************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 10:05:58 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 1.200 ******************************************************************* *********** 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-pVTZ" 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 0.60000000 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- 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 0.6000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 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: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.830468 0.000000 1.000000 0.000000 IC 3.830468 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131936.62 MHz ( 4.400932 cm-1) @ Nuclear repulsion energy : 67.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 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: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.09 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 -26.603910 -2.313174 -0.553346 Huckel EHT eigenvalues for symmetry : 2 -1.010357 Huckel EHT eigenvalues for symmetry : 3 -1.010357 Huckel EHT eigenvalues for symmetry : 5 -26.486882 -1.226376 -0.186712 Huckel EHT eigenvalues for symmetry : 6 -0.449643 Huckel EHT eigenvalues for symmetry : 7 -0.449643 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:05:58 2019 Host name : nazare070.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 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -193.774493049 7.88D+00 -1.94D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.930131 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -195.327029154 2.17D+00 -1.55D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.917357 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -195.475041133 8.14D-01 -1.48D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.940671 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -195.493889555 1.01D-01 -1.88D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933777 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -195.494714878 2.16D-02 -8.25D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934316 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -195.494741770 2.48D-03 -2.69D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934178 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -195.494742131 4.72D-04 -3.61D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934192 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -195.494742137 1.93D-05 -6.29D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934188 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -195.494742137 1.48D-06 -1.31D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934188 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -195.494742137 3.20D-07 -1.14D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -195.494742137390 3.20D-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 -26.53893689 -3.05650479 -1.19556725 0.69433096 0.75988665 1.73932368 2.46961320 3.32002450 5.44318618 6.70837663 7.28957423 8.62420563 9.81026673 14.12202643 16.16019620 22.42943325 2 B3u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170 7.50085889 8.51093198 10.21718044 3 B2u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170 7.50085889 8.51093198 10.21718044 4 B1g 1.73932368 6.70837663 8.62420563 5 B1u -26.49326726 -1.22356232 0.56974586 1.48913310 2.31572173 2.75464840 3.77472379 4.92438104 8.57615966 8.57697385 9.63639396 10.47701791 10.71659177 19.01852184 22.45875641 87.54051487 6 B2g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423 8.03179285 10.00178066 14.40451658 7 B3g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423 8.03179285 10.00178066 14.40451658 8 Au 2.75464840 8.57615966 10.47701791 E(LUMO) : 0.56974586 au (symmetry 5) - E(HOMO) : -0.20684836 au (symmetry 7) ------------------------------------------ gap : 0.77659421 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.152 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -195.494742137390 @ Nuclear repulsion: 67.500000000000 @ Electronic energy: -262.994742137390 @ Final gradient norm: 0.000000319541 Date and time (Linux) : Wed Oct 9 10:05:58 2019 Host name : nazare070.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 0.7014 -0.0633 0.0289 -0.0642 -0.0145 -0.0000 0.1218 2 F :s -0.0076 0.5857 0.3349 0.0685 -0.1251 -0.0000 0.7604 3 F :s 0.0089 -0.0175 -0.0130 0.4474 -0.2333 0.0000 -0.8191 4 F :s -0.0006 -0.1569 0.1428 -1.8036 0.2148 0.0000 0.7653 5 F :pz -0.0162 -0.5840 0.7572 0.1982 0.1646 -0.0000 -0.3804 6 F :pz 0.0102 0.2008 -0.1413 0.2518 0.3054 0.0000 0.9251 7 F :pz 0.0064 0.1830 -0.1647 -0.2274 -1.6494 -0.0000 -1.1317 8 F :dxx 0.0002 -0.0069 0.0069 0.0491 -0.0065 -0.0061 -0.0831 9 F :dyy 0.0002 -0.0069 0.0069 0.0491 -0.0065 0.0061 -0.0831 10 F :dzz 0.0014 0.0227 -0.0186 0.0476 -0.0326 0.0000 -0.0464 11 F :dxx 0.0020 -0.0157 0.0054 0.3223 -0.1301 -0.2811 -0.6296 12 F :dyy 0.0020 -0.0157 0.0054 0.3223 -0.1301 0.2811 -0.6296 13 F :dzz -0.0004 -0.0069 -0.0098 0.4002 -0.0295 0.0000 0.1654 14 F :fxxz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 0.0042 -0.0284 15 F :fyyz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 -0.0042 -0.0284 16 F :fzzz 0.0002 -0.0092 0.0048 -0.0249 -0.0428 0.0000 -0.1207 Orbital 8 9 10 11 12 13 1 F :s -0.5853 0.4024 0.0000 0.4638 -0.0000 1.0066 2 F :s -2.6030 1.6313 -0.0000 1.6118 -0.0000 3.0351 3 F :s 0.4797 0.4909 -0.0000 -1.3534 -0.0000 -1.9108 4 F :s -0.4038 -1.0489 0.0000 -0.2574 0.0000 -0.1523 5 F :pz -1.0132 -1.5965 0.0000 0.4853 -0.0000 0.4008 6 F :pz 1.7045 3.5328 -0.0000 1.2527 -0.0000 -4.1733 7 F :pz -0.1353 0.7822 0.0000 -0.8812 -0.0000 -0.0539 8 F :dxx 0.0924 -0.0003 0.1523 0.0276 -0.3743 -0.1603 9 F :dyy 0.0924 -0.0003 -0.1523 0.0276 0.3743 -0.1603 10 F :dzz 0.1084 0.0784 -0.0000 -0.3618 -0.0000 -0.5096 11 F :dxx 0.5106 0.3415 -0.1306 -0.3920 0.1362 -0.6879 12 F :dyy 0.5106 0.3415 0.1306 -0.3920 -0.1362 -0.6879 13 F :dzz 0.8713 -0.9219 0.0000 0.2875 0.0000 0.2077 14 F :fxxz -0.1118 -0.1302 -0.2588 -0.1494 -0.1648 0.6173 15 F :fyyz -0.1118 -0.1302 0.2588 -0.1494 0.1648 0.6173 16 F :fzzz -0.1868 -0.2809 0.0000 -0.4424 0.0000 0.4666 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282 2 F :px -0.0856 -0.6576 0.8665 3.5618 0.0000 0.9552 2.8836 3 F :px -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382 4 F :dxz -0.0369 0.0287 0.0141 0.0399 0.0000 -0.6686 -0.0690 5 F :dxz -0.0298 0.0188 0.7505 -0.1243 -0.0000 0.4372 -0.0175 6 F :fxxx -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261 7 F :fxyy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261 8 F :fxzz 0.0104 0.0469 -0.0552 -0.3126 -0.0000 0.0341 -0.4863 Orbital 8 1 F :px 1.2116 2 F :px -1.2115 3 F :px -0.3624 4 F :dxz -0.4581 5 F :dxz 0.5272 6 F :fxxx 0.2629 7 F :fxyy 0.2629 8 F :fxzz -0.4923 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282 2 F :py -0.0856 -0.6576 0.8665 3.5618 -0.0000 0.9552 2.8836 3 F :py -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382 4 F :dyz -0.0369 0.0287 0.0141 0.0399 -0.0000 -0.6686 -0.0690 5 F :dyz -0.0298 0.0188 0.7505 -0.1243 0.0000 0.4372 -0.0175 6 F :fxxy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261 7 F :fyyy -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261 8 F :fyzz 0.0104 0.0469 -0.0552 -0.3126 0.0000 0.0341 -0.4863 Orbital 8 1 F :py 1.2116 2 F :py -1.2115 3 F :py -0.3624 4 F :dyz -0.4581 5 F :dyz 0.5272 6 F :fxxy 0.2629 7 F :fyyy 0.2629 8 F :fyzz -0.4923 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0121 -0.3045 0.7486 2 F :dxy 0.5623 0.2613 -0.2724 3 F :fxyz -0.0084 0.5177 0.3296 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7042 0.0012 -0.0481 0.0624 -0.0717 -0.0000 -0.1727 2 F :s -0.0083 0.6172 -0.4027 -0.0238 0.1241 -0.0000 -1.0712 3 F :s 0.0072 -0.0101 0.1733 -0.7972 0.1243 0.0000 1.7769 4 F :s -0.0020 0.2577 -11.2542 21.9966 -7.2785 -0.0000 -16.8400 5 F :pz -0.0179 0.3857 -0.0721 -0.1789 -0.1811 -0.0000 -0.9733 6 F :pz 0.0136 -0.0300 0.2135 -1.5230 -0.2508 0.0000 0.9761 7 F :pz 0.0064 -0.1059 4.0226 -5.5155 2.2098 0.0000 3.9888 8 F :dxx 0.0001 0.0032 0.0134 -0.0763 0.0291 0.0028 0.1681 9 F :dyy 0.0001 0.0032 0.0134 -0.0763 0.0291 -0.0028 0.1681 10 F :dzz 0.0025 -0.0059 0.0230 -0.0419 0.0051 0.0000 0.0977 11 F :dxx 0.0009 0.0060 0.2119 -0.7447 0.4025 -0.5449 1.5319 12 F :dyy 0.0009 0.0060 0.2119 -0.7447 0.4025 0.5449 1.5319 13 F :dzz 0.0011 -0.0156 0.0631 -0.5083 -0.2918 0.0000 1.4361 14 F :fxxz -0.0003 0.0001 0.0102 0.0510 0.0507 0.0308 -0.0864 15 F :fyyz -0.0003 0.0001 0.0102 0.0510 0.0507 -0.0308 -0.0864 16 F :fzzz -0.0010 0.0023 0.0148 0.0288 0.0609 -0.0000 -0.0659 Orbital 8 9 10 11 12 1 F :s -0.3259 -0.0000 -0.1794 0.0540 -0.0000 2 F :s -1.8169 -0.0000 -0.1200 0.2855 -0.0000 3 F :s 0.5984 -0.0000 3.3049 -0.6669 0.0000 4 F :s -7.3658 0.0000 -8.0854 -2.9490 -0.0000 5 F :pz 1.9964 -0.0000 0.7118 0.7683 0.0000 6 F :pz -1.9207 0.0000 -2.3915 0.2768 -0.0000 7 F :pz 1.3630 -0.0000 1.2099 0.4592 -0.0000 8 F :dxx 0.0033 -0.3039 0.3340 -0.0860 -0.3203 9 F :dyy 0.0033 0.3039 0.3340 -0.0860 0.3203 10 F :dzz 0.2510 0.0000 0.2376 0.0240 0.0000 11 F :dxx 0.8537 0.4358 1.2269 0.2869 -0.1576 12 F :dyy 0.8537 -0.4358 1.2269 0.2869 0.1576 13 F :dzz 0.2626 -0.0000 1.9719 -0.2236 0.0000 14 F :fxxz 0.2029 -0.3475 -0.1830 -0.4987 0.5430 15 F :fyyz 0.2029 0.3475 -0.1830 -0.4987 -0.5430 16 F :fzzz 0.1171 -0.0000 -0.2694 0.1835 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345 2 F :px 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521 3 F :px 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616 4 F :dxz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173 5 F :dxz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631 6 F :fxxx 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966 7 F :fxyy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966 8 F :fxzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229 Orbital 8 1 F :px 1.2986 2 F :px 0.0689 3 F :px 0.0543 4 F :dxz -1.4829 5 F :dxz -1.3923 6 F :fxxx 0.1042 7 F :fxyy 0.1042 8 F :fxzz 1.0315 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345 2 F :py 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521 3 F :py 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616 4 F :dyz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173 5 F :dyz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631 6 F :fxxy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966 7 F :fyyy 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966 8 F :fyzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229 Orbital 8 1 F :py 1.2986 2 F :py 0.0689 3 F :py 0.0543 4 F :dyz -1.4829 5 F :dyz -1.3923 6 F :fxxy 0.1042 7 F :fyyy 0.1042 8 F :fyzz 1.0315 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0056 -0.6077 0.6405 2 F :dxy 1.0898 0.8715 0.3152 3 F :fxyz -0.0617 -0.6950 -1.0859 Total CPU time used in SIRIUS : 0.27 seconds Total wall time used in SIRIUS : 0.06 seconds Date and time (Linux) : Wed Oct 9 10:05:58 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -196.0117027881211698 Iter. 1: Coupled cluster CC2 energy : -196.0116688790299122 Iter. 2: Coupled cluster CC2 energy : -196.0132174183748361 Iter. 3: Coupled cluster CC2 energy : -196.0133719118521469 Iter. 4: Coupled cluster CC2 energy : -196.0133492545643605 Iter. 5: Coupled cluster CC2 energy : -196.0133478667390534 Iter. 6: Coupled cluster CC2 energy : -196.0133483359234106 Iter. 7: Coupled cluster CC2 energy : -196.0133483774879437 Iter. 8: Coupled cluster CC2 energy : -196.0133483684037969 CC2 energy converged to within 0.10D-07 is -196.013348368404 Final 2-norm of the CC vector function: 6.01336145D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.4947421374 Total MP2 energy: -196.0117027881 Total CC2 energy: -196.0133483684 +--------------------------------------------+ ! 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: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8132830914 22.1305586721 2 0.9586986602 26.0875175848 3 1.3372776955 36.3891771677 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.200065276983025 @@ 1 2 -195.054649708183518 @@ 1 3 -194.676070672901432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4540 % Double Excitation Contribution : 1.5460 % ||T1||/||T2|| : 7.9802 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 | 82 | | -0.700811 | | 7 7 | 1 1 | 89 | | 0.700813 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.042092 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6340 % Double Excitation Contribution : 2.3660 % ||T1||/||T2|| : 6.4238 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 | 82 | | 0.677624 | | 7 7 | 1 1 | 89 | | 0.677624 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.045958 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.075109 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.045957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9999 % Double Excitation Contribution : 5.0001 % ||T1||/||T2|| : 4.3589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.255765 | | 5 5 | 1 2 | 68 | | 0.924038 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.044725 | | 6 5 6 5 | 1 1 1 2 | 82 68 | 3389 | -0.080065 | | 7 5 7 5 | 1 1 1 2 | 89 68 | 3984 | -0.080066 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.065440 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.065441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194936 Printed all double excitations greater than 0.044722 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 89 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 0.7471240665 20.3302800269 2 0.7814503322 21.2643452315 3 1.2610386721 34.3146078113 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.266224301872910 @@ 1 2 -195.231898036167621 @@ 1 3 -194.752309696259886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5352 % Double Excitation Contribution (+/-): 0.2389 % / 0.2259 % ||T1||/||T2|| : 14.6337 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 | 82 | | 0.697935 | | 7 7 | 1 1 | 89 | | 0.697935 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.028884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4427 % Double Excitation Contribution (+/-): 0.1599 % / 0.3974 % ||T1||/||T2|| : 13.3578 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 | 82 | | 0.703400 | | 7 7 | 1 1 | 89 | | -0.703400 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.033632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9310 % Double Excitation Contribution (+/-): 0.3127 % / 0.7563 % ||T1||/||T2|| : 9.6199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.531763 | | 1 1 | 2 3 | 28 | | 0.206256 | | 5 5 | 1 2 | 68 | | -0.798266 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.021582 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | 0.032518 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.021582 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | 0.032518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020679 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 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 0.4014368562 10.9236525297 2 1.2699915284 34.5582274230 3 1.3377879688 36.4030624095 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.611911512219507 @@ 2 2 -194.743356839994078 @@ 2 3 -194.675560399640631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9251 % Double Excitation Contribution : 3.0749 % ||T1||/||T2|| : 5.6144 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 | 52 | | 0.982682 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.043683 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.091421 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.077888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8723 % Double Excitation Contribution : 3.1277 % ||T1||/||T2|| : 5.5653 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 | 53 | | 0.978296 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.081462 | | 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | -0.061877 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.049024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4264 % Double Excitation Contribution : 3.5736 % ||T1||/||T2|| : 5.1945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.973859 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.057552 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.070734 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.066739 | | 8 1 3 5 | 3 9 1 1 | 38 65 | 13774 | -0.038242 | | 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | -0.038913 | | 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | -0.039177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037808 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 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 0.3834262296 10.4335584486 2 1.2285413159 33.4303097654 3 1.3246490788 36.0455350268 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.629922138847832 @@ 2 2 -194.784807052482165 @@ 2 3 -194.688699289597338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9949 % Double Excitation Contribution (+/-): 0.3209 % / 0.6842 % ||T1||/||T2|| : 9.9243 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 | 52 | | 0.991098 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041377 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.034303 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.038623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1067 % Double Excitation Contribution (+/-): 0.2845 % / 0.6088 % ||T1||/||T2|| : 10.5330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.257079 | | 5 6 | 2 1 | 53 | | 0.946817 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.028854 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (+) 5029 | -0.022176 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.029108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8451 % Double Excitation Contribution (+/-): 0.3218 % / 0.8332 % ||T1||/||T2|| : 9.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.949042 | | 5 6 | 2 1 | 53 | | -0.269245 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | -0.023014 | | 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | 0.035829 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | -0.026285 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | 0.032189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021494 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 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 0.4014371127 10.9236595104 2 1.2699917303 34.5582329168 3 1.3377877900 36.4030575441 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.611911255680951 @@ 3 2 -194.743356638100323 @@ 3 3 -194.675560578439530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9251 % Double Excitation Contribution : 3.0749 % ||T1||/||T2|| : 5.6144 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 | 55 | | 0.982682 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.043684 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.077886 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.091422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8722 % Double Excitation Contribution : 3.1278 % ||T1||/||T2|| : 5.5652 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 | 56 | | 0.978296 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | -0.061877 | | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.081463 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.049022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4264 % Double Excitation Contribution : 3.5736 % ||T1||/||T2|| : 5.1945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.973858 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.066738 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.057553 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.070733 | | 5 1 3 5 | 14 9 1 1 | 38 65 | 13774 | 0.038242 | | 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.039177 | | 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.038913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037808 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 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 0.3834261593 10.4335565373 2 1.2285413269 33.4303100643 3 1.3246493136 36.0455414155 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.629922209087056 @@ 3 2 -194.784807041496123 @@ 3 3 -194.688699054816340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9949 % Double Excitation Contribution (+/-): 0.3209 % / 0.6843 % ||T1||/||T2|| : 9.9243 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 | 55 | | 0.991098 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.038623 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041378 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.034302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1067 % Double Excitation Contribution (+/-): 0.2845 % / 0.6088 % ||T1||/||T2|| : 10.5330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.257077 | | 5 7 | 2 1 | 56 | | 0.946817 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.029108 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.028854 | | 4 5 1 6 | 1 8 3 1 | 7 59 | (+) 8961 | 0.022176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8450 % Double Excitation Contribution (+/-): 0.3218 % / 0.8332 % ||T1||/||T2|| : 9.2511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.949042 | | 5 7 | 2 1 | 56 | | 0.269245 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.026285 | | 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.032188 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (+) 1419 | 0.023013 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.035828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021494 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8065532594 21.9474306269 2 0.8132826558 22.1305468176 3 1.5532593043 42.2663357077 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.206795109019168 @@ 4 2 -195.200065712626952 @@ 4 3 -194.460089064078517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1863 % Double Excitation Contribution : 1.8137 % ||T1||/||T2|| : 7.3578 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 | 37 | | 0.699545 | | 7 6 | 1 1 | 30 | | -0.699545 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.037886 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.037886 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.037886 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.037886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9714 % Double Excitation Contribution : 2.0286 % ||T1||/||T2|| : 6.9495 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 | 37 | | 0.699092 | | 7 6 | 1 1 | 30 | | 0.699092 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.039234 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.044753 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039234 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.044753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0157 % Double Excitation Contribution : 99.9843 % ||T1||/||T2|| : 0.0125 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 | 37 | | 0.008100 | | 7 6 | 1 1 | 30 | | 0.008100 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.999916 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002505 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 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 0.7814493620 21.2643188303 2 0.8067900143 21.9538730567 3 1.5532575203 42.2662871608 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.231899006393547 @@ 4 2 -195.206558354073451 @@ 4 3 -194.460090848145114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4426 % Double Excitation Contribution (+/-): 0.1599 % / 0.3974 % ||T1||/||T2|| : 13.3572 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 | 37 | | 0.703400 | | 7 6 | 1 1 | 30 | | 0.703400 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015451 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018180 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015451 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3638 % Double Excitation Contribution (+/-): 0.1664 % / 0.4698 % ||T1||/||T2|| : 12.4975 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 | 37 | | -0.703778 | | 7 6 | 1 1 | 30 | | 0.703778 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.016297 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021833 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.016297 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0633 % Double Excitation Contribution (+/-): 0.0001 % / 99.9366 % ||T1||/||T2|| : 0.0252 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 | 17 | | -0.005603 | | 3 2 | 1 1 | 10 | | 0.005603 | | 6 7 | 1 1 | 37 | | -0.015991 | | 7 6 | 1 1 | 30 | | 0.015991 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.999678 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005031 Printed all double excitations greater than 0.199937 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 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 0.4175452669 11.3619846827 2 0.4505827884 12.2609813729 3 1.2981177102 35.3235797627 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.595803101501531 @@ 5 2 -195.562765580026024 @@ 5 3 -194.715230658177973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7495 % Double Excitation Contribution : 2.2505 % ||T1||/||T2|| : 6.5905 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 | 83 | | -0.698555 | | 3 7 | 1 1 | 90 | | 0.698557 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.036045 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.058211 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.036046 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.058211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197737 Printed all double excitations greater than 0.030003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4834 % Double Excitation Contribution : 2.5166 % ||T1||/||T2|| : 6.2238 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 | 83 | | 0.697268 | | 3 7 | 1 1 | 90 | | 0.697268 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.046625 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.059701 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.046625 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.059701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7016 % Double Excitation Contribution : 4.2984 % ||T1||/||T2|| : 4.7185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 71 | | 0.225777 | | 5 1 | 1 3 | 29 | | -0.938381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.057163 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.082287 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.082287 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.050582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041465 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 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 0.3751610550 10.2086516072 2 0.4020555514 10.9404880823 3 1.2473563067 33.9422917095 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.638187313439602 @@ 5 2 -195.611292817024491 @@ 5 3 -194.765992061659631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3672 % Double Excitation Contribution (+/-): 0.2142 % / 0.4186 % ||T1||/||T2|| : 12.5309 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 | 83 | | 0.702078 | | 3 7 | 1 1 | 90 | | 0.702078 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.019057 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.017555 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020848 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.017555 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020848 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.019057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3015 % Double Excitation Contribution (+/-): 0.2022 % / 0.4963 % ||T1||/||T2|| : 11.9233 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 | 83 | | -0.703734 | | 3 7 | 1 1 | 90 | | 0.703734 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.022621 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021290 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.022621 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8473 % Double Excitation Contribution (+/-): 0.3884 % / 0.7643 % ||T1||/||T2|| : 9.