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | -0.027752 | | 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.017775 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | 0.016573 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | 0.016512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1839 % Double Excitation Contribution (+/-): 13.2413 % / 86.5748 % ||T1||/||T2|| : 0.0429 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 | | 0.040118 | | 7 5 | 1 1 | 11 | | 0.010157 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.320585 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.411019 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.363882 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.770188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.008576 Printed all double excitations greater than 0.199816 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.271 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1583491622 31.5202841008 2 1.1720776327 31.8938547865 3 1.7645968882 48.0171238999 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -190.893820005546615 @@ 4 2 -190.880091535036996 @@ 4 3 -190.287572279529371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2099 % Double Excitation Contribution : 0.7901 % ||T1||/||T2|| : 11.2053 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 | | -0.703667 | | 7 6 | 1 1 | 8 | | 0.703667 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.005062 | | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.007897 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.006576 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004488 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008368 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008368 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005250 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005250 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.004668 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.004668 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.005062 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.007897 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008368 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008368 | | 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004808 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010303 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010303 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.006576 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004488 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005250 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005250 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.004668 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.004668 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010303 | | 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | -0.004808 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010303 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006791 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004390 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006791 | | 5 5 7 6 | 1 1 1 1 | 14 13 | 242 | -0.003582 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.005544 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004390 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006791 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006791 | | 5 5 7 6 | 3 3 1 1 | 16 15 | 282 | -0.003582 | | 5 5 7 6 | 6 3 1 1 | 19 15 | 285 | 0.003582 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.005544 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.005544 | | 5 5 7 6 | 1 5 1 1 | 14 17 | 318 | -0.003582 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.005544 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.004650 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005110 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005110 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.004650 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005723 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.007822 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.007822 | | 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | 0.006410 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004650 | | 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | -0.004338 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | 0.007238 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.004862 | | 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.005180 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005723 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005110 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005723 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004650 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005110 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005723 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.007822 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.007822 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.004862 | | 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.005180 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.007238 | | 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | 0.004338 | | 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | -0.006410 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006236 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.003672 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.003672 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006939 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006939 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006236 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004171 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.003672 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006939 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.003672 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006939 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004171 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006170 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.006170 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006170 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.006170 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.005790 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.009256 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009594 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.005811 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006541 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.011817 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.010630 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.011817 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.010630 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006541 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.011817 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009594 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.005790 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.005811 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.009256 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.011817 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.004382 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008599 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.015627 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.009505 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010467 | | 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | -0.005372 | | 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | 0.005485 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.004208 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.007079 | | 6 1 3 5 | 2 4 1 1 | 6 20 | 1201 | -0.004335 | | 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | 0.005485 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005514 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.004382 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.015627 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008324 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.003934 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.007079 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.015627 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.009505 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010467 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.015627 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008599 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008324 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.004208 | | 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | 0.005372 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005514 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.003934 | | 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | -0.005485 | | 2 3 7 7 | 1 1 1 1 | 10 24 | 1249 | 0.004335 | | 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | -0.005485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.003556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0899 % Double Excitation Contribution : 0.9101 % ||T1||/||T2|| : 10.4342 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 | | 0.703525 | | 7 6 | 1 1 | 8 | | 0.703525 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.023053 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.023053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0227 % Double Excitation Contribution : 99.9773 % ||T1||/||T2|| : 0.0151 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 | | 0.010616 | | 7 6 | 1 1 | 8 | | 0.010616 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.999881 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003015 Printed all double excitations greater than 0.199977 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1193079489 30.4579186458 2 1.1585264783 31.5251091194 3 1.7645939571 48.0170441426 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -190.932861218841822 @@ 4 2 -190.893642689369784 @@ 4 3 -190.287575210557151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7546 % Double Excitation Contribution (+/-): 0.0756 % / 0.1698 % ||T1||/||T2|| : 20.1612 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 | | 0.704992 | | 7 6 | 1 1 | 8 | | 0.704992 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 49 | -0.002533 | | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.003915 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004677 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003057 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002245 | | 5 2 7 1 | 2 2 1 1 | 15 2 | (+) 34 | 0.002042 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.002869 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (+) 72 | -0.002072 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003093 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004105 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.003941 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003084 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004115 | | 7 1 5 2 | 1 5 1 1 | 11 9 | (+) 163 | -0.002086 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002606 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002612 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002363 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002329 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 193 | 0.002533 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.003915 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.003941 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.003084 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004115 | | 1 6 3 5 | 3 1 1 1 | 8 11 | (+) 198 | -0.002086 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003093 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004105 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.002945 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003794 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.002801 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002230 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005075 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004677 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003057 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002245 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.002869 | | 3 5 1 6 | 2 4 1 1 | 2 16 | (+) 287 | 0.002042 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (+) 289 | -0.002072 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002612 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002606 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002329 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002363 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002230 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005075 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.002945 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.003794 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.002801 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002167 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.003186 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003372 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002167 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003372 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.002764 | | 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | -0.003187 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.002764 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.004963 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004158 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.004963 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004158 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.004883 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004732 | | 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | -0.002921 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.002316 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.005240 | | 2 5 3 5 | 2 3 1 1 | 6 17 | (+) 543 | 0.002246 | | 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | -0.002802 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 564 | 0.002159 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.003465 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.002408 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | 0.002610 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.002811 | | 7 5 6 5 | 2 5 1 1 | 9 19 | (+) 568 | 0.002122 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002539 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002264 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002850 | | 6 5 7 5 | 2 4 1 1 | 11 18 | (+) 559 | -0.002002 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002316 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.002811 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002539 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | -0.002264 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002850 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.005240 | | 7 6 6 6 | 1 1 1 1 | 8 21 | (+) 589 | 0.002246 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.004883 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004732 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.002408 | | 4 7 1 7 | 1 2 2 1 | 2 24 | (+) 616 | 0.002122 | | 3 7 2 7 | 2 1 1 1 | 4 23 | (+) 607 | -0.002002 | | 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | 0.002610 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002802 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.003465 | | 6 7 7 7 | 2 1 1 1 | 11 23 | (-) 614 | 0.002159 | | 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | -0.002921 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003103 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003401 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003103 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002082 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003401 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002082 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003054 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002807 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003054 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002865 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.004570 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004710 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.002724 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.002872 | | 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002612 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.001990 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003238 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004377 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005695 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.005861 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005695 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.001990 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003238 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.005861 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004710 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002865 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.002724 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.002872 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.004570 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004377 | | 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002612 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002113 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.004113 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.007438 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.004221 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004601 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005114 | | 7 1 2 5 | 2 4 1 1 | 4 20 | (-) 1199 | 0.002635 | | 7 1 2 5 | 1 5 1 1 | 3 21 | (-) 1209 | -0.002113 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002074 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004501 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003336 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.003099 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002727 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | 0.002728 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002113 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.004115 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003915 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004501 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003336 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.007438 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004601 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005114 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004115 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.004113 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003915 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002074 | | 8 3 1 7 | 1 2 1 1 | 1 25 | (-) 1251 | 0.002635 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | 0.002728 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004221 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002727 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.003099 | | 2 3 7 7 | 2 2 1 1 | 11 25 | (-) 1261 | -0.002113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199754 Printed all double excitations greater than 0.001982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7078 % Double Excitation Contribution (+/-): 0.0797 % / 0.2124 % ||T1||/||T2|| : 18.4728 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 | | 0.705473 | | 7 6 | 1 1 | 8 | | -0.705473 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.011337 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.011337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199708 Printed all double excitations greater than 0.010811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0872 % Double Excitation Contribution (+/-): 0.0001 % / 99.9127 % ||T1||/||T2|| : 0.0295 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 | | -0.020749 | | 7 6 | 1 1 | 8 | | 0.020749 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.999559 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005905 Printed all double excitations greater than 0.199913 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4814243896 13.1002240325 2 0.5472463591 14.8913309348 3 1.6032171252 43.6257571665 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.570744778141972 @@ 5 2 -191.504922808612974 @@ 5 3 -190.448952042479618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0216 % Double Excitation Contribution : 0.9784 % ||T1||/||T2|| : 10.0601 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 | | 0.703538 | | 3 7 | 1 1 | 24 | | -0.703538 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.036626 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.036625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9059 % Double Excitation Contribution : 1.0941 % ||T1||/||T2|| : 9.5078 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 | | 0.702171 | | 3 7 | 1 1 | 24 | | 0.702172 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028684 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.037721 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028684 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.037720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0561 % Double Excitation Contribution : 2.9439 % ||T1||/||T2|| : 5.7418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.455157 | | 5 1 | 1 2 | 7 | | -0.871966 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.059651 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.064967 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.064968 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034316 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4131419950 11.2421655594 2 0.4528069491 12.3215038651 3 1.5268770123 41.5484370240 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.639027172698547 @@ 5 2 -191.599362218600248 @@ 5 3 -190.525292155371631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7402 % Double Excitation Contribution (+/-): 0.0842 % / 0.1756 % ||T1||/||T2|| : 19.5938 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 | | 0.704615 | | 3 7 | 1 1 | 24 | | 0.704612 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.011382 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.011187 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.011187 | | 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.011382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199740 Printed all double excitations greater than 0.010194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7113 % Double Excitation Contribution (+/-): 0.0784 % / 0.2103 % ||T1||/||T2|| : 18.5857 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 | | -0.705856 | | 3 7 | 1 1 | 24 | | 0.705860 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.013785 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.011416 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.013785 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.011416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199711 Printed all double excitations greater than 0.010745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2302 % Double Excitation Contribution (+/-): 0.2483 % / 0.5215 % ||T1||/||T2|| : 11.