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | 0.421577 | | 1 5 | 2 2 | 71 | | 0.208386 | | 5 1 | 1 3 | 29 | | -0.867766 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.030509 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.036290 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.030509 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.036290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021473 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4520612683 12.3012128576 2 0.5456930407 14.8490629923 3 1.3484556180 36.6933439108 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.561287100123621 @@ 6 2 -195.467655327663806 @@ 6 3 -194.664892750427470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7651 % Double Excitation Contribution : 2.2349 % ||T1||/||T2|| : 6.6140 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 | 53 | | 0.948833 | | 1 6 | 2 1 | 54 | | -0.272837 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.065375 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1992 % Double Excitation Contribution : 2.8008 % ||T1||/||T2|| : 5.8911 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 | 53 | | 0.270538 | | 1 6 | 2 1 | 54 | | 0.946444 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.079497 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.066648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197179 Printed all double excitations greater than 0.033471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8642 % Double Excitation Contribution : 4.1358 % ||T1||/||T2|| : 4.8144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.960291 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.048593 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.053166 | | 6 5 1 5 | 4 11 3 1 | 18 64 | 10830 | 0.044097 | | 6 5 1 5 | 5 12 1 1 | 5 65 | 10885 | -0.064819 | | 6 5 1 5 | 5 12 2 1 | 12 65 | 10892 | -0.060753 | | 8 5 1 7 | 3 5 3 1 | 9 59 | 18415 | -0.052376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040673 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 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 0.4277897437 11.6407510769 2 0.5368491653 14.6084088990 3 1.3280865752 36.1390740629 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.585558624702884 @@ 6 2 -195.476499203133244 @@ 6 3 -194.685261793166575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2849 % Double Excitation Contribution (+/-): 0.2269 % / 0.4882 % ||T1||/||T2|| : 11.7831 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 | 53 | | 0.974641 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029208 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022560 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1125 % Double Excitation Contribution (+/-): 0.2694 % / 0.6181 % ||T1||/||T2|| : 10.5675 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 | 54 | | 0.974967 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.036553 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.029661 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2331 % Double Excitation Contribution (+/-): 0.1808 % / 0.5860 % ||T1||/||T2|| : 11.3753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 55 | | 0.507693 | | 2 5 | 1 2 | 46 | | -0.682351 | | 4 7 | 1 1 | 66 | | -0.507699 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.017842 | | 6 5 1 5 | 5 12 1 1 | 5 65 | (-) 10885 | -0.022134 | | 6 5 1 5 | 5 12 2 1 | 12 65 | (-) 10892 | -0.020619 | | 8 5 1 7 | 3 5 3 1 | 9 59 | (-) 18415 | -0.018178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017514 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4520612269 12.3012117316 2 0.5456929811 14.8490613703 3 1.3484551750 36.6933318564 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.561287141502760 @@ 7 2 -195.467655387270923 @@ 7 3 -194.664893193420795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7651 % Double Excitation Contribution : 2.2349 % ||T1||/||T2|| : 6.6140 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 | 56 | | 0.948833 | | 1 7 | 2 1 | 57 | | -0.272837 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052725 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.065376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1992 % Double Excitation Contribution : 2.8008 % ||T1||/||T2|| : 5.8911 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 | 56 | | 0.270538 | | 1 7 | 2 1 | 57 | | 0.946444 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.066649 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.079497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197179 Printed all double excitations greater than 0.033471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8640 % Double Excitation Contribution : 4.1360 % ||T1||/||T2|| : 4.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.960288 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.048593 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.053171 | | 7 5 1 5 | 4 11 3 1 | 18 64 | 13754 | 0.044096 | | 7 5 1 5 | 5 12 1 1 | 5 65 | 13809 | -0.060754 | | 7 5 1 5 | 5 12 2 1 | 12 65 | 13816 | -0.064820 | | 8 6 1 5 | 3 4 1 2 | 3 48 | 17936 | -0.052388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040675 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.*** 3 1.38953903D+00 1.60259211D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.42782089 2 0.53685195 3 1.38953903 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.01602592 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4277898816 11.6407548303 2 0.5368485331 14.6083916958 3 1.3280851291 36.1390347111 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.585558486768775 @@ 7 2 -195.476499835338956 @@ 7 3 -194.685263239317806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2849 % Double Excitation Contribution (+/-): 0.2269 % / 0.4882 % ||T1||/||T2|| : 11.7829 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 | 56 | | 0.974641 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022562 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026761 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1125 % Double Excitation Contribution (+/-): 0.2694 % / 0.6181 % ||T1||/||T2|| : 10.5674 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 | 57 | | 0.974968 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.029660 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033857 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.036554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2330 % Double Excitation Contribution (+/-): 0.1808 % / 0.5861 % ||T1||/||T2|| : 11.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 58 | | 0.507682 | | 3 5 | 1 2 | 46 | | 0.682373 | | 4 6 | 1 1 | 53 | | 0.507682 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.017848 | | 7 5 1 5 | 5 12 1 1 | 5 65 | (-) 13809 | 0.020620 | | 7 5 1 5 | 5 12 2 1 | 12 65 | (-) 13816 | 0.022135 | | 8 6 1 5 | 3 4 1 2 | 3 48 | (-) 17936 | 0.018169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017515 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4175452850 11.3619851747 2 0.4225862470 11.4991567301 3 1.6775963012 45.6497175018 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.595803083421430 @@ 8 2 -195.590762121363554 @@ 8 3 -194.335752067179925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7495 % Double Excitation Contribution : 2.2505 % ||T1||/||T2|| : 6.5905 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 | 37 | | 0.698561 | | 3 6 | 1 1 | 30 | | 0.698552 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.045433 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048825 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.045433 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197737 Printed all double excitations greater than 0.030003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8283 % Double Excitation Contribution : 2.1717 % ||T1||/||T2|| : 6.7118 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 | 37 | | 0.698784 | | 3 6 | 1 1 | 30 | | -0.698765 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.042551 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.048909 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042550 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197816 Printed all double excitations greater than 0.029473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0387 % Double Excitation Contribution : 99.9613 % ||T1||/||T2|| : 0.0197 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 | 37 | | -0.005095 | | 2 7 | 2 1 | 38 | | 0.011146 | | 2 7 | 3 1 | 39 | | -0.006388 | | 3 6 | 1 1 | 30 | | -0.005097 | | 3 6 | 2 1 | 31 | | 0.011144 | | 3 6 | 3 1 | 32 | | -0.006393 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.706947 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.706985 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003935 Printed all double excitations greater than 0.199961 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4020555520 10.9404881005 2 0.4245880782 11.5536293274 3 1.6777688911 45.6544139107 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.611292816355331 @@ 8 2 -195.588760290182591 @@ 8 3 -194.335579477322625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3015 % Double Excitation Contribution (+/-): 0.2022 % / 0.4963 % ||T1||/||T2|| : 11.9233 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 | 37 | | 0.703734 | | 3 6 | 1 1 | 30 | | 0.703734 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.021105 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022807 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021105 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2472 % Double Excitation Contribution (+/-): 0.2142 % / 0.5386 % ||T1||/||T2|| : 11.4819 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 | 37 | | -0.703840 | | 3 6 | 1 1 | 30 | | 0.703840 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.022951 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023184 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.022951 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution (+/-): 99.9986 % / 0.0000 % ||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 | 37 | | 0.000768 | | 2 7 | 3 1 | 39 | | 0.002400 | | 3 6 | 1 1 | 30 | | -0.000768 | | 3 6 | 3 1 | 32 | | -0.002400 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.999993 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000744 Printed all double excitations greater than 0.199999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -196.0133483684037969 Iter. 1: Coupled cluster CCSD energy : -196.0090966667843588 Iter. 2: Coupled cluster CCSD energy : -196.0135325418741274 Iter. 3: Coupled cluster CCSD energy : -196.0138959909281198 Iter. 4: Coupled cluster CCSD energy : -196.0138507951395468 Iter. 5: Coupled cluster CCSD energy : -196.0138547662858173 Iter. 6: Coupled cluster CCSD energy : -196.0138542332612985 Iter. 7: Coupled cluster CCSD energy : -196.0138538865477926 Iter. 8: Coupled cluster CCSD energy : -196.0138537893526802 Iter. 9: Coupled cluster CCSD energy : -196.0138537847083740 CCSD energy converged to within 0.10D-07 is -196.013853784708 Final 2-norm of the CC vector function: 2.80167768D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.4947421374 Total RSTAR energy: -196.0133483684 Total CCSD energy: -196.0138537847 +--------------------------------------------+ ! 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: 20587 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 0.8095041650 22.0277288521 2 0.9643252217 26.2406241100 3 1.0693358935 29.0981098469 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.204349619754652 @@ 1 2 -195.049528563045584 @@ 1 3 -194.944517891232380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9367 % Double Excitation Contribution : 2.0633 % ||T1||/||T2|| : 6.8895 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 | 82 | | -0.698860 | | 7 7 | 1 1 | 89 | | 0.698860 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.048291 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.048291 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.038029 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.038029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0562 % Double Excitation Contribution : 2.9438 % ||T1||/||T2|| : 5.7420 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 | 82 | | 0.672692 | | 7 7 | 1 1 | 89 | | 0.672692 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.046379 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.065265 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.046379 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.043668 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.039446 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.043668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3548 % Double Excitation Contribution : 98.6452 % ||T1||/||T2|| : 0.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.027965 | | 3 3 | 1 1 | 47 | | -0.027965 | | 6 6 | 1 1 | 82 | | 0.075523 | | 7 7 | 1 1 | 89 | | 0.075523 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.417494 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.417494 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.690478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.023279 Printed all double excitations greater than 0.198641 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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 0.7442339895 20.2516370318 2 0.7788024914 21.1922938173 3 1.1156459367 30.3582702255 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.269619795158491 @@ 1 2 -195.235051293303684 @@ 1 3 -194.898207848021144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5082 % Double Excitation Contribution (+/-): 0.2640 % / 0.2278 % ||T1||/||T2|| : 14.2237 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 | 82 | | 0.697666 | | 7 7 | 1 1 | 89 | | 0.697666 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030169 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.016324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3587 % Double Excitation Contribution (+/-): 0.1364 % / 0.5049 % ||T1||/||T2|| : 12.4475 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 | 82 | | 0.702979 | | 7 7 | 1 1 | 89 | | -0.702979 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.036722 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.024298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4738 % Double Excitation Contribution (+/-): 99.2540 % / 0.2722 % ||T1||/||T2|| : 0.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.031427 | | 3 3 | 1 1 | 47 | | -0.031427 | | 6 6 | 1 1 | 82 | | 0.036748 | | 7 7 | 1 1 | 89 | | 0.036748 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.987086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.013767 Printed all double excitations greater than 0.199526 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.4075790596 11.0907903858 2 1.1153983921 30.3515341943 3 1.2134441966 33.0194962522 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.606274725140423 @@ 2 2 -194.898455392619411 @@ 2 3 -194.800409588064639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9338 % Double Excitation Contribution : 3.0662 % ||T1||/||T2|| : 5.6226 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 | 52 | | 0.982441 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.046015 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.093326 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.070979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0300 % Double Excitation Contribution : 99.9700 % ||T1||/||T2|| : 0.0173 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 | 22 | | 0.005122 | | 1 2 | 2 1 | 23 | | -0.004816 | | 2 1 | 1 3 | 15 | | 0.014252 | | 5 6 | 2 1 | 53 | | 0.006267 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.314666 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.414502 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.790504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.003467 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9447 % Double Excitation Contribution : 87.0553 % ||T1||/||T2|| : 0.3856 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 | 53 | | -0.349487 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.223887 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.675787 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.403750 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.274588 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.241058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.071957 Printed all double excitations greater than 0.186607 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.3890215679 10.5858153498 2 1.0644808203 28.9659965844 3 1.1109724976 30.2310994791 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.624832216817481 @@ 2 2 -194.949372964440471 @@ 2 3 -194.902881287101792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0929 % Double Excitation Contribution (+/-): 0.2390 % / 0.6681 % ||T1||/||T2|| : 10.4518 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 | 52 | | 0.991178 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041588 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.028779 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.036416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0794 % Double Excitation Contribution (+/-): 45.7922 % / 54.1284 % ||T1||/||T2|| : 0.0282 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 | 22 | | 0.022374 | | 1 2 | 2 1 | 23 | | -0.006519 | | 2 1 | 1 3 | 15 | | 0.015282 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.537734 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.644876 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.238554 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.378170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.005635 Printed all double excitations greater than 0.199921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6804 % Double Excitation Contribution (+/-): 52.3735 % / 45.9461 % ||T1||/||T2|| : 0.1307 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 | 22 | | -0.064922 | | 5 6 | 2 1 | 53 | | 0.108005 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.203533 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.525875 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.687426 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.335972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.025926 Printed all double excitations greater than 0.198313 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.4075790599 11.0907903960 2 1.1153983914 30.3515341761 3 1.2134441958 33.0194962289 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.606274724765683 @@ 3 2 -194.898455393287975 @@ 3 3 -194.800409588923230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9338 % Double Excitation Contribution : 3.0662 % ||T1||/||T2|| : 5.6226 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 | 55 | | 0.982441 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.046015 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.070979 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.093326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0300 % Double Excitation Contribution : 99.9700 % ||T1||/||T2|| : 0.0173 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 | 25 | | 0.005122 | | 1 3 | 2 1 | 26 | | -0.004816 | | 3 1 | 1 3 | 15 | | 0.014252 | | 5 7 | 2 1 | 56 | | 0.006267 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.414495 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.314658 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.790512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.003467 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9446 % Double Excitation Contribution : 87.0554 % ||T1||/||T2|| : 0.3856 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 | 56 | | -0.349487 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.223889 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.403744 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.675792 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.274583 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.241057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.071957 Printed all double excitations greater than 0.186607 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.3890215679 10.5858153507 2 1.0644808204 28.9659965893 3 1.1109724976 30.2310994782 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.624832216784910 @@ 3 2 -194.949372964263546 @@ 3 3 -194.902881287135472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0929 % Double Excitation Contribution (+/-): 0.2390 % / 0.6681 % ||T1||/||T2|| : 10.4518 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 | 55 | | 0.991178 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.036416 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041588 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.028779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0794 % Double Excitation Contribution (+/-): 45.7922 % / 54.1284 % ||T1||/||T2|| : 0.0282 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 | 25 | | -0.022374 | | 1 3 | 2 1 | 26 | | 0.006519 | | 3 1 | 1 3 | 15 | | -0.015282 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.238576 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.537712 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.644876 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.378192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.005635 Printed all double excitations greater than 0.199921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6804 % Double Excitation Contribution (+/-): 52.3735 % / 45.9461 % ||T1||/||T2|| : 0.1307 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 | 25 | | -0.064922 | | 5 7 | 2 1 | 56 | | 0.108005 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.525864 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.687426 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.335982 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.203533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.025926 Printed all double excitations greater than 0.198313 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.8036204273 21.8676242063 2 0.8095043454 22.0277337618 3 1.0863676385 29.5615672058 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.210233357405400 @@ 4 2 -195.204349439326279 @@ 4 3 -194.927486146158600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5886 % Double Excitation Contribution : 2.4114 % ||T1||/||T2|| : 6.3616 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 | 37 | | 0.697289 | | 7 6 | 1 1 | 30 | | -0.697289 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.042952 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.042952 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042952 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.042952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1101 % Double Excitation Contribution : 2.8899 % ||T1||/||T2|| : 5.7968 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 | 37 | | 0.695904 | | 7 6 | 1 1 | 30 | | 0.695904 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.042899 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.053268 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042899 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.053268 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.043126 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.043126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.034000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2083 % Double Excitation Contribution : 99.7917 % ||T1||/||T2|| : 0.0457 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 | 17 | | -0.014222 | | 3 2 | 1 1 | 10 | | -0.014222 | | 6 7 | 1 1 | 37 | | 0.028879 | | 7 6 | 1 1 | 30 | | 0.028879 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.625791 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.487966 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.487966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.009129 Printed all double excitations greater than 0.199792 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.7788024895 21.1922937648 2 0.8031916271 21.8559559589 3 1.0483378841 28.5267249448 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.235051295234086 @@ 4 2 -195.210662157622352 @@ 4 3 -194.965515900656698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3587 % Double Excitation Contribution (+/-): 0.1364 % / 0.5049 % ||T1||/||T2|| : 12.4475 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 | 37 | | 0.702979 | | 7 6 | 1 1 | 30 | | 0.702979 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021101 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021101 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.016404 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.016404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2146 % Double Excitation Contribution (+/-): 0.1396 % / 0.6458 % ||T1||/||T2|| : 11.2391 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 | 37 | | -0.703128 | | 7 6 | 1 1 | 30 | | 0.703128 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.026329 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.026329 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.022614 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.022614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4574 % Double Excitation Contribution (+/-): 0.1924 % / 99.3502 % ||T1||/||T2|| : 0.0678 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 | 37 | | -0.047637 | | 7 6 | 1 1 | 30 | | 0.047637 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.656737 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.485117 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.485117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.013527 Printed all double excitations greater than 0.199542 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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 0.4177781544 11.3683218739 2 0.4514012626 12.2832531893 3 1.1935627377 32.4784942339 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.596075630309002 @@ 5 2 -195.562452522115819 @@ 5 3 -194.820291047021300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4366 % Double Excitation Contribution : 2.5634 % ||T1||/||T2|| : 6.1653 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 | 83 | | -0.697395 | | 3 7 | 1 1 | 90 | | 0.697394 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033604 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.068100 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033604 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.068100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.032021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2230 % Double Excitation Contribution : 2.7770 % ||T1||/||T2|| : 5.9169 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 | 83 | | 0.696286 | | 3 7 | 1 1 | 90 | | 0.696286 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.045803 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.067157 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.045803 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.067156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.033329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6989 % Double Excitation Contribution : 98.3011 % ||T1||/||T2|| : 0.1315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | -0.099067 | | 5 1 | 1 3 | 29 | | 0.082165 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.612447 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.293125 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.612252 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.293030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.026068 Printed all double excitations greater than 0.198294 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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 0.3750472468 10.2055547304 2 0.4026983749 10.9579801996 3 1.1451508282 31.1611391651 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.638806537877826 @@ 5 2 -195.611155409828655 @@ 5 3 -194.868702956487624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3731 % Double Excitation Contribution (+/-): 0.1855 % / 0.4414 % ||T1||/||T2|| : 12.5904 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 | 83 | | 0.701988 | | 3 7 | 1 1 | 90 | | 0.701987 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.018686 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.017123 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022893 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.017124 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022893 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.018686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3033 % Double Excitation Contribution (+/-): 0.1549 % / 0.5418 % ||T1||/||T2|| : 11.9386 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 | 83 | | -0.703685 | | 3 7 | 1 1 | 90 | | 0.703684 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.024394 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023000 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.024393 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0715 % / 99.9281 % ||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 | | +=============================================================================+ | 1 5 | 3 2 | 72 | | 0.000497 | | 2 6 | 1 1 | 83 | | 0.000659 | | 2 6 | 3 1 | 85 | | 0.001089 | | 3 7 | 1 1 | 90 | | -0.000658 | | 3 7 | 3 1 | 92 | | -0.001089 | | 6 2 | 1 1 | 43 | | -0.000455 | | 7 3 | 1 1 | 50 | | 0.000453 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.686814 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.686813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.000408 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.4529650980 12.3258073155 2 0.5475945027 14.9008044043 3 1.1184072586 30.4334096181 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.560888686705567 @@ 6 2 -195.466259282005922 @@ 6 3 -194.895446526067644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5186 % Double Excitation Contribution : 2.4814 % ||T1||/||T2|| : 6.2690 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 | 53 | | 0.946943 | | 1 6 | 2 1 | 54 | | -0.274520 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.031777 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.072034 