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.535556 | | 5 1 | 1 2 | 7 | | 0.825995 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024353 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.029248 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024353 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.029248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017548 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.469 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6199414885 16.8694660315 2 0.9591721875 26.1004029182 3 1.5564123063 42.3521332548 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.432227679196671 @@ 6 2 -191.092996980184694 @@ 6 3 -190.495756861444704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3949 % Double Excitation Contribution : 1.6051 % ||T1||/||T2|| : 7.8295 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 | | 0.990194 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036742 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.031500 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.030680 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.058980 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8637 % Double Excitation Contribution : 1.1363 % ||T1||/||T2|| : 9.3276 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 | | 0.991739 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.028925 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.022210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2264 % Double Excitation Contribution : 2.7736 % ||T1||/||T2|| : 5.9206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | 0.982740 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | -0.046392 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.048788 | | 6 5 1 5 | 2 2 1 1 | 2 16 | 762 | -0.044537 | | 5 5 2 5 | 1 1 1 1 | 5 15 | 746 | -0.034258 | | 4 5 7 5 | 1 1 1 1 | 19 15 | 760 | -0.047101 | | 3 5 6 7 | 2 4 1 1 | 9 17 | 1325 | -0.049246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033308 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6014226761 16.3655435110 2 0.9147467049 24.8915240408 3 1.5443556860 42.0240559290 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.450746491641297 @@ 6 2 -191.137422462845592 @@ 6 3 -190.507813481691187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5220 % Double Excitation Contribution (+/-): 0.1353 % / 0.3427 % ||T1||/||T2|| : 14.4297 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 | | 0.996835 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.015825 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.015336 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.024986 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.020633 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6500 % Double Excitation Contribution (+/-): 0.1128 % / 0.2373 % ||T1||/||T2|| : 16.8725 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 | | 0.992797 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.013085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2647 % Double Excitation Contribution (+/-): 0.1267 % / 0.6086 % ||T1||/||T2|| : 11.6190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | 0.987927 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.025356 | | 6 5 1 5 | 2 2 1 1 | 2 16 | (-) 762 | 0.022259 | | 4 5 7 5 | 1 1 1 1 | 19 15 | (-) 760 | 0.024068 | | 3 5 6 7 | 2 4 1 1 | 9 17 | (-) 1325 | 0.023741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017150 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.470 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6199415033 16.8694664333 2 0.9591722335 26.1004041680 3 1.5564126372 42.3521422604 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.432227664430258 @@ 7 2 -191.092996934253648 @@ 7 3 -190.495756530494788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3949 % Double Excitation Contribution : 1.6051 % ||T1||/||T2|| : 7.8295 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 | | 0.990194 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036742 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.031500 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.030679 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048762 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.058981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8637 % Double Excitation Contribution : 1.1363 % ||T1||/||T2|| : 9.3277 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 | | 0.991739 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.022208 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.028923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2266 % Double Excitation Contribution : 2.7734 % ||T1||/||T2|| : 5.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | 0.982740 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | -0.046393 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.048784 | | 7 5 1 5 | 2 2 1 1 | 2 16 | 971 | -0.047098 | | 8 5 2 5 | 1 1 1 1 | 5 15 | 955 | -0.034259 | | 1 5 7 5 | 5 1 1 1 | 19 15 | 969 | -0.044534 | | 7 5 2 6 | 1 2 1 1 | 3 14 | 1286 | -0.049237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033307 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6014226052 16.3655415827 2 0.9147466963 24.8915238089 3 1.5443585704 42.0241344168 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.450746562502701 @@ 7 2 -191.137422471367302 @@ 7 3 -190.507810597316933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5220 % Double Excitation Contribution (+/-): 0.1353 % / 0.3427 % ||T1||/||T2|| : 14.4297 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 | | 0.996835 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.015824 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.020633 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.015337 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024325 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.024986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6500 % Double Excitation Contribution (+/-): 0.1128 % / 0.2373 % ||T1||/||T2|| : 16.8725 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 | | 0.992797 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.013085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2648 % Double Excitation Contribution (+/-): 0.1267 % / 0.6085 % ||T1||/||T2|| : 11.6200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | -0.987926 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025357 | | 7 5 1 5 | 2 2 1 1 | 2 16 | (-) 971 | -0.024066 | | 1 5 7 5 | 5 1 1 1 | 19 15 | (-) 969 | -0.022258 | | 7 5 2 6 | 1 2 1 1 | 3 14 | (-) 1286 | -0.023723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017148 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.547 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4814243876 13.1002239799 2 0.4850319465 13.1983906494 3 1.9600421312 53.3354595002 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.570744780075216 @@ 8 2 -191.567137221241040 @@ 8 3 -190.092127036491547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0216 % Double Excitation Contribution : 0.9784 % ||T1||/||T2|| : 10.0601 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 | | 0.703535 | | 3 6 | 1 1 | 8 | | 0.703541 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028903 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.026992 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.026992 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.028903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0609 % Double Excitation Contribution : 0.9391 % ||T1||/||T2|| : 10.2705 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 | | -0.703655 | | 3 6 | 1 1 | 8 | | 0.703662 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028950 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.024548 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.024548 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution : 99.9996 % ||T1||/||T2|| : 0.0021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.000740 | | 2 7 | 2 1 | 11 | | -0.001262 | | 3 6 | 1 1 | 8 | | -0.000739 | | 3 6 | 2 1 | 9 | | 0.001263 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.707135 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.707075 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.547 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4528068758 12.3215018700 2 0.4865658784 13.2401310595 3 1.9600425735 53.3354715347 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.599362291915838 @@ 8 2 -191.565603289344892 @@ 8 3 -190.092126594231814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7113 % Double Excitation Contribution (+/-): 0.0784 % / 0.2103 % ||T1||/||T2|| : 18.5857 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 | | 0.705858 | | 3 6 | 1 1 | 8 | | 0.705858 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013074 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.012127 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.012127 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.013074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199711 Printed all double excitations greater than 0.010745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6870 % Double Excitation Contribution (+/-): 0.0821 % / 0.2309 % ||T1||/||T2|| : 17.8464 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 | | -0.705881 | | 3 6 | 1 1 | 8 | | 0.705881 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013281 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013569 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.013569 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199687 Printed all double excitations greater than 0.011189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 99.9996 % / 0.0000 % ||T1||/||T2|| : 0.0020 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 | | 0.000697 | | 2 7 | 2 1 | 11 | | -0.001190 | | 3 6 | 1 1 | 8 | | -0.000697 | | 3 6 | 2 1 | 9 | | 0.001190 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.999998 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000390 Printed all double excitations greater than 0.200000 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 : -192.0521691677060119 Iter. 1: Coupled cluster CCSD energy : -192.0542444036584016 Iter. 2: Coupled cluster CCSD energy : -192.0578242861599563 Iter. 3: Coupled cluster CCSD energy : -192.0576222766403589 Iter. 4: Coupled cluster CCSD energy : -192.0575978445975238 Iter. 5: Coupled cluster CCSD energy : -192.0575889515006907 Iter. 6: Coupled cluster CCSD energy : -192.0575870953740036 Iter. 7: Coupled cluster CCSD energy : -192.0575871446106930 Iter. 8: Coupled cluster CCSD energy : -192.0575871188669055 Iter. 9: Coupled cluster CCSD energy : -192.0575871222454793 CCSD energy converged to within 0.10D-07 is -192.057587122245 Final 2-norm of the CC vector function: 1.79738809D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -191.7433983400 Total RSTAR energy: -192.0521691677 Total CCSD energy: -192.0575871222 +--------------------------------------------+ ! 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 1.0229623331 27.8362210774 2 1.1034026860 30.0251144279 3 1.1814484429 32.1488475040 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.034624789180299 @@ 1 2 -190.954184436212898 @@ 1 3 -190.876138679346951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2966 % Double Excitation Contribution : 99.7034 % ||T1||/||T2|| : 0.0545 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 | | 0.013351 | | 6 6 | 1 1 | 21 | | -0.036786 | | 7 7 | 1 1 | 23 | | -0.036786 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.402385 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.402385 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.796819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.010893 Printed all double excitations greater than 0.199703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6470 % Double Excitation Contribution : 73.3530 % ||T1||/||T2|| : 0.6027 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 | | 0.364682 | | 7 7 | 1 1 | 23 | | -0.364682 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.594611 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.594611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.103242 Printed all double excitations greater than 0.171293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2694 % Double Excitation Contribution : 53.7306 % ||T1||/||T2|| : 0.9280 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 | | -0.480747 | | 7 7 | 1 1 | 23 | | 0.480753 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.441522 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.441582 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.164413 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.164405 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.168460 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.168507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.136043 Printed all double excitations greater than 0.146602 -------------------------- 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 1.0437593457 28.4021365782 2 1.0540651983 28.6825730946 3 1.0922792184 29.7224294774 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.013827776559737 @@ 1 2 -191.003521923896869 @@ 1 3 -190.965307903811663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8149 % Double Excitation Contribution (+/-): 0.0033 % / 98.1818 % ||T1||/||T2|| : 0.1360 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 | | -0.095235 | | 7 7 | 1 1 | 23 | | 0.095235 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.985269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.026944 Printed all double excitations greater than 0.198177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1088 % Double Excitation Contribution (+/-): 4.7527 % / 0.1385 % ||T1||/||T2|| : 4.4096 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 | | 0.676400 | | 7 7 | 1 1 | 23 | | 0.676400 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.216091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7270 % Double Excitation Contribution (+/-): 64.1193 % / 0.1538 % ||T1||/||T2|| : 0.7456 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 | | 0.413776 | | 7 7 | 1 1 | 23 | | 0.413776 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.797515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.119544 Printed all double excitations greater than 0.160341 ******************************************************************************* -------------------------- 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 0.4688513939 12.7580954168 2 1.2201619232 33.2022948910 3 1.2646292691 34.4123129239 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.588735728344489 @@ 2 2 -190.837425199028502 @@ 2 3 -190.792957853173590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6893 % Double Excitation Contribution : 2.3107 % ||T1||/||T2|| : 6.5021 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 | | 0.987606 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.071970 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054838 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.046027 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.049754 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.039142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197676 Printed all double excitations greater than 0.030402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0585 % Double Excitation Contribution : 99.9415 % ||T1||/||T2|| : 0.0242 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 | | 0.022839 | | 5 6 | 2 1 | 14 | | -0.005925 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.700836 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.678530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.004839 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.492213 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.492222 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.492222 | | 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | -0.492219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- 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 0.4366030219 11.8805725775 2 1.1944916020 32.5037699170 3 1.2139636851 33.0336322525 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.620984100297420 @@ 2 2 -190.863095520268985 @@ 2 3 -190.843623437135278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3588 % Double Excitation Contribution (+/-): 0.1677 % / 0.4735 % ||T1||/||T2|| : 12.4483 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 | | 0.994872 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.031157 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022205 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028194 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.020276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution (+/-): 24.3864 % / 75.6004 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.008268 | | 1 2 | 2 1 | 6 | | -0.002342 | | 2 1 | 1 2 | 3 | | 0.004222 | | 5 6 | 2 1 | 14 | | -0.005417 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.608321 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.489372 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.597503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.002297 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0445 % Double Excitation Contribution (+/-): 34.2822 % / 65.6733 % ||T1||/||T2|| : 0.0211 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 | | -0.019681 | | 5 6 | 2 1 | 14 | | 0.007234 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.577621 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.572725 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.555848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.004217 Printed all double excitations greater than 0.199956 ******************************************************************************* -------------------------- 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 0.4688513959 12.7580954699 2 1.2201620018 33.2022970289 3 1.2646292777 34.4123131595 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.588735726393452 @@ 3 2 -190.837425120463251 @@ 3 3 -190.792957844515144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6893 % Double Excitation Contribution : 2.3107 % ||T1||/||T2|| : 6.5020 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 | | 0.987606 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.046031 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054838 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.071969 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.039142 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.049754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197676 Printed all double excitations greater than 0.030402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0585 % Double Excitation Contribution : 99.9415 % ||T1||/||T2|| : 0.0242 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 | | 0.022840 | | 5 7 | 2 1 | 15 | | -0.005917 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.700842 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.678525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.004838 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.492218 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.492209 | | 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.492218 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.492214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- 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 0.4366030540 11.8805734503 2 1.1944915893 32.5037695726 3 1.2139637047 33.0336327853 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.620984068219599 @@ 3 2 -190.863095532923154 @@ 3 3 -190.843623417556131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3588 % Double Excitation Contribution (+/-): 0.1677 % / 0.4735 % ||T1||/||T2|| : 12.4483 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 | | 0.994872 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028194 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.031157 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022205 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.020276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution (+/-): 24.3864 % / 75.6004 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.008273 | | 1 3 | 2 1 | 7 | | 0.002342 | | 3 1 | 1 2 | 3 | | -0.004222 | | 5 7 | 2 1 | 15 | | 0.005417 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.608326 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.489372 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.597498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.002298 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0445 % Double Excitation Contribution (+/-): 34.2820 % / 65.6736 % ||T1||/||T2|| : 0.0211 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 | | -0.019681 | | 5 7 | 2 1 | 15 | | 0.007234 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.572714 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.577619 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.555860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.004217 Printed all double excitations greater than 0.199956 ******************************************************************************* -------------------------- 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 1.1034027570 30.0251163591 2 1.1223554630 30.5408457241 3 1.1773248410 32.0366385894 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -190.954184365244629 @@ 4 2 -190.935231659235029 @@ 4 3 -190.880262281208587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5243 % Double Excitation Contribution : 84.4757 % ||T1||/||T2|| : 0.4287 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 | | -0.278353 | | 7 6 | 1 1 | 8 | | -0.278353 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.464728 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.442981 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.464728 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.442981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.078802 Printed all double excitations greater than 0.183821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5052 % Double Excitation Contribution : 68.4948 % ||T1||/||T2|| : 0.6782 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 | | 0.396407 | | 7 6 | 1 1 | 8 | | -0.396407 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.410758 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.410758 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.410758 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.410758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.112259 Printed all double excitations greater than 0.165523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.5720 % Double Excitation Contribution : 42.4280 % ||T1||/||T2|| : 1.1649 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 | | -0.536092 | | 7 6 | 1 1 | 8 | | 0.536092 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.321435 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.321435 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.321435 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.321435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.151752 Printed all double excitations greater than 0.130273 ******************************************************************************* -------------------------- 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 1.0437593642 28.4021370813 2 1.0890207344 29.6337616153 3 1.0978336269 29.8735726201 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.013827758070647 @@ 4 2 -190.968566387886000 @@ 4 3 -190.959753495347996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8150 % Double Excitation Contribution (+/-): 0.0033 % / 98.1817 % ||T1||/||T2|| : 0.1360 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 | | -0.095238 | | 7 6 | 1 1 | 8 | | -0.095238 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.476153 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.509115 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.476153 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.509115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.026944 Printed all double excitations greater than 0.198177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0015 % Double Excitation Contribution (+/-): 0.0132 % / 89.9853 % ||T1||/||T2|| : 0.3334 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 | | -0.223594 | | 7 6 | 1 1 | 8 | | 0.223594 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.475999 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.460766 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475999 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.460766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.063250 Printed all double excitations greater than 0.189735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3938 % Double Excitation Contribution (+/-): 0.1444 % / 23.4618 % ||T1||/||T2|| : 1.7989 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 | | 0.616808 | | 7 6 | 1 1 | 8 | | 0.616808 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.227919 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.253051 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.227919 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.253051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.174807 Printed all double excitations greater than 0.097172 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4795365029 13.0488520238 2 0.5435513996 14.7907859730 3 1.4834763197 40.3674441011 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.578050619320663 @@ 5 2 -191.514035722624214 @@ 5 3 -190.574110802567759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6557 % Double Excitation Contribution : 1.3443 % ||T1||/||T2|| : 8.5666 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 | | 0.702229 | | 3 7 | 1 1 | 24 | | -0.702230 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.049323 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.049323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5593 % Double Excitation Contribution : 1.4407 % ||T1||/||T2|| : 8.2711 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 | | 0.700924 | | 3 7 | 1 1 | 24 | | 0.700924 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.030780 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.048080 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.030780 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.048080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3942 % Double Excitation Contribution : 99.6058 % ||T1||/||T2|| : 0.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.056591 | | 1 5 | 2 1 | 18 | | -0.020468 | | 5 1 | 1 2 | 7 | | 0.017271 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.573095 | | 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.398050 | | 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | 0.572084 | | 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | 0.397378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.012557 Printed all double excitations greater than 0.199605 ******************************************************************************* -------------------------- 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 0.4106868398 11.1753573873 2 0.4512658518 12.2795684751 3 1.2586222595 34.2488538795 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.646900282462724 @@ 5 2 -191.606321270409381 @@ 5 3 -190.798964862708488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7032 % Double Excitation Contribution (+/-): 0.0851 % / 0.2117 % ||T1||/||T2|| : 18.3298 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 | | 0.704477 | | 3 7 | 1 1 | 24 | | 0.704477 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.012331 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012839 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012839 | | 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.012331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199703 Printed all double excitations greater than 0.010895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6633 % Double Excitation Contribution (+/-): 0.0682 % / 0.2685 % ||T1||/||T2|| : 17.2036 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 | | -0.705680 | | 3 7 | 1 1 | 24 | | 0.705680 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.016920 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.012942 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.016920 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199663 Printed all double excitations greater than 0.011606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9821 % Double Excitation Contribution (+/-): 0.0459 % / 98.9720 % ||T1||/||T2|| : 0.0996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.096823 | | 5 1 | 1 2 | 7 | | -0.020180 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.697358 | | 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.697341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.019820 Printed all double excitations greater than 0.199015 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6155698153 16.7505067532 2 0.9554750608 25.9997989828 3 1.0814823942 29.4286329459 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.442017306909833 @@ 6 2 -191.102112061433587 @@ 6 3 -190.976104728008949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3880 % Double Excitation Contribution : 2.6120 % ||T1||/||T2|| : 6.1062 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 | | 0.985227 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.073880 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.057788 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.033990 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070401 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.049817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197371 Printed all double excitations greater than 0.032323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8256 % Double Excitation Contribution : 3.1744 % ||T1||/||T2|| : 5.5229 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 | | 0.981959 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.110913 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.061319 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.048378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3680 % Double Excitation Contribution : 98.6320 % ||T1||/||T2|| : 0.1178 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 | | 0.049792 | | 1 6 | 2 1 | 15 | | -0.104826 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.718993 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.645802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.023392 Printed all double excitations greater than 0.198627 ******************************************************************************* -------------------------- 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 0.5980942045 16.2749711931 2 0.9123604036 24.8265894813 3 1.0510033656 28.5992563873 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.459492917721377 @@ 6 2 -191.145226718609592 @@ 6 3 -191.006583756644432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3229 % Double Excitation Contribution (+/-): 0.1523 % / 0.5248 % ||T1||/||T2|| : 12.1118 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 | | 0.995813 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.025489 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.031703 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.018738 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.027031 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017723 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025933 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4561 % Double Excitation Contribution (+/-): 0.1286 % / 0.4153 % ||T1||/||T2|| : 13.5223 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 | | 0.991903 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.028340 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.016319 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.015259 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.015073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2879 % Double Excitation Contribution (+/-): 13.9701 % / 85.7421 % ||T1||/||T2|| : 0.0537 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 | | 0.047062 | | 2 5 | 1 1 | 12 | | 0.022313 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.560094 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.370019 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | 0.715937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.010731 Printed all double excitations greater than 0.199712 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6155698154 16.7505067542 2 0.9554750608 25.9997989828 3 1.0814823941 29.4286329414 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.442017306870270 @@ 7 2 -191.102112061433701 @@ 7 3 -190.976104728174562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3880 % Double Excitation Contribution : 2.6120 % ||T1||/||T2|| : 6.1062 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 | | 0.985227 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.073880 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.057788 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.033990 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.049817 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197371 Printed all double excitations greater than 0.032323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8256 % Double Excitation Contribution : 3.1744 % ||T1||/||T2|| : 5.5229 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 | | 0.981959 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.110913 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.061320 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.048378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3680 % Double Excitation Contribution : 98.6320 % ||T1||/||T2|| : 0.1178 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 | | 0.049792 | | 1 7 | 2 1 | 16 | | -0.104826 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.718979 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.645815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.023392 Printed all double excitations greater than 0.198627 ******************************************************************************* -------------------------- 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 0.5980942068 16.2749712544 2 0.9123604035 24.8265894763 3 1.0510033663 28.5992564063 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.459492915466370 @@ 7 2 -191.145226718794845 @@ 7 3 -191.006583755947162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3229 % Double Excitation Contribution (+/-): 0.1523 % / 0.5248 % ||T1||/||T2|| : 12.1118 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 | | 0.995813 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025489 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023715 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.031703 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017723 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.018738 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025933 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.027031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4561 % Double Excitation Contribution (+/-): 0.1286 % / 0.4153 % ||T1||/||T2|| : 13.5223 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 | | 0.991903 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.015259 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.028339 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.016319 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.015074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2879 % Double Excitation Contribution (+/-): 13.9701 % / 85.7421 % ||T1||/||T2|| : 0.0537 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 | | 0.047062 | | 3 5 | 1 1 | 12 | | 0.022313 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | 0.560144 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.370019 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | 0.715887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.010731 Printed all double excitations greater than 0.199712 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4795365027 13.0488520177 2 0.4829405766 13.1414815812 3 1.2539876266 34.1227391013 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.578050619543774 @@ 8 2 -191.574646545618720 @@ 8 3 -190.803599495670056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6557 % Double Excitation Contribution : 1.3443 % ||T1||/||T2|| : 8.5666 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 | | 0.702229 | | 3 6 | 1 1 | 8 | | 0.702230 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037191 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.031094 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.031094 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7319 % Double Excitation Contribution : 1.2681 % ||T1||/||T2|| : 8.8238 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 | | -0.702482 | | 3 6 | 1 1 | 8 | | 0.702482 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037125 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027774 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027774 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0007 % Double Excitation Contribution : 99.9993 % ||T1||/||T2|| : 0.0026 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 | | 0.001466 | | 2 7 | 2 1 | 11 | | -0.001068 | | 3 6 | 1 1 | 8 | | -0.001466 | | 3 6 | 2 1 | 9 | | 0.001068 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704153 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.199999 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4512658520 12.2795684794 2 0.4847841019 13.1916464561 3 1.2193895414 33.1812773123 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.606321270254369 @@ 8 2 -191.572803020329104 @@ 8 3 -190.838197580857667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6633 % Double Excitation Contribution (+/-): 0.0682 % / 0.2685 % ||T1||/||T2|| : 17.2036 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 | | 0.705680 | | 3 6 | 1 1 | 8 | | 0.705680 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015584 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014277 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014277 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199663 Printed all double excitations greater than 0.011606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6288 % Double Excitation Contribution (+/-): 0.0721 % / 0.2991 % ||T1||/||T2|| : 16.3822 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 | | -0.705666 | | 3 6 | 1 1 | 8 | | 0.705666 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015591 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.015862 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.015862 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.012186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0022 % Double Excitation Contribution (+/-): 99.2292 % / 0.7686 % ||T1||/||T2|| : 0.0047 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 | | 0.003065 | | 2 7 | 2 1 | 11 | | -0.001177 | | 3 6 | 1 1 | 8 | | -0.003065 | | 3 6 | 2 1 | 9 | | 0.001177 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.991760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.000930 Printed all double excitations greater than 0.199998 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 : -192.0575871222454793 Iter. 1: Coupled cluster CC3 energy : -192.0608225858390199 Iter. 2: Coupled cluster CC3 energy : -192.0607660688783653 Iter. 3: Coupled cluster CC3 energy : -192.0608440740808760 Iter. 4: Coupled cluster CC3 energy : -192.0608482872678167 Iter. 5: Coupled cluster CC3 energy : -192.0608470337000995 Iter. 6: Coupled cluster CC3 energy : -192.0608471783049254 Iter. 7: Coupled cluster CC3 energy : -192.0608471411645155 Iter. 8: Coupled cluster CC3 energy : -192.0608471434443345 CC3 energy converged to within 0.10D-07 is -192.060847143444 Final 2-norm of the CC vector function: 2.70179227D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -191.7433983400 Total RSTAR energy: -192.0575871222 Total CC3 energy: -192.0608471434 +--------------------------------------------+ ! 