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.051091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.031505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9186 % Double Excitation Contribution : 3.0814 % ||T1||/||T2|| : 5.6083 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 | 53 | | 0.271929 | | 1 6 | 2 1 | 54 | | 0.944363 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.041263 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.086264 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.063595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2578 % Double Excitation Contribution : 99.7422 % ||T1||/||T2|| : 0.0508 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 | 53 | | 0.013805 | | 1 6 | 2 1 | 54 | | 0.015103 | | 2 5 | 1 2 | 46 | | 0.039560 | | 5 2 | 1 1 | 22 | | 0.023018 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.707083 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.640489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.010155 Printed all double excitations greater than 0.199742 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.4286096576 11.6630620685 2 0.5388390324 14.6625559383 3 1.0962005582 29.8291345602 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.585244127128391 @@ 6 2 -195.475014752295237 @@ 6 3 -194.917653226513210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2811 % Double Excitation Contribution (+/-): 0.1868 % / 0.5321 % ||T1||/||T2|| : 11.7517 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 | 53 | | 0.974436 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032775 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020003 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1263 % Double Excitation Contribution (+/-): 0.2132 % / 0.6605 % ||T1||/||T2|| : 10.6517 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 | 54 | | 0.974738 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.038116 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024923 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3201 % Double Excitation Contribution (+/-): 10.9389 % / 88.7410 % ||T1||/||T2|| : 0.0567 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 | 53 | | 0.013671 | | 2 5 | 1 2 | 46 | | 0.048241 | | 5 2 | 1 1 | 22 | | -0.022068 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.202441 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.483617 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.322109 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.745998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.011316 Printed all double excitations greater than 0.199680 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.4529650980 12.3258073155 2 0.5475945028 14.9008044056 3 1.1184072587 30.4334096189 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.560888686705482 @@ 7 2 -195.466259281956525 @@ 7 3 -194.895446526037659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5186 % Double Excitation Contribution : 2.4814 % ||T1||/||T2|| : 6.2690 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 | 56 | | 0.946943 | | 1 7 | 2 1 | 57 | | -0.274520 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.031777 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.051091 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.072034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.031505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9186 % Double Excitation Contribution : 3.0814 % ||T1||/||T2|| : 5.6083 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 | 56 | | 0.271929 | | 1 7 | 2 1 | 57 | | 0.944363 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.041263 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.063595 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.086264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2578 % Double Excitation Contribution : 99.7422 % ||T1||/||T2|| : 0.0508 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 | 56 | | 0.013805 | | 1 7 | 2 1 | 57 | | 0.015103 | | 3 5 | 1 2 | 46 | | 0.039560 | | 5 3 | 1 1 | 25 | | 0.023018 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.707085 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.640487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.010155 Printed all double excitations greater than 0.199742 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.4286096553 11.6630620071 2 0.5388390302 14.6625558768 3 1.0962005591 29.8291345843 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.585244129383767 @@ 7 2 -195.475014754557037 @@ 7 3 -194.917653225628783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2811 % Double Excitation Contribution (+/-): 0.1868 % / 0.5321 % ||T1||/||T2|| : 11.7517 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 | 56 | | 0.974436 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020003 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027082 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1263 % Double Excitation Contribution (+/-): 0.2132 % / 0.6605 % ||T1||/||T2|| : 10.6517 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 | 57 | | 0.974738 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024923 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033276 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.038116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3201 % Double Excitation Contribution (+/-): 10.9389 % / 88.7410 % ||T1||/||T2|| : 0.0567 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 | 56 | | 0.013671 | | 3 5 | 1 2 | 46 | | 0.048241 | | 5 3 | 1 1 | 25 | | -0.022068 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.322109 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.202446 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.483623 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.745992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.011316 Printed all double excitations greater than 0.199680 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.4177780147 11.3683180736 2 0.4229001797 11.5076992710 3 1.1695635848 31.8254440643 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.596075769966887 @@ 8 2 -195.590953605053727 @@ 8 3 -194.844290199897983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4366 % Double Excitation Contribution : 2.5634 % ||T1||/||T2|| : 6.1653 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 | 37 | | 0.697395 | | 3 6 | 1 1 | 30 | | 0.697395 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.046431 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.055276 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.046431 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.055276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.032021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5740 % Double Excitation Contribution : 2.4260 % ||T1||/||T2|| : 6.3419 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 | 37 | | 0.697816 | | 3 6 | 1 1 | 30 | | -0.697816 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043067 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.055245 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043067 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.055245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197559 Printed all double excitations greater than 0.031151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0053 % Double Excitation Contribution : 99.9947 % ||T1||/||T2|| : 0.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.004105 | | 2 7 | 3 1 | 39 | | -0.002604 | | 3 6 | 2 1 | 31 | | 0.004105 | | 3 6 | 3 1 | 32 | | -0.002604 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.618391 | | 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | -0.298573 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.618418 | | 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | -0.298550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.4026982801 10.9579776205 2 0.4253061585 11.5731692868 3 1.1244727862 30.5984610183 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.611155504606529 @@ 8 2 -195.588547626171703 @@ 8 3 -194.889380998530157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3033 % Double Excitation Contribution (+/-): 0.1549 % / 0.5418 % ||T1||/||T2|| : 11.9386 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 | 37 | | 0.703685 | | 3 6 | 1 1 | 30 | | 0.703685 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.022211 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.025183 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.022211 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.025183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2470 % Double Excitation Contribution (+/-): 0.1659 % / 0.5871 % ||T1||/||T2|| : 11.4806 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 | 37 | | -0.703791 | | 3 6 | 1 1 | 30 | | 0.703791 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.023659 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.025118 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023659 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0218 % Double Excitation Contribution (+/-): 11.5981 % / 88.3801 % ||T1||/||T2|| : 0.0148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.007804 | | 2 7 | 3 1 | 39 | | -0.005564 | | 2 7 | 5 1 | 41 | | -0.002974 | | 3 6 | 2 1 | 31 | | -0.007804 | | 3 6 | 3 1 | 32 | | 0.005564 | | 3 6 | 5 1 | 34 | | 0.002974 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.332636 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.583796 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.276257 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.583796 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.276257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.002952 Printed all double excitations greater than 0.199978 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -196.0138537847083740 Iter. 1: Coupled cluster CC3 energy : -196.0233034205594436 Iter. 2: Coupled cluster CC3 energy : -196.0230768412903899 Iter. 3: Coupled cluster CC3 energy : -196.0231995361500594 Iter. 4: Coupled cluster CC3 energy : -196.0232252975286826 Iter. 5: Coupled cluster CC3 energy : -196.0232176044179937 Iter. 6: Coupled cluster CC3 energy : -196.0232178794456388 Iter. 7: Coupled cluster CC3 energy : -196.0232179449070316 Iter. 8: Coupled cluster CC3 energy : -196.0232179144022382 Iter. 9: Coupled cluster CC3 energy : -196.0232179180127332 CC3 energy converged to within 0.10D-07 is -196.023217918013 Final 2-norm of the CC vector function: 1.14038645D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.4947421374 Total RSTAR energy: -196.0138537847 Total CC3 energy: -196.0232179180 +--------------------------------------------+ ! 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: 20587 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= 1.069336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8075910676 21.9756708254 2 0.8707979040 23.6956163353 3 0.8873676387 24.1465017535 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.215626850397172 @@ 1 2 -195.152420014000455 @@ 1 3 -195.135850279262911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1464 % Double Excitation Contribution : 3.8536 % ||T1||/||T2|| : 4.9949 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 | 82 | | -0.692393 | | 7 7 | 1 1 | 89 | | 0.692393 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051061 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051061 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.088455 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.088455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5957 % Double Excitation Contribution : 99.4043 % ||T1||/||T2|| : 0.0774 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 | 82 | | -0.052443 | | 7 7 | 1 1 | 89 | | -0.052443 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.370614 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.370614 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.789910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.015437 Printed all double excitations greater than 0.199403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2187 % Double Excitation Contribution : 95.7813 % ||T1||/||T2|| : 0.2099 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 | 82 | | -0.144864 | | 7 7 | 1 1 | 89 | | 0.144864 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.400220 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.400220 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.441940 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.220307 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.441940 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.220307 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.246927 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.246927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.041079 Printed all double excitations greater than 0.195736 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= 0.887368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807837 21.982372 2 0.880350 23.955549 3 0.896376 24.391633 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= 0.896376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807833 21.982242 2 0.879907 23.943495 3 0.895956 24.380200 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= 0.895956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807833 21.982248 2 0.879927 23.944024 3 0.895975 24.380719 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.127242966278317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4294 % Double Excitation Contribution : 3.5706 % ||T1||/||T2|| : 5.1968 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 | 82 | | -0.693417 | | 7 7 | 1 1 | 89 | | 0.693417 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051158 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051158 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.082472 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.082472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.037792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8231 % Double Excitation Contribution : 99.1769 % ||T1||/||T2|| : 0.0911 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 | 82 | | -0.061812 | | 7 7 | 1 1 | 89 | | -0.061812 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.375438 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.375438 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.781766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.018145 Printed all double excitations greater than 0.199175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3819 % Double Excitation Contribution : 96.6181 % ||T1||/||T2|| : 0.1871 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 | 82 | | -0.129602 | | 7 7 | 1 1 | 89 | | 0.129602 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.403553 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.403553 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.442522 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.222523 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.442522 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.222523 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.246532 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.246532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.036780 Printed all double excitations greater than 0.196589 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= 0.879927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807847 21.982633 2 0.880720 23.965601 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= 0.880720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807847 21.982631 2 0.880683 23.964613 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.142534564989973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4487 % Double Excitation Contribution : 3.5513 % ||T1||/||T2|| : 5.2114 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 | 82 | | -0.693487 | | 7 7 | 1 1 | 89 | | 0.693487 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051175 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051175 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.082033 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.082033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8474 % Double Excitation Contribution : 99.1526 % ||T1||/||T2|| : 0.0924 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 | 82 | | -0.062731 | | 7 7 | 1 1 | 89 | | -0.062731 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.375806 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.375806 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.781135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.018411 Printed all double excitations greater than 0.199151 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.807847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807922 21.984686 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.215295548771849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5362 % Double Excitation Contribution : 3.4638 % ||T1||/||T2|| : 5.2792 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 | 82 | | -0.693803 | | 7 7 | 1 1 | 89 | | 0.693803 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051182 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051182 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.080060 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.080060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037223 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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= 1.115646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7461755596 20.3044698415 2 0.7791129585 21.2007420567 3 0.8867140930 24.1287178677 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.277042358371517 @@ 1 2 -195.244104959513976 @@ 1 3 -195.136503825061169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2843 % Double Excitation Contribution (+/-): 0.4637 % / 0.2520 % ||T1||/||T2|| : 11.7783 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 | 82 | | 0.697016 | | 7 7 | 1 1 | 89 | | 0.697016 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.034118 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.042361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9447 % Double Excitation Contribution (+/-): 0.1590 % / 0.8963 % ||T1||/||T2|| : 9.6828 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 | 82 | | 0.701493 | | 7 7 | 1 1 | 89 | | -0.701493 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.040676 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.057400 | | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.024532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6933 % Double Excitation Contribution (+/-): 97.1158 % / 0.1909 % ||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 6 | 1 1 | 82 | | 0.114724 | | 7 7 | 1 1 | 89 | | 0.114724 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.979929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.032823 Printed all double excitations greater than 0.197288 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= 0.886714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746053 20.301126 2 0.779144 21.201597 3 0.901009 24.517709 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= 0.901009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746066 20.301500 2 0.779145 21.201613 3 0.900183 24.495234 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= 0.900183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746066 20.301478 2 0.779144 21.201591 3 0.900231 24.496538 Converged root to diff. -0.000048 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.122986697318481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3185 % Double Excitation Contribution (+/-): 0.4305 % / 0.2510 % ||T1||/||T2|| : 12.0723 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 | 82 | | 0.697131 | | 7 7 | 1 1 | 89 | | 0.697131 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.033908 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.038598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0091 % Double Excitation Contribution (+/-): 0.1577 % / 0.8332 % ||T1||/||T2|| : 9.9959 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 | 82 | | 0.701724 | | 7 7 | 1 1 | 89 | | -0.701724 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.040558 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.052977 | | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.022074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1637 % Double Excitation Contribution (+/-): 97.6406 % / 0.1957 % ||T1||/||T2|| : 0.1487 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 | 82 | | 0.102631 | | 7 7 | 1 1 | 89 | | 0.102631 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.982392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.029419 Printed all double excitations greater than 0.197824 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= 0.779144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746002 20.299734 2 0.779147 21.201671 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.244070811434057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3325 % Double Excitation Contribution (+/-): 0.4170 % / 0.2505 % ||T1||/||T2|| : 12.1988 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 | 82 | | 0.697170 | | 7 7 | 1 1 | 89 | | 0.697170 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.033805 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.036970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0361 % Double Excitation Contribution (+/-): 0.1570 % / 0.8068 % ||T1||/||T2|| : 10.1364 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 | 82 | | 0.701821 | | 7 7 | 1 1 | 89 | | -0.701821 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.040477 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.050963 | | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.021177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019635 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745983 20.299238 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.277234639866094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3359 % Double Excitation Contribution (+/-): 0.4137 % / 0.2504 % ||T1||/||T2|| : 12.2306 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 | 82 | | 0.697183 | | 7 7 | 1 1 | 89 | | 0.697183 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.033764 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.036574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016298 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 1.213444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4111490791 11.1879355584 2 0.8837198061 24.0472391778 3 1.0053391464 27.3566697745 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.612068838933368 @@ 2 2 -195.139498111909717 @@ 2 3 -195.017878771596315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7729 % Double Excitation Contribution : 4.2271 % ||T1||/||T2|| : 4.7599 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 | 52 | | 0.976423 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.053096 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.113797 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.090332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195727 Printed all double excitations greater than 0.041120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0175 % Double Excitation Contribution : 99.9825 % ||T1||/||T2|| : 0.0132 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 | 22 | | 0.006715 | | 1 2 | 2 1 | 23 | | -0.003085 | | 2 1 | 1 3 | 15 | | 0.004713 | | 5 6 | 1 1 | 52 | | 0.006213 | | 5 6 | 2 1 | 53 | | -0.006606 | | 5 6 | 3 1 | 54 | | -0.002903 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.203081 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.516090 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.775186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.002642 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7504 % Double Excitation Contribution : 99.2496 % ||T1||/||T2|| : 0.0870 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 | 22 | | 0.026573 | | 5 6 | 2 1 | 53 | | -0.078568 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.317207 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.599871 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.357118 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.371958 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.425171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.017326 Printed all double excitations greater than 0.199248 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= 1.005339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410560 11.171895 2 0.897183 24.413605 3 1.017629 27.691084 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= 1.017629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410590 11.172726 2 0.896445 24.393496 3 1.016961 27.672921 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= 1.016961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410588 11.172667 2 0.896484 24.394576 3 1.016997 27.673896 Converged root to diff. -0.000036 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.006220929814560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8637 % Double Excitation Contribution : 4.1363 % ||T1||/||T2|| : 4.8142 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 | 52 | | 0.976892 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052635 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.112279 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.088782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0161 % Double Excitation Contribution : 99.9839 % ||T1||/||T2|| : 0.0127 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 | 22 | | 0.006542 | | 1 2 | 2 1 | 23 | | -0.003120 | | 2 1 | 1 3 | 15 | | 0.004982 | | 5 6 | 1 1 | 52 | | 0.005547 | | 5 6 | 2 1 | 53 | | -0.006181 | | 5 6 | 3 1 | 54 | | -0.002825 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.210777 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.508753 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.776953 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.200509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.002538 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8314 % Double Excitation Contribution : 99.1686 % ||T1||/||T2|| : 0.0916 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 | 22 | | 0.027731 | | 5 6 | 2 1 | 53 | | -0.082856 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.312291 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.611301 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.366706 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.368525 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.407599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.018236 Printed all double excitations greater than 0.199167 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= 0.896484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410296 11.164723 2 0.903459 24.584383 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= 0.903459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410312 11.165146 2 0.903072 24.573833 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= 0.903072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410310 11.165115 2 0.903093 24.574406 Converged root to diff. -0.000021 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.120125099426872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9094 % Double Excitation Contribution : 4.0906 % ||T1||/||T2|| : 4.8421 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 | 52 | | 0.977129 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052392 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.111512 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.088005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0155 % Double Excitation Contribution : 99.9845 % ||T1||/||T2|| : 0.0125 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 | 22 | | 0.006454 | | 1 2 | 2 1 | 23 | | -0.003141 | | 2 1 | 1 3 | 15 | | 0.005128 | | 5 6 | 1 1 | 52 | | 0.005227 | | 5 6 | 2 1 | 53 | | -0.005968 | | 5 6 | 3 1 | 54 | | -0.002785 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.214721 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.505023 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.777813 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.201139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.002491 Printed all double excitations greater than 0.199984 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409379 11.139781 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409377 11.139727 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.613840475312031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0662 % Double Excitation Contribution : 3.9338 % ||T1||/||T2|| : 4.9417 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 | 52 | | 0.977942 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051531 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.108829 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.085317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039668 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 1.110972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3931713642 10.6987370514 2 0.8570162640 23.3205988334 3 0.8991094587 24.4660129278 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.630046553820449 @@ 2 2 -195.166201654030090 @@ 2 3 -195.124108459303159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7438 % Double Excitation Contribution (+/-): 0.3360 % / 0.9202 % ||T1||/||T2|| : 8.8658 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 | 52 | | 0.989303 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.051105 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.037272 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.045693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0277 % Double Excitation Contribution (+/-): 69.3495 % / 30.6228 % ||T1||/||T2|| : 0.0166 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 | 22 | | 0.008407 | | 2 1 | 1 3 | 15 | | 0.006954 | | 5 6 | 1 1 | 52 | | -0.007687 | | 5 6 | 2 1 | 53 | | 0.009128 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.215920 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.386957 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.799032 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.288139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.003327 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3840 % Double Excitation Contribution (+/-): 30.1835 % / 69.4326 % ||T1||/||T2|| : 0.0621 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 | 22 | | -0.041724 | | 5 6 | 1 1 | 52 | | -0.021133 | | 5 6 | 2 1 | 53 | | 0.037224 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.584582 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.525612 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.271847 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.456127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.012393 Printed all double excitations greater than 0.199616 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= 0.899109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392577 10.682561 2 0.868483 23.632618 3 0.910676 24.780763 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= 0.910676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392605 10.683335 2 0.867899 23.616730 3 0.910087 24.764718 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= 0.910087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392603 10.683259 2 0.867929 23.617543 3 0.910117 24.765537 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.113101146367200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.3281 % / 0.9009 % ||T1||/||T2|| : 8.9647 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 | 52 | | 0.989448 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050397 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.036564 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.044983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0278 % Double Excitation Contribution (+/-): 67.5491 % / 32.4231 % ||T1||/||T2|| : 0.0167 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 | 22 | | 0.009185 | | 2 1 | 1 3 | 15 | | 0.007224 | | 5 6 | 1 1 | 52 | | -0.006992 | | 5 6 | 2 1 | 53 | | 0.008770 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.214284 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.399047 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.788077 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.203320 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.296592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.003336 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3969 % Double Excitation Contribution (+/-): 31.9603 % / 67.6428 % ||T1||/||T2|| : 0.0631 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 | 22 | | -0.042218 | | 5 6 | 1 1 | 52 | | -0.020480 | | 5 6 | 2 1 | 53 | | 0.038663 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.579653 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.540421 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.264669 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.450203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.012600 Printed all double excitations greater than 0.199603 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= 0.867929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392498 10.680415 2 0.870035 23.674849 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= 0.870035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392508 10.680677 2 0.869931 23.672025 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= 0.869931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392507 10.680664 2 0.869936 23.672164 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.153281862540922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7760 % Double Excitation Contribution (+/-): 0.3266 % / 0.8973 % ||T1||/||T2|| : 8.9835 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 | 52 | | 0.989476 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050268 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.036437 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.044855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0278 % Double Excitation Contribution (+/-): 67.2154 % / 32.7567 % ||T1||/||T2|| : 0.0167 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 | 22 | | 0.009333 | | 2 1 | 1 3 | 15 | | 0.007269 | | 5 6 | 1 1 | 52 | | -0.006864 | | 5 6 | 2 1 | 53 | | 0.008674 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.213973 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.401271 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.786033 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.204149 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.298109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.003336 Printed all double excitations greater than 0.199972 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391527 10.653988 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391524 10.653899 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.631694324563114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8235 % Double Excitation Contribution (+/-): 0.3131 % / 0.8634 % ||T1||/||T2|| : 9.1652 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 | 52 | | 0.989731 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.049004 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035211 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.043599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021693 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 1.213444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4111490791 11.1879355584 2 0.8837198062 24.0472391799 3 1.0053391464 27.3566697729 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.612068838934988 @@ 3 2 -195.139498111834200 @@ 3 3 -195.017878771652960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7729 % Double Excitation Contribution : 4.2271 % ||T1||/||T2|| : 4.7599 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 | 55 | | 0.976423 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.053096 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.090332 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.113797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195727 Printed all double excitations greater than 0.041120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0175 % Double Excitation Contribution : 99.9825 % ||T1||/||T2|| : 0.0132 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 | 25 | | 0.006715 | | 1 3 | 2 1 | 26 | | -0.003085 | | 3 1 | 1 3 | 15 | | 0.004713 | | 5 7 | 1 1 | 55 | | 0.006213 | | 5 7 | 2 1 | 56 | | -0.006606 | | 5 7 | 3 1 | 57 | | -0.002903 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.516090 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.203080 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.775187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.002642 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7504 % Double Excitation Contribution : 99.2496 % ||T1||/||T2|| : 0.0870 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 | 25 | | 0.026573 | | 5 7 | 2 1 | 56 | | -0.078568 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.317210 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.357107 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.599883 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.371947 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.425168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.017326 Printed all double excitations greater than 0.199248 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= 1.005339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410560 11.171895 2 0.897183 24.413605 3 1.017629 27.691084 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= 1.017629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410590 11.172726 2 0.896445 24.393496 3 1.016961 27.672921 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= 1.016961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410588 11.172667 2 0.896484 24.394576 3 1.016997 27.673896 Converged root to diff. -0.000036 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.006220929437319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8637 % Double Excitation Contribution : 4.1363 % ||T1||/||T2|| : 4.8142 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 | 55 | | 0.976892 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052635 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.088782 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.112279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0161 % Double Excitation Contribution : 99.9839 % ||T1||/||T2|| : 0.0127 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 | 25 | | 0.006542 | | 1 3 | 2 1 | 26 | | -0.003120 | | 3 1 | 1 3 | 15 | | 0.004982 | | 5 7 | 1 1 | 55 | | 0.005547 | | 5 7 | 2 1 | 56 | | -0.006181 | | 5 7 | 3 1 | 57 | | -0.002825 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.508753 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.210777 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.776953 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.200509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.002538 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8314 % Double Excitation Contribution : 99.1686 % ||T1||/||T2|| : 0.0916 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 | 25 | | 0.027731 | | 5 7 | 2 1 | 56 | | -0.082856 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.312293 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.366699 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.611308 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.368518 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.407597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.018236 Printed all double excitations greater than 0.199167 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= 0.896484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410296 11.164723 2 0.903459 24.584383 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= 0.903459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410312 11.165146 2 0.903072 24.573833 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= 0.903072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410310 11.165115 2 0.903093 24.574406 Converged root to diff. -0.000021 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.120125099429828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9094 % Double Excitation Contribution : 4.0906 % ||T1||/||T2|| : 4.8421 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 | 55 | | 0.977129 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052392 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.088005 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.111512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0155 % Double Excitation Contribution : 99.9845 % ||T1||/||T2|| : 0.0125 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 | 25 | | 0.006454 | | 1 3 | 2 1 | 26 | | -0.003141 | | 3 1 | 1 3 | 15 | | 0.005128 | | 5 7 | 1 1 | 55 | | 0.005227 | | 5 7 | 2 1 | 56 | | -0.005968 | | 5 7 | 3 1 | 57 | | -0.002785 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.505023 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.214721 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.777813 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.201139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.002491 Printed all double excitations greater than 0.199984 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409379 11.139781 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409377 11.139727 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.613840475312031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0662 % Double Excitation Contribution : 3.9338 % ||T1||/||T2|| : 4.9417 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 | 55 | | 0.977942 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051531 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.085317 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.108829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039668 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 1.110972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3931713642 10.6987370510 2 0.8570162640 23.3205988328 3 0.8991094587 24.4660129280 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.630046553834575 @@ 3 2 -195.166201654052088 @@ 3 3 -195.124108459294007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7438 % Double Excitation Contribution (+/-): 0.3360 % / 0.9202 % ||T1||/||T2|| : 8.8658 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 | 55 | | 0.989303 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.045693 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.051105 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.037272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0277 % Double Excitation Contribution (+/-): 69.3495 % / 30.6228 % ||T1||/||T2|| : 0.0166 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 | 25 | | -0.008407 | | 3 1 | 1 3 | 15 | | -0.006954 | | 5 7 | 1 1 | 55 | | 0.007687 | | 5 7 | 2 1 | 56 | | -0.009128 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.386948 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.799032 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.288148 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.215920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.003327 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3840 % Double Excitation Contribution (+/-): 30.1835 % / 69.4326 % ||T1||/||T2|| : 0.0621 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 | 25 | | -0.041724 | | 5 7 | 1 1 | 55 | | -0.021133 | | 5 7 | 2 1 | 56 | | 0.037224 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.271865 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.584564 