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= 1.181448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9219184876 25.0866781774 2 1.0119364271 27.5361909126 3 1.0180047168 27.7013174757 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.138928655806950 @@ 1 2 -191.048910716392584 @@ 1 3 -191.042842426668727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1241 % Double Excitation Contribution : 99.8759 % ||T1||/||T2|| : 0.0352 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 | | 0.009378 | | 6 6 | 1 1 | 21 | | -0.023548 | | 7 7 | 1 1 | 23 | | -0.023548 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.382514 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.382514 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.822959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.007045 Printed all double excitations greater than 0.199876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1083 % Double Excitation Contribution : 96.8917 % ||T1||/||T2|| : 0.1791 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 | | 0.124505 | | 7 7 | 1 1 | 23 | | -0.124506 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.447124 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.447145 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.489230 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.489231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.035261 Printed all double excitations greater than 0.196867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5710 % Double Excitation Contribution : 94.4290 % ||T1||/||T2|| : 0.2429 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 | | 0.166688 | | 7 7 | 1 1 | 23 | | -0.166687 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.439001 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.439027 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.481630 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.481629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.047206 Printed all double excitations greater than 0.194349 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= 1.018005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925347 25.179979 2 1.016483 27.659900 3 1.023679 27.855709 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= 1.023679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925239 25.177032 2 1.016353 27.656380 3 1.023475 27.850183 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= 1.023475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925243 25.177138 2 1.016358 27.656506 3 1.023482 27.850373 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -191.037364724612047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1284 % Double Excitation Contribution : 99.8716 % ||T1||/||T2|| : 0.0359 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 | | 0.009449 | | 6 6 | 1 1 | 21 | | -0.023983 | | 7 7 | 1 1 | 23 | | -0.023983 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.383372 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.383371 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.821948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.007167 Printed all double excitations greater than 0.199872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5372 % Double Excitation Contribution : 94.4628 % ||T1||/||T2|| : 0.2421 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 | | 0.166180 | | 7 7 | 1 1 | 23 | | -0.166180 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.299408 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.299419 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.595650 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.595651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.047062 Printed all double excitations greater than 0.194384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3335 % Double Excitation Contribution : 96.6665 % ||T1||/||T2|| : 0.1857 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 | | 0.128940 | | 7 7 | 1 1 | 23 | | -0.128940 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.554119 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.554130 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.331056 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.331054 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | 0.224289 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.224294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.036515 Printed all double excitations greater than 0.196638 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= 1.016358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925379 25.180833 2 1.016524 27.661029 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= 1.016524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925375 25.180747 2 1.016520 27.660929 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -191.044326674786561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1284 % Double Excitation Contribution : 99.8716 % ||T1||/||T2|| : 0.0359 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 | | 0.009449 | | 6 6 | 1 1 | 21 | | -0.023982 | | 7 7 | 1 1 | 23 | | -0.023983 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.383372 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.383371 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.821948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.007167 Printed all double excitations greater than 0.199872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6162 % Double Excitation Contribution : 94.3838 % ||T1||/||T2|| : 0.2439 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 | | 0.167363 | | 7 7 | 1 1 | 23 | | -0.167361 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.294315 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.294278 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.598279 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.598273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.047397 Printed all double excitations greater than 0.194303 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.925375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.927167 25.229500 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.927167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.927134 25.228611 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -191.133712708576809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1307 % Double Excitation Contribution : 99.8693 % ||T1||/||T2|| : 0.0362 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 | | 0.009472 | | 6 6 | 1 1 | 21 | | -0.024205 | | 7 7 | 1 1 | 23 | | -0.024205 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.383823 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.383823 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.821410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.007229 Printed all double excitations greater than 0.199869 -------------------------- 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= 1.092279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9408944057 25.6030391734 2 0.9703087080 26.4034430569 3 1.0058555089 27.3707207135 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.119952737784956 @@ 1 2 -191.090538435400532 @@ 1 3 -191.054991634502358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3626 % Double Excitation Contribution (+/-): 0.0023 % / 99.6351 % ||T1||/||T2|| : 0.0603 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 | | -0.042505 | | 7 7 | 1 1 | 23 | | 0.042505 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.012044 Printed all double excitations greater than 0.199637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0946 % Double Excitation Contribution (+/-): 90.7349 % / 0.1706 % ||T1||/||T2|| : 0.3163 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 | | -0.209928 | | 7 7 | 1 1 | 23 | | -0.209928 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.950663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.060314 Printed all double excitations greater than 0.190689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2105 % Double Excitation Contribution (+/-): 0.1969 % / 87.5926 % ||T1||/||T2|| : 0.3729 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 | | -0.246518 | | 7 7 | 1 1 | 23 | | 0.246518 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.933066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.069887 Printed all double excitations greater than 0.187392 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= 1.005856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.942700 25.652163 2 0.972385 26.459943 3 1.007772 27.422882 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= 1.007772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.942660 25.651097 2 0.972343 26.458794 3 1.007734 27.421835 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -191.053113202500668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3666 % Double Excitation Contribution (+/-): 0.0023 % / 99.6311 % ||T1||/||T2|| : 0.0607 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 | | -0.042740 | | 7 7 | 1 1 | 23 | | 0.042740 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.012110 Printed all double excitations greater than 0.199633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4324 % Double Excitation Contribution (+/-): 90.3966 % / 0.1710 % ||T1||/||T2|| : 0.3227 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 | | -0.213778 | | 7 7 | 1 1 | 23 | | -0.213778 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.948875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.061425 Printed all double excitations greater than 0.190334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5115 % Double Excitation Contribution (+/-): 0.1975 % / 87.2911 % ||T1||/||T2|| : 0.3782 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 | | -0.249539 | | 7 7 | 1 1 | 23 | | 0.249539 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.931443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.070743 Printed all double excitations greater than 0.187071 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.972343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943378 25.670628 2 0.973164 26.481147 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.973164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943362 25.670179 2 0.973147 26.480663 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -191.087700641029130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3669 % Double Excitation Contribution (+/-): 0.0023 % / 99.6308 % ||T1||/||T2|| : 0.0607 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 | | -0.042759 | | 7 7 | 1 1 | 23 | | 0.042759 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.012115 Printed all double excitations greater than 0.199633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5647 % Double Excitation Contribution (+/-): 90.2641 % / 0.1712 % ||T1||/||T2|| : 0.3252 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 | | -0.215265 | | 7 7 | 1 1 | 23 | | -0.215265 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.948174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.061854 Printed all double excitations greater than 0.190195 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.943362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943956 25.686357 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.943956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943945 25.686037 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -191.116902625811349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3675 % Double Excitation Contribution (+/-): 0.0023 % / 99.6302 % ||T1||/||T2|| : 0.0607 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 | | -0.042794 | | 7 7 | 1 1 | 23 | | 0.042794 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.012125 Printed all double excitations greater than 0.199632 ******************************************************************************* -------------------------- 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= 1.264629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4725770129 12.8594746656 2 1.0986739335 29.8964385268 3 1.1437253789 31.1223507149 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.588270130590672 @@ 2 2 -190.962173209914397 @@ 2 3 -190.917121764581765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2693 % Double Excitation Contribution : 2.7307 % ||T1||/||T2|| : 5.9683 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 | | 0.985451 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076980 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059420 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049979 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059629 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.048209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0488 % Double Excitation Contribution : 99.9512 % ||T1||/||T2|| : 0.0221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.020885 | | 5 6 | 2 1 | 14 | | -0.005652 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.654871 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.727958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.004420 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.493144 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.493144 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.493144 | | 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | -0.493144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 1.143725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472426 12.855378 2 1.102075 29.988974 3 1.146958 31.210306 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= 1.146958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472431 12.855506 2 1.101992 29.986715 3 1.146874 31.208030 Converged root to diff. 0.000084 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -190.913973118701279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2837 % Double Excitation Contribution : 2.7163 % ||T1||/||T2|| : 5.9846 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 | | 0.985525 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076847 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059282 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049851 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059265 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.047855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0495 % Double Excitation Contribution : 99.9505 % ||T1||/||T2|| : 0.0222 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 | | 0.021031 | | 5 6 | 2 1 | 14 | | -0.005652 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.656610 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.726211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.004449 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.493122 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.493122 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.493122 | | 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | -0.493122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 1.101992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472380 12.854100 2 1.103190 30.019332 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= 1.103190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472381 12.854146 2 1.103160 30.018515 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -190.957686998491454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2884 % Double Excitation Contribution : 2.7116 % ||T1||/||T2|| : 5.9899 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 | | 0.985549 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076809 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059239 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049811 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059143 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.047747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0497 % Double Excitation Contribution : 99.9503 % ||T1||/||T2|| : 0.0223 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 | | 0.021075 | | 5 6 | 2 1 | 14 | | -0.005646 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.657184 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.725641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.004457 Printed all double excitations greater than 0.199950 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471775 12.837649 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471774 12.837633 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -191.589072782711526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3476 % Double Excitation Contribution : 2.6524 % ||T1||/||T2|| : 6.0582 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 | | 0.985852 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076211 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058661 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049269 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.057690 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.046309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032572 ******************************************************************************* -------------------------- 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= 1.213964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4408400238 11.9958672633 2 1.0774063145 29.3177171728 3 1.0890055044 29.6333471858 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.620007119624120 @@ 2 2 -190.983440828992599 @@ 2 3 -190.971841639087216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2463 % Double Excitation Contribution (+/-): 0.1979 % / 0.5558 % ||T1||/||T2|| : 11.4753 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 | | 0.994265 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033489 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024192 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030470 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.019108 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.018607 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.024711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0084 % Double Excitation Contribution (+/-): 38.2505 % / 61.7411 % ||T1||/||T2|| : 0.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.007504 | | 2 1 | 1 2 | 3 | | 0.002844 | | 5 6 | 1 1 | 13 | | 0.002329 | | 5 6 | 2 1 | 14 | | -0.002848 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.561692 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.614467 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.510033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.001833 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0550 % Double Excitation Contribution (+/-): 25.9961 % / 73.9489 % ||T1||/||T2|| : 0.0235 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 | | -0.022280 | | 5 6 | 2 1 | 14 | | 0.006813 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.504738 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.539314 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.648329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.004692 Printed all double excitations greater than 0.199945 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= 1.089006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440674 11.991342 2 1.080690 29.407065 3 1.092538 29.729461 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= 1.092538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440680 11.991525 2 1.080600 29.404625 3 1.092441 29.726835 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -190.968406012973730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1968 % / 0.5529 % ||T1||/||T2|| : 11.5058 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 | | 0.994285 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033420 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024127 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030402 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018982 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.018454 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.024544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0085 % Double Excitation Contribution (+/-): 37.3575 % / 62.6340 % ||T1||/||T2|| : 0.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.007532 | | 2 1 | 1 2 | 3 | | 0.002859 | | 5 6 | 1 1 | 13 | | 0.002292 | | 5 6 | 2 1 | 14 | | -0.002971 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.564084 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.607214 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.517385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.001846 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0544 % Double Excitation Contribution (+/-): 26.6858 % / 73.2599 % ||T1||/||T2|| : 0.0233 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 | | -0.022144 | | 5 6 | 2 1 | 14 | | 0.006803 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.511349 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.541561 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.642229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.004664 Printed all double excitations greater than 0.199946 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= 1.080600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440658 11.990907 2 1.080902 29.412853 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= 1.080902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440658 11.990922 2 1.080895 29.412645 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -190.979952290214726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1968 % / 0.5529 % ||T1||/||T2|| : 11.5058 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 | | 0.994285 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033420 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024127 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030402 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018983 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.018453 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.024544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0085 % Double Excitation Contribution (+/-): 37.3575 % / 62.6340 % ||T1||/||T2|| : 0.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.007532 | | 2 1 | 1 2 | 3 | | 0.002859 | | 5 6 | 1 1 | 13 | | 0.002290 | | 5 6 | 2 1 | 14 | | -0.002971 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.564084 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.607214 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.517385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.001846 Printed all double excitations greater than 0.199991 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439990 11.972729 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439989 11.972704 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -191.620858358848352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2668 % Double Excitation Contribution (+/-): 0.1922 % / 0.5410 % ||T1||/||T2|| : 11.6355 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 | | 0.994372 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033123 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023847 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030112 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018481 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.017837 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.023851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017126 ******************************************************************************* -------------------------- 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= 1.264629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4725770120 12.8594746418 2 1.0986739384 29.8964386597 3 1.1437253786 31.1223507089 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.588270131465521 @@ 3 2 -190.962173205027909 @@ 3 3 -190.917121764803085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2693 % Double Excitation Contribution : 2.7307 % ||T1||/||T2|| : 5.9683 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 | | 0.985451 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049979 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059420 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076980 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.048209 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0488 % Double Excitation Contribution : 99.9512 % ||T1||/||T2|| : 0.0221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.020885 | | 5 7 | 2 1 | 15 | | -0.005652 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.654871 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.727958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.004420 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.493144 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.493145 | | 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.493145 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.493144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 1.143725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472426 12.855378 2 1.102075 29.988974 3 1.146958 31.210306 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= 1.146958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472431 12.855506 2 1.101992 29.986715 3 1.146874 31.208030 Converged root to diff. 0.000084 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -190.913973118711283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2837 % Double Excitation Contribution : 2.7163 % ||T1||/||T2|| : 5.9846 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 | | 0.985525 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049851 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059282 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076847 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.047855 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0495 % Double Excitation Contribution : 99.9505 % ||T1||/||T2|| : 0.0222 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 | | 0.021031 | | 5 7 | 2 1 | 15 | | -0.005652 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.656610 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.726211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.004449 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.493122 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.493122 | | 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.493122 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.493122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 1.101992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472380 12.854100 2 1.103190 30.019332 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= 1.103190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472381 12.854146 2 1.103160 30.018514 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -190.957687001147434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2884 % Double Excitation Contribution : 2.7116 % ||T1||/||T2|| : 5.9899 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 | | 0.985549 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049811 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059239 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076809 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.047747 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0497 % Double Excitation Contribution : 99.9503 % ||T1||/||T2|| : 0.0223 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 | | 0.021075 | | 5 7 | 2 1 | 15 | | -0.005646 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.657184 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.725641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.004457 Printed all double excitations greater than 0.199950 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471775 12.837649 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471774 12.837633 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -191.589072782704079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3476 % Double Excitation Contribution : 2.6524 % ||T1||/||T2|| : 6.0582 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 | | 0.985852 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049269 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058661 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076211 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.046309 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.057690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032572 ******************************************************************************* -------------------------- 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= 1.213964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4408400240 11.9958672670 2 1.0774063140 29.3177171614 3 1.0890055037 29.6333471672 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.620007119486957 @@ 3 2 -190.983440829410569 @@ 3 3 -190.971841639770787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2463 % Double Excitation Contribution (+/-): 0.1979 % / 0.5558 % ||T1||/||T2|| : 11.4753 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 | | 0.994265 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030470 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033489 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024192 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.024711 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.019108 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.018607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0084 % Double Excitation Contribution (+/-): 38.2505 % / 61.7411 % ||T1||/||T2|| : 0.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.007504 | | 3 1 | 1 2 | 3 | | -0.002844 | | 5 7 | 1 1 | 14 | | -0.002329 | | 5 7 | 2 1 | 15 | | 0.002848 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.561694 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.614467 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.510032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.001833 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0550 % Double Excitation Contribution (+/-): 25.9961 % / 73.9489 % ||T1||/||T2|| : 0.0235 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 | | -0.022280 | | 5 7 | 2 1 | 15 | | 0.006813 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.539311 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.504738 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.648332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.004692 Printed all double excitations greater than 0.199945 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= 1.089006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440674 11.991342 2 1.080690 29.407065 3 1.092538 29.729461 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= 1.092538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440680 11.991525 2 1.080600 29.404625 3 1.092441 29.726835 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -190.968406013001982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1968 % / 0.5529 % ||T1||/||T2|| : 11.5058 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 | | 0.994285 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030402 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033420 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024127 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.024544 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018982 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.018454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0085 % Double Excitation Contribution (+/-): 37.3575 % / 62.6340 % ||T1||/||T2|| : 0.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.007532 | | 3 1 | 1 2 | 3 | | -0.002859 | | 5 7 | 1 1 | 14 | | -0.002292 | | 5 7 | 2 1 | 15 | | 0.002971 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.564085 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.607214 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.517384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.001846 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0544 % Double Excitation Contribution (+/-): 26.6858 % / 73.2599 % ||T1||/||T2|| : 0.0233 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 | | -0.022144 | | 5 7 | 2 1 | 15 | | 0.006803 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.541559 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.511349 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.642231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.004664 Printed all double excitations greater than 0.199946 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= 1.080600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440658 11.990907 2 1.080902 29.412853 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= 1.080902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440658 11.990922 2 1.080895 29.412645 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -190.979952290327361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1968 % / 0.5529 % ||T1||/||T2|| : 11.5058 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 | | 0.994285 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030402 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033420 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024127 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.024544 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018983 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.018453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0085 % Double Excitation Contribution (+/-): 37.3575 % / 62.6340 % ||T1||/||T2|| : 0.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.007532 | | 3 1 | 1 2 | 3 | | -0.002859 | | 5 7 | 1 1 | 14 | | -0.002290 | | 5 7 | 2 1 | 15 | | 0.002971 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.564085 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.607214 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.517384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.001846 Printed all double excitations greater than 0.199991 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439990 11.972729 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439989 11.972704 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -191.620858358838376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2668 % Double Excitation Contribution (+/-): 0.1922 % / 0.5410 % ||T1||/||T2|| : 11.6355 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 | | 0.994372 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030112 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033123 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023847 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.023851 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018481 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.017837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017126 ******************************************************************************* -------------------------- 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= 1.177325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0120722329 27.5398863778 2 1.0181397507 27.7049919357 3 1.0320773859 28.0842542822 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.048774910539493 @@ 4 2 -191.042707392744660 @@ 4 3 -191.028769757543557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6460 % Double Excitation Contribution : 98.3540 % ||T1||/||T2|| : 0.1294 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 | | -0.090602 | | 7 6 | 1 1 | 8 | | -0.090602 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.637318 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.216929 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.386141 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.323408 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.386141 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.323408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.025659 Printed all double excitations greater than 0.198347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8586 % Double Excitation Contribution : 97.1414 % ||T1||/||T2|| : 0.1715 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 | | -0.119401 | | 7 6 | 1 1 | 8 | | -0.119401 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.638439 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.268020 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.345571 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.342577 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.345571 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.342577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.033815 Printed all double excitations greater than 0.197121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2888 % Double Excitation Contribution : 95.7112 % ||T1||/||T2|| : 0.2117 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 | | 0.146169 | | 7 6 | 1 1 | 8 | | -0.146169 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.487004 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.487004 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.487004 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.487004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.041419 Printed all double excitations greater than 0.195664 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= 1.032077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016146 27.650733 2 1.023174 27.841977 3 1.035121 28.167086 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= 1.035121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016072 27.648721 2 1.023065 27.839007 3 1.035060 28.165408 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -191.025787395599281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8144 % Double Excitation Contribution : 97.1856 % ||T1||/||T2|| : 0.1702 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 | | -0.118475 | | 7 6 | 1 1 | 8 | | -0.118475 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.445551 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.456737 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.396604 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.456737 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.396604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.033552 Printed all double excitations greater than 0.197165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7864 % Double Excitation Contribution : 98.2136 % ||T1||/||T2|| : 0.1349 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 | | -0.094390 | | 7 6 | 1 1 | 8 | | -0.094390 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.787907 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.319460 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.237190 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.252037 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.237190 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.252037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.026731 Printed all double excitations greater than 0.198206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4470 % Double Excitation Contribution : 95.5530 % ||T1||/||T2|| : 0.2157 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 | | 0.148842 | | 7 6 | 1 1 | 8 | | -0.148842 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.486580 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.486580 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.486580 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.486580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.042176 Printed all double excitations greater than 0.195502 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= 1.023065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016363 27.656637 2 1.023497 27.850781 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= 1.023497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016352 27.656356 2 1.023482 27.850358 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -191.037365284452704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8827 % Double Excitation Contribution : 97.1173 % ||T1||/||T2|| : 0.1723 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 | | -0.119904 | | 7 6 | 1 1 | 8 | | -0.119904 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.432621 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.460156 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.400309 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.460156 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.400309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.033957 Printed all double excitations greater than 0.197096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7151 % Double Excitation Contribution : 98.2849 % ||T1||/||T2|| : 0.1321 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 | | -0.092488 | | 7 6 | 1 1 | 8 | | -0.092488 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.795719 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.322007 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.229720 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.245586 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.229720 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.245586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.026192 Printed all double excitations greater than 0.198277 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016522 27.660962 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016518 27.660855 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -191.044329396058146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9285 % Double Excitation Contribution : 97.0715 % ||T1||/||T2|| : 0.1737 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 | | -0.120852 | | 7 6 | 1 1 | 8 | | -0.120852 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.424888 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.462012 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.402550 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.462012 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.402550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.034226 Printed all double excitations greater than 0.197050 ******************************************************************************* -------------------------- 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= 1.097834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9407756513 25.5998077026 2 0.9699114561 26.3926332809 3 0.9915957220 26.9826921723 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.120071492157223 @@ 4 2 -191.090935687370092 @@ 4 3 -191.069251421445244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3624 % Double Excitation Contribution (+/-): 0.0023 % / 99.6354 % ||T1||/||T2|| : 0.0603 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 | | -0.042489 | | 7 6 | 1 1 | 8 | | -0.042489 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475647 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518002 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475647 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.012039 Printed all double excitations greater than 0.199637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution (+/-): 0.0838 % / 99.9084 % ||T1||/||T2|| : 0.0088 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 | | -0.006012 | | 7 6 | 1 1 | 8 | | 0.006012 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.910003 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.339256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.001761 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6948 % Double Excitation Contribution (+/-): 0.0085 % / 97.2967 % ||T1||/||T2|| : 0.1664 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 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.493504 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.469265 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.493504 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.469265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.032832 Printed all double excitations greater than 0.197287 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.991596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.942990 25.660054 2 0.974509 26.517733 3 0.993807 27.042854 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.993807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.942945 25.658834 2 0.974416 26.515220 3 0.993762 27.041645 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -191.067084960997875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3669 % Double Excitation Contribution (+/-): 0.0023 % / 99.6308 % ||T1||/||T2|| : 0.0607 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 | | -0.042756 | | 7 6 | 1 1 | 8 | | -0.042756 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475575 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518023 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475575 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.012114 Printed all double excitations greater than 0.199633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0023 % Double Excitation Contribution (+/-): 0.0842 % / 99.9136 % ||T1||/||T2|| : 0.0047 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 | | 0.001614 | | 3 2 | 1 1 | 3 | | -0.001614 | | 6 7 | 1 1 | 10 | | -0.002938 | | 7 6 | 1 1 | 8 | | 0.002938 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.906136 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.338533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.000949 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7079 % Double Excitation Contribution (+/-): 0.0088 % / 97.2833 % ||T1||/||T2|| : 0.1668 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 | | -0.116348 | | 7 6 | 1 1 | 8 | | 0.116348 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.489942 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.469837 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.489942 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.469837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.032912 Printed all double excitations greater than 0.197273 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.974416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943336 25.669492 2 0.975222 26.537153 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943320 25.669051 2 0.975189 26.536248 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -191.085657928817142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3672 % Double Excitation Contribution (+/-): 0.0023 % / 99.6305 % ||T1||/||T2|| : 0.0607 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 | | -0.042773 | | 7 6 | 1 1 | 8 | | -0.042773 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475567 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518026 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475567 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.012119 Printed all double excitations greater than 0.199632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0015 % Double Excitation Contribution (+/-): 0.0842 % / 99.9142 % ||T1||/||T2|| : 0.0039 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 | | 0.001609 | | 3 2 | 1 1 | 3 | | -0.001609 | | 6 7 | 1 1 | 10 | | -0.002265 | | 7 6 | 1 1 | 8 | | 0.002265 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.905376 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.338290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.000787 Printed all double excitations greater than 0.199998 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.943320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943957 25.686380 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.943957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943945 25.686037 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -191.116902616176276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3678 % Double Excitation Contribution (+/-): 0.0023 % / 99.6299 % ||T1||/||T2|| : 0.0608 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 | | -0.042808 | | 7 6 | 1 1 | 8 | | -0.042808 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475554 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518029 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475554 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.012129 Printed all double excitations greater than 0.199632 ******************************************************************************* -------------------------- 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= 1.483476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4797573581 13.0548617976 2 0.5431975921 14.7811583803 3 1.2964267878 35.2775674240 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.581089785389906 @@ 5 2 -191.517649551353060 @@ 5 3 -190.764420355605012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5605 % Double Excitation Contribution : 1.4395 % ||T1||/||T2|| : 8.2744 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 | | 0.701886 | | 3 7 | 1 1 | 24 | | -0.701889 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051731 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution : 1.5558 % ||T1||/||T2|| : 7.9546 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 | | 0.700536 | | 3 7 | 1 1 | 24 | | 0.700534 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.032667 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.050637 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.032669 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.050635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0089 % Double Excitation Contribution : 99.9911 % ||T1||/||T2|| : 0.0094 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 | | 0.006652 | | 3 7 | 1 1 | 24 | | -0.006651 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.605401 | | 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.356114 | | 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.605403 | | 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | -0.356117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 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= 1.296427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479741 13.054414 2 0.543124 14.779169 3 1.303984 35.483205 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= 1.303984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479742 13.054439 2 0.543127 14.779250 3 1.303697 35.475392 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= 1.303697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479742 13.054438 2 0.543127 14.779247 3 1.303708 35.475689 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -190.757139507668910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5636 % Double Excitation Contribution : 1.4364 % ||T1||/||T2|| : 8.2836 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 | | 0.701899 | | 3 7 | 1 1 | 24 | | -0.701899 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051663 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4485 % Double Excitation Contribution : 1.5515 % ||T1||/||T2|| : 7.9659 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 | | 0.700550 | | 3 7 | 1 1 | 24 | | 0.700550 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.032585 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.050549 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.032585 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.050549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0084 % Double Excitation Contribution : 99.9916 % ||T1||/||T2|| : 0.0092 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 | | 0.006453 | | 3 7 | 1 1 | 24 | | -0.006453 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.602626 | | 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.360580 | | 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.602625 | | 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | -0.360579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 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= 0.543127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479691 13.053056 2 0.542958 14.774638 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= 0.542958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479691 13.053056 2 0.542958 14.774637 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -191.517889211140869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5748 % Double Excitation Contribution : 1.4252 % ||T1||/||T2|| : 8.3166 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 | | 0.701939 | | 3 7 | 1 1 | 24 | | -0.701939 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051405 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4627 % Double Excitation Contribution : 1.5373 % ||T1||/||T2|| : 8.0031 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 | | 0.700598 | | 3 7 | 1 1 | 24 | | 0.700598 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.032332 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.050259 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.032332 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.050259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024797 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479690 13.053028 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -191.581157178652802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5756 % Double Excitation Contribution : 1.4244 % ||T1||/||T2|| : 8.3189 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 | | 0.701942 | | 3 7 | 1 1 | 24 | | -0.701942 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051388 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023870 ******************************************************************************* -------------------------- 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= 1.258622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4119080110 11.2085871469 2 0.4519312054 12.2976736673 3 1.1134623772 30.2988525485 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.648939132430797 @@ 5 2 -191.608915938020033 @@ 5 3 -190.947384766273331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6863 % Double Excitation Contribution (+/-): 0.0907 % / 0.2230 % ||T1||/||T2|| : 17.8270 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 | | 0.704414 | | 3 7 | 1 1 | 24 | | 0.704414 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.013080 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013342 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013342 | | 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.013080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199686 Printed all double excitations greater than 0.011201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6441 % Double Excitation Contribution (+/-): 0.0710 % / 0.2849 % ||T1||/||T2|| : 16.7327 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 | | -0.705608 | | 3 7 | 1 1 | 24 | | 0.705608 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.017862 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013446 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.017862 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5104 % Double Excitation Contribution (+/-): 0.0412 % / 99.4484 % ||T1||/||T2|| : 0.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.070795 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.700273 | | 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.700246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.014289 Printed all double excitations greater than 0.199489 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= 1.113462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411847 11.206937 2 0.451902 12.296870 3 1.118611 30.438959 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= 1.118611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411850 11.207009 2 0.451903 12.296915 3 1.118437 30.434208 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= 1.118437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411850 11.207007 2 0.451903 12.296913 3 1.118443 30.434369 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -190.942404618091530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6868 % Double Excitation Contribution (+/-): 0.0905 % / 0.2227 % ||T1||/||T2|| : 17.8403 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 | | 0.704416 | | 3 7 | 1 1 | 24 | | 0.704416 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.013062 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013336 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013336 | | 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.013062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199687 Printed all double excitations greater than 0.011193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6446 % Double Excitation Contribution (+/-): 0.0709 % / 0.2846 % ||T1||/||T2|| : 16.7443 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 | | -0.705610 | | 3 7 | 1 1 | 24 | | 0.705610 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.017843 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013438 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.017843 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5180 % Double Excitation Contribution (+/-): 0.0415 % / 99.4405 % ||T1||/||T2|| : 0.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.071295 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.700198 | | 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.700165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.014395 Printed all double excitations greater than 0.199481 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411637 11.201223 2 0.451797 12.294008 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411637 11.201221 2 0.451796 12.294008 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -191.609050655644097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6887 % Double Excitation Contribution (+/-): 0.0898 % / 0.2215 % ||T1||/||T2|| : 17.8941 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 | | 0.704421 | | 3 7 | 1 1 | 24 | | 0.704421 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.012966 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013294 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013294 | | 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.012966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199688 Printed all double excitations greater than 0.011159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6466 % Double Excitation Contribution (+/-): 0.0705 % / 0.2828 % ||T1||/||T2|| : 16.7929 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 | | -0.705617 | | 3 7 | 1 1 | 24 | | 0.705617 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.017741 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013396 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.017741 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011889 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411624 11.200846 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -191.649223607733035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6887 % Double Excitation Contribution (+/-): 0.0898 % / 0.2215 % ||T1||/||T2|| : 17.8941 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 | | 0.704421 | | 3 7 | 1 1 | 24 | | 0.704421 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.012966 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013294 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013294 | | 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.012966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199688 Printed all double excitations greater than 0.011159 ******************************************************************************* -------------------------- 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= 1.081482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6155974601 16.7512590049 2 0.9380051258 25.5244178683 3 0.9609651188 26.1491910589 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.445249683363869 @@ 6 2 -191.122842017670422 @@ 6 3 -191.099882024687588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4469 % Double Excitation Contribution : 3.5531 % ||T1||/||T2|| : 5.2100 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 | | 0.980593 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.100882 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.080830 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073102 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8818 % Double Excitation Contribution : 64.1182 % ||T1||/||T2|| : 0.7481 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 | | 0.596780 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.584237 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.503750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.119803 Printed all double excitations greater than 0.160148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5052 % Double Excitation Contribution : 26.4948 % ||T1||/||T2|| : 1.6656 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 | | 0.855454 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.260320 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.412190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.171470 Printed all double excitations greater than 0.102946 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= 0.960965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615602 16.751371 2 0.940380 25.589046 3 0.962679 26.195828 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= 0.962679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615602 16.751386 2 0.940348 25.588176 3 0.962659 26.195285 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -191.098188093215612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4870 % Double Excitation Contribution : 3.5130 % ||T1||/||T2|| : 5.2407 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 | | 0.980791 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.099829 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.079873 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073056 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.6447 % Double Excitation Contribution : 57.3553 % ||T1||/||T2|| : 0.8623 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 | | 0.651012 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.556380 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.155224 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.468058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.130606 Printed all double excitations greater than 0.151467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6708 % Double Excitation Contribution : 33.3292 % ||T1||/||T2|| : 1.4143 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 | | 0.814460 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.316468 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.454370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.163304 Printed all double excitations greater than 0.115463 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= 0.940348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615602 16.751381 2 0.940743 25.598922 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= 0.940743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615602 16.751384 2 0.940737 25.598750 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -191.120110379825576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4932 % Double Excitation Contribution : 3.5068 % ||T1||/||T2|| : 5.2456 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 | | 0.980821 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.099664 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.079769 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073040 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.9176 % Double Excitation Contribution : 56.0824 % ||T1||/||T2|| : 0.8849 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 | | 0.660719 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.550897 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.155172 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.461180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.132541 Printed all double excitations greater than 0.149776 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615608 16.751533 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -191.445239619932380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5836 % Double Excitation Contribution : 3.4164 % ||T1||/||T2|| : 5.3170 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 | | 0.981269 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.097256 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.077534 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072936 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036967 ******************************************************************************* -------------------------- 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= 1.051003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5988307106 16.2950125437 2 0.9087588244 24.7285855237 3 0.9211023025 25.0644686497 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.462016432814181 @@ 6 2 -191.152088319088392 @@ 6 3 -191.139744840955927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0672 % Double Excitation Contribution (+/-): 0.2188 % / 0.7140 % ||T1||/||T2|| : 10.3056 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 | | 0.994534 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034508 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.044462 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020181 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028457 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027220 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.033880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1123 % Double Excitation Contribution (+/-): 0.6875 % / 5.2003 % ||T1||/||T2|| : 3.9981 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 | | 0.964452 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.056138 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.111065 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.075536 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.180276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.048529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0062 % Double Excitation Contribution (+/-): 10.8374 % / 52.1564 % ||T1||/||T2|| : 0.7665 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 | | 0.605885 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.450568 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.326376 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | 0.550243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.121665 Printed all double excitations greater than 0.158737 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= 0.921102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598810 16.294445 2 0.909382 24.745552 3 0.924575 25.158958 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= 0.924575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598813 16.294534 2 0.909372 24.745283 3 0.924483 25.156463 Converged root to diff. 0.000092 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -191.136364107687456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0793 % Double Excitation Contribution (+/-): 0.2154 % / 0.7053 % ||T1||/||T2|| : 10.3737 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 | | 0.994594 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034121 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.043909 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020135 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028421 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027186 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.033417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0120 % Double Excitation Contribution (+/-): 0.4766 % / 3.5113 % ||T1||/||T2|| : 4.9067 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 | | 0.974264 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.099918 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.060135 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.142518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7984 % Double Excitation Contribution (+/-): 12.3279 % / 61.8737 % ||T1||/||T2|| : 0.5896 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 | | 0.505896 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.480578 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.348302 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | 0.606887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.101584 Printed all double excitations greater than 0.172281 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= 0.909372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598804 16.294285 2 0.909429 24.746811 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -191.151418563054960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0801 % Double Excitation Contribution (+/-): 0.2153 % / 0.7046 % ||T1||/||T2|| : 10.3784 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 | | 0.994598 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034085 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.043866 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020134 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028421 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027187 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.033393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1568 % Double Excitation Contribution (+/-): 0.4645 % / 3.3787 % ||T1||/||T2|| : 5.0020 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 | | 0.975008 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.098781 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.059125 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.139134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039208 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598762 16.293149 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -191.462084898622606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1045 % Double Excitation Contribution (+/-): 0.2084 % / 0.6871 % ||T1||/||T2|| : 10.5199 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 | | 0.994720 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.033293 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.042751 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020030 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028336 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027115 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.032429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018926 ******************************************************************************* -------------------------- 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= 1.081482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6155974601 16.7512590049 2 0.9380051258 25.5244178697 3 0.9609651188 26.1491910597 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.445249683364921 @@ 7 2 -191.122842017622446 @@ 7 3 -191.099882024658342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4469 % Double Excitation Contribution : 3.5531 % ||T1||/||T2|| : 5.2100 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 | | 0.980593 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.100882 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.080830 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052417 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8818 % Double Excitation Contribution : 64.1182 % ||T1||/||T2|| : 0.7481 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 | | 0.596780 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.584233 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.503755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.119803 Printed all double excitations greater than 0.160148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5052 % Double Excitation Contribution : 26.4948 % ||T1||/||T2|| : 1.6656 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 | | 0.855454 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.260316 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.412194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.171470 Printed all double excitations greater than 0.102946 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= 0.960965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615602 16.751371 2 0.940380 25.589046 3 0.962679 26.195828 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= 0.962679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615602 16.751386 2 0.940348 25.588176 3 0.962659 26.195285 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -191.098188093269954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4870 % Double Excitation Contribution : 3.5130 % ||T1||/||T2|| : 5.2407 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 | | 0.980791 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.099829 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.079873 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052355 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.6447 % Double Excitation Contribution : 57.3553 % ||T1||/||T2|| : 0.8623 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 | | 0.651012 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.556377 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.155228 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.468061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.130606 Printed all double excitations greater than 0.151467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6708 % Double Excitation Contribution : 33.3292 % ||T1||/||T2|| : 1.4143 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 | | 0.814460 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.316464 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.454374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.163304 Printed all double excitations greater than 0.115463 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= 0.940348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615602 16.751381 2 0.940743 25.598922 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= 0.940743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615602 16.751384 2 0.940737 25.598750 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -191.120110379489859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4932 % Double Excitation Contribution : 3.5068 % ||T1||/||T2|| : 5.2456 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 | | 0.980821 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.099664 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.079769 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052333 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.9176 % Double Excitation Contribution : 56.0824 % ||T1||/||T2|| : 0.8849 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 | | 0.660719 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.550900 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.155169 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.461176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.132541 Printed all double excitations greater than 0.149776 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615608 16.751533 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -191.445239619930760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5836 % Double Excitation Contribution : 3.4164 % ||T1||/||T2|| : 5.3170 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 | | 0.981269 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.097256 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.077534 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052208 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036967 ******************************************************************************* -------------------------- 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= 1.051003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5988307106 16.2950125439 2 0.9087588243 24.7285855213 3 0.9211023029 25.0644686610 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.462016432807957 @@ 7 2 -191.152088319179683 @@ 7 3 -191.139744840541510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0672 % Double Excitation Contribution (+/-): 0.2188 % / 0.7140 % ||T1||/||T2|| : 10.3056 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 | | 0.994534 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034508 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.033880 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.044462 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020181 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027220 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1123 % Double Excitation Contribution (+/-): 0.6875 % / 5.2003 % ||T1||/||T2|| : 3.9981 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 | | 0.964452 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.056134 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.075536 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.111061 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.180280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.048529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0062 % Double Excitation Contribution (+/-): 10.8374 % / 52.1564 % ||T1||/||T2|| : 0.7665 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 | | 0.605885 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | 0.450591 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.326376 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | 0.550221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.121665 Printed all double excitations greater than 0.158737 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= 0.921102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598810 16.294445 2 0.909382 24.745552 3 0.924575 25.158958 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= 0.924575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598813 16.294534 2 0.909372 24.745283 3 0.924483 25.156463 Converged root to diff. 0.000092 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -191.136364107484496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0793 % Double Excitation Contribution (+/-): 0.2154 % / 0.7053 % ||T1||/||T2|| : 10.3737 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 | | 0.994594 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034121 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.033417 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.043909 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020135 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027186 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0120 % Double Excitation Contribution (+/-): 0.4766 % / 3.5113 % ||T1||/||T2|| : 4.9067 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 | | 0.974264 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.060135 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.099921 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.142515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7984 % Double Excitation Contribution (+/-): 12.3279 % / 61.8737 % ||T1||/||T2|| : 0.5896 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 | | 0.505896 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | 0.480584 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.348302 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | 0.606881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.101584 Printed all double excitations greater than 0.172281 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= 0.909372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598804 16.294285 2 0.909429 24.746810 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -191.151418564246910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0801 % Double Excitation Contribution (+/-): 0.2153 % / 0.7046 % ||T1||/||T2|| : 10.3784 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 | | 0.994598 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034086 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.033393 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.043866 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020134 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027187 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1568 % Double Excitation Contribution (+/-): 0.4645 % / 3.3787 % ||T1||/||T2|| : 5.0020 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 | | 0.975008 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.059125 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.098779 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.139136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039208 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598762 16.293149 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -191.462084898610101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1045 % Double Excitation Contribution (+/-): 0.2084 % / 0.6871 % ||T1||/||T2|| : 10.5199 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 | | 0.994720 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.033293 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.032429 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.042751 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020030 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027115 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018926 ******************************************************************************* -------------------------- 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= 1.253988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4797357321 13.0542733260 2 0.4832153889 13.1489596043 3 1.0808282660 29.4108332122 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.581111411321984 @@ 8 2 -191.577631754517114 @@ 8 3 -190.980018877402898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5644 % Double Excitation Contribution : 1.4356 % ||T1||/||T2|| : 8.2859 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 | | 0.701902 | | 3 6 | 1 1 | 8 | | 0.701902 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038672 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032654 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032654 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6551 % Double Excitation Contribution : 1.3449 % ||T1||/||T2|| : 8.5646 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 | | -0.702205 | | 3 6 | 1 1 | 8 | | 0.702205 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038765 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.029139 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.029139 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.038765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution : 99.9986 % ||T1||/||T2|| : 0.0038 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 | | 0.002422 | | 3 6 | 1 1 | 8 | | -0.002422 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.705116 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.705116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199999 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= 1.080828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479724 13.053960 2 0.483203 13.148635 3 1.088444 29.618057 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= 1.088444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479725 13.053981 2 0.483204 13.148657 3 1.088125 29.609400 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= 1.088125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479725 13.053981 2 0.483204 13.148656 3 1.088139 29.609761 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -190.972708402124454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5670 % Double Excitation Contribution : 1.4330 % ||T1||/||T2|| : 8.2935 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 | | 0.701911 | | 3 6 | 1 1 | 8 | | 0.701911 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038638 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032613 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032613 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6571 % Double Excitation Contribution : 1.3429 % ||T1||/||T2|| : 8.5713 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 | | -0.702213 | | 3 6 | 1 1 | 8 | | 0.702213 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038728 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.029105 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.029105 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.038728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution : 99.9986 % ||T1||/||T2|| : 0.0037 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 | | 0.002376 | | 3 6 | 1 1 | 8 | | -0.002376 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.705075 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.705075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199999 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479689 13.052992 2 0.483167 13.147643 Converged root to diff. 0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -191.577680135956967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5756 % Double Excitation Contribution : 1.4244 % ||T1||/||T2|| : 8.3190 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 | | 0.701942 | | 3 6 | 1 1 | 8 | | 0.701942 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038508 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032468 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032468 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6642 % Double Excitation Contribution : 1.3358 % ||T1||/||T2|| : 8.5943 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 | | -0.702238 | | 3 6 | 1 1 | 8 | | 0.702238 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038581 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.028978 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.028978 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.038581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023115 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479688 13.052986 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -191.581158726964304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5756 % Double Excitation Contribution : 1.4244 % ||T1||/||T2|| : 8.3190 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 | | 0.701942 | | 3 6 | 1 1 | 8 | | 0.701942 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038508 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032468 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032468 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023870 ******************************************************************************* -------------------------- 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= 1.219390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4519226869 12.2974418660 2 0.4852289729 13.2037520120 3 1.0546487751 28.6984530255 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.608924456561709 @@ 8 2 -191.575618170520301 @@ 8 3 -191.006198368356195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6442 % Double Excitation Contribution (+/-): 0.0709 % / 0.2848 % ||T1||/||T2|| : 16.7360 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 | | 0.705609 | | 3 6 | 1 1 | 8 | | 0.705609 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016266 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.015032 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015032 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6045 % Double Excitation Contribution (+/-): 0.0752 % / 0.3203 % ||T1||/||T2|| : 15.8695 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 | | -0.705578 | | 3 6 | 1 1 | 8 | | 0.705578 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016245 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.016757 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.016757 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199604 Printed all double excitations greater than 0.012578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0037 % Double Excitation Contribution (+/-): 99.4656 % / 0.5307 % ||T1||/||T2|| : 0.0061 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 | | 0.004141 | | 3 6 | 1 1 | 8 | | -0.004141 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.994538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.001216 Printed all double excitations greater than 0.199996 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= 1.054649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451890 12.296563 2 0.485209 13.203213 3 1.061390 28.881888 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= 1.061390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451892 12.296620 2 0.485211 13.203262 3 1.061127 28.874736 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= 1.061127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451892 12.296617 2 0.485211 13.203260 3 1.061137 28.875015 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -190.999709839064735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6448 % Double Excitation Contribution (+/-): 0.0708 % / 0.2844 % ||T1||/||T2|| : 16.7490 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 | | 0.705611 | | 3 6 | 1 1 | 8 | | 0.705611 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016251 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.015017 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015017 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6052 % Double Excitation Contribution (+/-): 0.0750 % / 0.3197 % ||T1||/||T2|| : 15.8844 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 | | -0.705580 | | 3 6 | 1 1 | 8 | | 0.705580 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016230 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.016735 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.016735 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199605 Printed all double excitations greater than 0.012566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0036 % Double Excitation Contribution (+/-): 99.4562 % / 0.5402 % ||T1||/||T2|| : 0.0060 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 | | 0.004080 | | 3 6 | 1 1 | 8 | | -0.004080 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.994427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.001199 Printed all double excitations greater than 0.199996 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451801 12.294123 2 0.485152 13.201644 Converged root to diff. 0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -191.575695640947345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6466 % Double Excitation Contribution (+/-): 0.0705 % / 0.2829 % ||T1||/||T2|| : 16.7908 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 | | 0.705617 | | 3 6 | 1 1 | 8 | | 0.705617 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016192 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014951 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014951 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6076 % Double Excitation Contribution (+/-): 0.0747 % / 0.3177 % ||T1||/||T2|| : 15.9325 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 | | -0.705588 | | 3 6 | 1 1 | 8 | | 0.705588 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016173 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.016658 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.016658 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199607 Printed all double excitations greater than 0.012528 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451793 12.293914 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -191.609054085635279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6466 % Double Excitation Contribution (+/-): 0.0705 % / 0.2829 % ||T1||/||T2|| : 16.7908 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 | | 0.705617 | | 3 6 | 1 1 | 8 | | 0.705617 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016192 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014951 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014951 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011890 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -191.7433983400 Total MP2 energy: -192.0512471233 Total CC2 energy: -192.0521691677 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.1720775 | 31.89385 | 257241.282 | 99.27 | | ^1Ag | 2 | 1.3731448 | 37.36517 | 301370.453 | 98.51 | | ^1Ag | 3 | 1.5982721 | 43.49120 | 350780.169 | 95.78 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0621184 | 28.90171 | 233108.033 | 99.80 | | ^3Ag | 2 | 1.1193079 | 30.45792 | 245659.697 | 99.75 | | ^3Ag | 3 | 1.4796041 | 40.26208 | 324735.565 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4684455 | 12.74705 | 102811.898 | 98.15 | | ^1B3u | 2 | 1.6564635 | 45.07466 | 363551.708 | 97.74 | | ^1B3u | 3 | 2.0313562 | 55.27601 | 445831.151 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4359912 | 11.86392 | 95689.012 | 99.42 | | ^3B3u | 2 | 1.6199021 | 44.07978 | 355527.423 | 99.34 | | ^3B3u | 3 | 2.0313548 | 55.27598 | 445830.847 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4684451 | 12.74704 | 102811.821 | 98.15 | | ^1B2u | 2 | 1.6564633 | 45.07466 | 363551.670 | 97.74 | | ^1B2u | 3 | 2.0314481 | 55.27851 | 445851.317 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4359912 | 11.86393 | 95689.016 | 99.42 | | ^3B2u | 2 | 1.6199026 | 44.07979 | 355527.522 | 99.34 | | ^3B2u | 3 | 2.0313546 | 55.27597 | 445830.805 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1583492 | 31.52028 | 254228.253 | 99.21 | | ^1B1g | 2 | 1.1720776 | 31.89385 | 257241.304 | 99.09 | | ^1B1g | 3 | 1.7645969 | 48.01712 | 387284.248 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1193079 | 30.45792 | 245659.697 | 99.75 | | ^3B1g | 2 | 1.1585265 | 31.52511 | 254267.169 | 99.71 | | ^3B1g | 3 | 1.7645940 | 48.01704 | 387283.605 | 0.09 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4814244 | 13.10022 | 105660.439 | 99.02 | | ^1B1u | 2 | 0.5472464 | 14.89133 | 120106.692 | 98.91 | | ^1B1u | 3 | 1.6032171 | 43.62576 | 351865.484 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4131420 | 11.24217 | 90674.186 | 99.74 | | ^3B1u | 2 | 0.4528069 | 12.32150 | 99379.637 | 99.71 | | ^3B1u | 3 | 1.5268770 | 41.54844 | 335110.766 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6199415 | 16.86947 | 136061.428 | 98.39 | | ^1B2g | 2 | 0.9591722 | 26.10040 | 210513.960 | 98.86 | | ^1B2g | 3 | 1.5564123 | 42.35213 | 341593.014 | 97.23 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6014227 | 16.36554 | 131997.019 | 99.52 | | ^3B2g | 2 | 0.9147467 | 24.89152 | 200763.694 | 99.65 | | ^3B2g | 3 | 1.5443557 | 42.02406 | 338946.892 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6199415 | 16.86947 | 136061.432 | 98.39 | | ^1B3g | 2 | 0.9591722 | 26.10040 | 210513.970 | 98.86 | | ^1B3g | 3 | 1.5564126 | 42.35214 | 341593.087 | 97.23 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6014226 | 16.36554 | 131997.003 | 99.52 | | ^3B3g | 2 | 0.9147467 | 24.89152 | 200763.692 | 99.65 | | ^3B3g | 3 | 1.5443586 | 42.02413 | 338947.525 | 99.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4814244 | 13.10022 | 105660.439 | 99.02 | | ^1Au | 2 | 0.4850319 | 13.19839 | 106452.207 | 99.06 | | ^1Au | 3 | 1.9600421 | 53.33546 | 430179.520 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4528069 | 12.32150 | 99379.621 | 99.71 | | ^3Au | 2 | 0.4865659 | 13.24013 | 106788.866 | 99.69 | | ^3Au | 3 | 1.9600426 | 53.33547 | 430179.617 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -190.8800916343 2 ^1Ag -190.6790243363 3 ^1Ag -190.4538971035 1 ^3Ag -190.9900508109 2 ^3Ag -190.9328612188 3 ^3Ag -190.5725650515 1 ^1B3u -191.5837236876 2 ^1B3u -190.3957056885 3 ^1B3u -190.0208129606 1 ^3B3u -191.6161779456 2 ^3B3u -190.4322670224 3 ^3B3u -190.0208143431 1 ^1B2u -191.5837240392 2 ^1B2u -190.3957058607 3 ^1B2u -190.0207210744 1 ^3B2u -191.6161779261 2 ^3B2u -190.4322665698 3 ^3B2u -190.0208145340 1 ^1B1g -190.8938200055 2 ^1B1g -190.8800915350 3 ^1B1g -190.2875722795 1 ^3B1g -190.9328612188 2 ^3B1g -190.8936426894 3 ^3B1g -190.2875752106 1 ^1B1u -191.5707447781 2 ^1B1u -191.5049228086 3 ^1B1u -190.4489520425 1 ^3B1u -191.6390271727 2 ^3B1u -191.5993622186 3 ^3B1u -190.5252921554 1 ^1B2g -191.4322276792 2 ^1B2g -191.0929969802 3 ^1B2g -190.4957568614 1 ^3B2g -191.4507464916 2 ^3B2g -191.1374224628 3 ^3B2g -190.5078134817 1 ^1B3g -191.4322276644 2 ^1B3g -191.0929969343 3 ^1B3g -190.4957565305 1 ^3B3g -191.4507465625 2 ^3B3g -191.1374224714 3 ^3B3g -190.5078105973 1 ^1Au -191.5707447801 2 ^1Au -191.5671372212 3 ^1Au -190.0921270365 1 ^3Au -191.5993622919 2 ^3Au -191.5656032893 3 ^3Au -190.0921265942 Total SCF energy: -191.7433983400 Total RSTAR energy: -192.0521691677 Total CCSD energy: -192.0575871222 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0229623 | 27.83622 | 224514.279 | 0.30 | | ^1Ag | 2 | 1.1034027 | 30.02511 | 242168.896 | 26.65 | | ^1Ag | 3 | 1.1814484 | 32.14885 | 259297.959 | 46.27 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0437593 | 28.40214 | 229078.696 | 1.81 | | ^3Ag | 2 | 1.0540652 | 28.68257 | 231340.569 | 95.11 | | ^3Ag | 3 | 1.0922792 | 29.72243 | 239727.577 | 35.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4688514 | 12.75810 | 102900.986 | 97.69 | | ^1B3u | 2 | 1.2201619 | 33.20229 | 267794.586 | 0.06 | | ^1B3u | 3 | 1.2646293 | 34.41231 | 277554.040 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4366030 | 11.88057 | 95823.286 | 99.36 | | ^3B3u | 2 | 1.1944916 | 32.50377 | 262160.602 | 0.01 | | ^3B3u | 3 | 1.2139637 | 33.03363 | 266434.230 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4688514 | 12.75810 | 102900.986 | 97.69 | | ^1B2u | 2 | 1.2201620 | 33.20230 | 267794.603 | 0.06 | | ^1B2u | 3 | 1.2646293 | 34.41231 | 277554.042 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4366031 | 11.88057 | 95823.293 | 99.36 | | ^3B2u | 2 | 1.1944916 | 32.50377 | 262160.599 | 0.01 | | ^3B2u | 3 | 1.2139637 | 33.03363 | 266434.234 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1034028 | 30.02512 | 242168.911 | 15.52 | | ^1B1g | 2 | 1.1223555 | 30.54085 | 246328.549 | 31.51 | | ^1B1g | 3 | 1.1773248 | 32.03664 | 258392.933 | 57.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0437594 | 28.40214 | 229078.700 | 1.81 | | ^3B1g | 2 | 1.0890207 | 29.63376 | 239012.422 | 10.00 | | ^3B1g | 3 | 1.0978336 | 29.87357 | 240946.628 | 76.39 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4795365 | 13.04885 | 105246.096 | 98.66 | | ^1B1u | 2 | 0.5435514 | 14.79079 | 119295.742 | 98.56 | | ^1B1u | 3 | 1.4834763 | 40.36744 | 325585.415 | 0.39 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4106868 | 11.17536 | 90135.342 | 99.70 | | ^3B1u | 2 | 0.4512659 | 12.27957 | 99041.406 | 99.66 | | ^3B1u | 3 | 1.2586223 | 34.24885 | 276235.654 | 0.98 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6155698 | 16.75051 | 135101.957 | 97.39 | | ^1B2g | 2 | 0.9554751 | 25.99980 | 209702.535 | 96.83 | | ^1B2g | 3 | 1.0814824 | 29.42863 | 237357.948 | 1.37 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5980942 | 16.27497 | 131266.504 | 99.32 | | ^3B2g | 2 | 0.9123604 | 24.82659 | 200239.961 | 99.46 | | ^3B2g | 3 | 1.0510034 | 28.59926 | 230668.574 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6155698 | 16.75051 | 135101.957 | 97.39 | | ^1B3g | 2 | 0.9554751 | 25.99980 | 209702.535 | 96.83 | | ^1B3g | 3 | 1.0814824 | 29.42863 | 237357.948 | 1.37 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5980942 | 16.27497 | 131266.504 | 99.32 | | ^3B3g | 2 | 0.9123604 | 24.82659 | 200239.961 | 99.46 | | ^3B3g | 3 | 1.0510034 | 28.59926 | 230668.574 | 0.29 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4795365 | 13.04885 | 105246.096 | 98.66 | | ^1Au | 2 | 0.4829406 | 13.14148 | 105993.204 | 98.73 | | ^1Au | 3 | 1.2539876 | 34.12274 | 275218.470 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4512659 | 12.27957 | 99041.406 | 99.66 | | ^3Au | 2 | 0.4847841 | 13.19165 | 106397.811 | 99.63 | | ^3Au | 3 | 1.2193895 | 33.18128 | 267625.068 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -191.0346247892 2 ^1Ag -190.9541844362 3 ^1Ag -190.8761386793 1 ^3Ag -191.0138277766 2 ^3Ag -191.0035219239 3 ^3Ag -190.9653079038 1 ^1B3u -191.5887357283 2 ^1B3u -190.8374251990 3 ^1B3u -190.7929578532 1 ^3B3u -191.6209841003 2 ^3B3u -190.8630955203 3 ^3B3u -190.8436234371 1 ^1B2u -191.5887357264 2 ^1B2u -190.8374251205 3 ^1B2u -190.7929578445 1 ^3B2u -191.6209840682 2 ^3B2u -190.8630955329 3 ^3B2u -190.8436234176 1 ^1B1g -190.9541843652 2 ^1B1g -190.9352316592 3 ^1B1g -190.8802622812 1 ^3B1g -191.0138277581 2 ^3B1g -190.9685663879 3 ^3B1g -190.9597534953 1 ^1B1u -191.5780506193 2 ^1B1u -191.5140357226 3 ^1B1u -190.5741108026 1 ^3B1u -191.6469002825 2 ^3B1u -191.6063212704 3 ^3B1u -190.7989648627 1 ^1B2g -191.4420173069 2 ^1B2g -191.1021120614 3 ^1B2g -190.9761047280 1 ^3B2g -191.4594929177 2 ^3B2g -191.1452267186 3 ^3B2g -191.0065837566 1 ^1B3g -191.4420173069 2 ^1B3g -191.1021120614 3 ^1B3g -190.9761047282 1 ^3B3g -191.4594929155 2 ^3B3g -191.1452267188 3 ^3B3g -191.0065837559 1 ^1Au -191.5780506195 2 ^1Au -191.5746465456 3 ^1Au -190.8035994957 1 ^3Au -191.6063212703 2 ^3Au -191.5728030203 3 ^3Au -190.8381975809 Total SCF energy: -191.7433983400 Total RSTAR energy: -192.0575871222 Total CC3 energy: -192.0608471434 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9271344 | 25.22861 | 203482.486 | 0.13 | | ^1Ag | 2 | 1.0165205 | 27.66093 | 223100.453 | 5.62 | | ^1Ag | 3 | 1.0234824 | 27.85037 | 224628.425 | 3.33 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9439445 | 25.68604 | 207171.873 | 0.37 | | ^3Ag | 2 | 0.9731465 | 26.48066 | 213580.968 | 9.56 | | ^3Ag | 3 | 1.0077339 | 27.42184 | 221172.033 | 12.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4717744 | 12.83763 | 103542.503 | 97.35 | | ^1B3u | 2 | 1.1031601 | 30.01851 | 242115.664 | 0.05 | | ^1B3u | 3 | 1.1468740 | 31.20803 | 251709.751 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4399888 | 11.97270 | 96566.375 | 99.27 | | ^3B3u | 2 | 1.0808949 | 29.41265 | 237228.997 | 0.01 | | ^3B3u | 3 | 1.0924411 | 29.72684 | 239763.112 | 0.05 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4717744 | 12.83763 | 103542.503 | 97.35 | | ^1B2u | 2 | 1.1031601 | 30.01851 | 242115.663 | 0.05 | | ^1B2u | 3 | 1.1468740 | 31.20803 | 251709.751 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4399888 | 11.97270 | 96566.375 | 99.27 | | ^3B2u | 2 | 1.0808949 | 29.41265 | 237228.997 | 0.01 | | ^3B2u | 3 | 1.0924411 | 29.72684 | 239763.112 | 0.05 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0165177 | 27.66085 | 223099.856 | 2.93 | | ^1B1g | 2 | 1.0234819 | 27.85036 | 224628.302 | 1.72 | | ^1B1g | 3 | 1.0350597 | 28.16541 | 227169.355 | 4.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9439445 | 25.68604 | 207171.875 | 0.37 | | ^3B1g | 2 | 0.9751892 | 26.53625 | 214029.291 | 0.00 | | ^3B1g | 3 | 0.9937622 | 27.04164 | 218105.587 | 2.71 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4796900 | 13.05303 | 105279.777 | 98.58 | | ^1B1u | 2 | 0.5429579 | 14.77464 | 119165.491 | 98.46 | | ^1B1u | 3 | 1.3037076 | 35.47569 | 286130.750 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4116235 | 11.20085 | 90340.923 | 99.69 | | ^3B1u | 2 | 0.4517965 | 12.29401 | 99157.867 | 99.65 | | ^3B1u | 3 | 1.1184425 | 30.43437 | 245469.759 | 0.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6156075 | 16.75153 | 135110.233 | 96.58 | | ^1B2g | 2 | 0.9407368 | 25.59875 | 206467.853 | 43.92 | | ^1B2g | 3 | 0.9626591 | 26.19529 | 211279.238 | 66.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5987622 | 16.29315 | 131413.122 | 99.10 | | ^3B2g | 2 | 0.9094286 | 24.74681 | 199596.501 | 96.16 | | ^3B2g | 3 | 0.9244830 | 25.15646 | 202900.572 | 25.80 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6156075 | 16.75153 | 135110.233 | 96.58 | | ^1B3g | 2 | 0.9407368 | 25.59875 | 206467.853 | 43.92 | | ^1B3g | 3 | 0.9626591 | 26.19529 | 211279.238 | 66.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5987622 | 16.29315 | 131413.122 | 99.10 | | ^3B3g | 2 | 0.9094286 | 24.74681 | 199596.500 | 96.16 | | ^3B3g | 3 | 0.9244830 | 25.15646 | 202900.572 | 25.80 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4796884 | 13.05299 | 105279.437 | 98.58 | | ^1Au | 2 | 0.4831670 | 13.14764 | 106042.900 | 98.66 | | ^1Au | 3 | 1.0881387 | 29.60976 | 238818.847 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4517931 | 12.29391 | 99157.114 | 99.65 | | ^3Au | 2 | 0.4851515 | 13.20164 | 106478.446 | 99.61 | | ^3Au | 3 | 1.0611373 | 28.87501 | 232892.717 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -191.1337127086 2 ^1Ag -191.0443266748 3 ^1Ag -191.0373647246 1 ^3Ag -191.1169026258 2 ^3Ag -191.0877006410 3 ^3Ag -191.0531132025 1 ^1B3u -191.5890727827 2 ^1B3u -190.9576869985 3 ^1B3u -190.9139731187 1 ^3B3u -191.6208583588 2 ^3B3u -190.9799522902 3 ^3B3u -190.9684060130 1 ^1B2u -191.5890727827 2 ^1B2u -190.9576870011 3 ^1B2u -190.9139731187 1 ^3B2u -191.6208583588 2 ^3B2u -190.9799522903 3 ^3B2u -190.9684060130 1 ^1B1g -191.0443293961 2 ^1B1g -191.0373652845 3 ^1B1g -191.0257873956 1 ^3B1g -191.1169026162 2 ^3B1g -191.0856579288 3 ^3B1g -191.0670849610 1 ^1B1u -191.5811571787 2 ^1B1u -191.5178892111 3 ^1B1u -190.7571395077 1 ^3B1u -191.6492236077 2 ^3B1u -191.6090506556 3 ^3B1u -190.9424046181 1 ^1B2g -191.4452396199 2 ^1B2g -191.1201103798 3 ^1B2g -191.0981880932 1 ^3B2g -191.4620848986 2 ^3B2g -191.1514185631 3 ^3B2g -191.1363641077 1 ^1B3g -191.4452396199 2 ^1B3g -191.1201103795 3 ^1B3g -191.0981880933 1 ^3B3g -191.4620848986 2 ^3B3g -191.1514185642 3 ^3B3g -191.1363641075 1 ^1Au -191.5811587270 2 ^1Au -191.5776801360 3 ^1Au -190.9727084021 1 ^3Au -191.6090540856 2 ^3Au -191.5756956409 3 ^3Au -190.9997098391 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1510.551 278.918 Date and time (Linux) : Wed Oct 9 10:00:35 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 11 seconds Total wall time used in DALTON: 4 minutes 39 seconds Date and time (Linux) : Wed Oct 9 10:00:35 2019 Host name : nazare079.cluster