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.525612 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.456144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.012393 Printed all double excitations greater than 0.199616 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= 0.899109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392577 10.682561 2 0.868483 23.632618 3 0.910676 24.780763 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= 0.910676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392605 10.683335 2 0.867899 23.616730 3 0.910087 24.764718 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= 0.910087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392603 10.683259 2 0.867929 23.617543 3 0.910117 24.765537 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.113101146328972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.3281 % / 0.9009 % ||T1||/||T2|| : 8.9647 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 | 55 | | 0.989448 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.044983 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050397 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.036564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0278 % Double Excitation Contribution (+/-): 67.5491 % / 32.4231 % ||T1||/||T2|| : 0.0167 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 | 25 | | -0.009185 | | 3 1 | 1 3 | 15 | | -0.007224 | | 5 7 | 1 1 | 55 | | 0.006992 | | 5 7 | 2 1 | 56 | | -0.008770 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.203325 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.399042 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.788077 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.296597 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.214284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.003336 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3969 % Double Excitation Contribution (+/-): 31.9603 % / 67.6428 % ||T1||/||T2|| : 0.0631 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 | 25 | | -0.042218 | | 5 7 | 1 1 | 55 | | -0.020480 | | 5 7 | 2 1 | 56 | | 0.038663 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.264688 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.579634 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.540421 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.450222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.012600 Printed all double excitations greater than 0.199603 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= 0.867929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392498 10.680415 2 0.870035 23.674849 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= 0.870035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392508 10.680677 2 0.869931 23.672025 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= 0.869931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392507 10.680664 2 0.869936 23.672164 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.153281862543935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7760 % Double Excitation Contribution (+/-): 0.3266 % / 0.8973 % ||T1||/||T2|| : 8.9835 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 | 55 | | 0.989476 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.044855 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050268 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.036437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0278 % Double Excitation Contribution (+/-): 67.2154 % / 32.7567 % ||T1||/||T2|| : 0.0167 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 | 25 | | -0.009333 | | 3 1 | 1 3 | 15 | | -0.007269 | | 5 7 | 1 1 | 55 | | 0.006864 | | 5 7 | 2 1 | 56 | | -0.008674 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.204150 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.401270 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.786033 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.298110 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.213973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.003336 Printed all double excitations greater than 0.199972 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391527 10.653988 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391524 10.653899 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.631694324563313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8235 % Double Excitation Contribution (+/-): 0.3131 % / 0.8634 % ||T1||/||T2|| : 9.1652 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 | 55 | | 0.989731 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.043599 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.049004 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021693 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 1.086368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8032847179 21.8584890897 2 0.8075629275 21.9749050945 3 0.8864685648 24.1220367061 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.219933200079510 @@ 4 2 -195.215654990490492 @@ 4 3 -195.136749353238798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0497 % Double Excitation Contribution : 3.9503 % ||T1||/||T2|| : 4.9310 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 | 37 | | 0.691734 | | 7 6 | 1 1 | 30 | | -0.691734 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046993 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046993 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046993 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046993 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.063755 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.063755 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.063755 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.063755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8630 % Double Excitation Contribution : 6.1370 % ||T1||/||T2|| : 3.9108 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 | 37 | | 0.684121 | | 7 6 | 1 1 | 30 | | 0.684121 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.056768 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.056768 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.067749 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.108430 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.108430 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.067749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.193766 Printed all double excitations greater than 0.049546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3496 % Double Excitation Contribution : 97.6504 % ||T1||/||T2|| : 0.1551 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 | 37 | | 0.108119 | | 7 6 | 1 1 | 30 | | 0.108119 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.651490 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.476824 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.476824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.030657 Printed all double excitations greater than 0.197636 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= 0.886469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803335 21.859856 2 0.807838 21.982401 3 0.896418 24.392784 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= 0.896418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803334 21.859841 2 0.807828 21.982131 3 0.895952 24.380097 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= 0.895952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803334 21.859842 2 0.807829 21.982143 3 0.895974 24.380694 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.127243881843043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2398 % Double Excitation Contribution : 3.7602 % ||T1||/||T2|| : 5.0591 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 | 37 | | 0.692422 | | 7 6 | 1 1 | 30 | | -0.692422 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046907 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046907 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046907 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046907 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.060073 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.060073 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.060073 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.060073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4345 % Double Excitation Contribution : 5.5655 % ||T1||/||T2|| : 4.1192 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 | 37 | | 0.686207 | | 7 6 | 1 1 | 30 | | 0.686207 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.056813 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.056813 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.063740 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.099456 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.099456 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.063740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194355 Printed all double excitations greater than 0.047183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8315 % Double Excitation Contribution : 98.1685 % ||T1||/||T2|| : 0.1366 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 | 37 | | 0.095375 | | 7 6 | 1 1 | 30 | | 0.095375 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.651308 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.478406 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.478406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.027067 Printed all double excitations greater than 0.198160 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= 0.807829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803348 21.860213 2 0.807922 21.984663 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.215296384046269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3008 % Double Excitation Contribution : 3.6992 % ||T1||/||T2|| : 5.1022 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 | 37 | | 0.692642 | | 7 6 | 1 1 | 30 | | -0.692642 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046863 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046863 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046863 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046863 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.058862 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.058862 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.058862 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.058862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6260 % Double Excitation Contribution : 5.3740 % ||T1||/||T2|| : 4.1962 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 | 37 | | 0.686904 | | 7 6 | 1 1 | 30 | | 0.686904 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.056823 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.056823 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.062296 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.096242 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.096242 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.062296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.194552 Printed all double excitations greater than 0.046364 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803348 21.860215 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.219869757119483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3008 % Double Excitation Contribution : 3.6992 % ||T1||/||T2|| : 5.1022 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 | 37 | | 0.692642 | | 7 6 | 1 1 | 30 | | -0.692642 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046863 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046863 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046863 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046863 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.058862 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.058862 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.058862 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.058862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038467 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 1.048338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7791267902 21.2011184352 2 0.8010779495 21.7984398667 3 0.8433113424 22.9476689476 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.244091127856962 @@ 4 2 -195.222139968484782 @@ 4 3 -195.179906575577860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9676 % Double Excitation Contribution (+/-): 0.1586 % / 0.8738 % ||T1||/||T2|| : 9.7910 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 | 37 | | 0.701575 | | 7 6 | 1 1 | 30 | | 0.701575 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023984 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023984 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.039764 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.039764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4864 % Double Excitation Contribution (+/-): 0.1642 % / 2.3494 % ||T1||/||T2|| : 6.2277 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 | 37 | | -0.696959 | | 7 6 | 1 1 | 30 | | 0.696959 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.048365 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.081515 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.081515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197470 Printed all double excitations greater than 0.031709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9424 % Double Excitation Contribution (+/-): 0.1487 % / 81.9089 % ||T1||/||T2|| : 0.4676 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 | 37 | | -0.299075 | | 7 6 | 1 1 | 30 | | 0.299075 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.617956 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.431651 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.431651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.084717 Printed all double excitations greater than 0.181171 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= 0.843311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779147 21.201657 2 0.801622 21.813233 3 0.853643 23.228799 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= 0.853643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779156 21.201922 2 0.801612 21.812960 3 0.853150 23.215401 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= 0.853150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779156 21.201909 2 0.801612 21.812974 3 0.853174 23.216040 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.170044108883388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0225 % Double Excitation Contribution (+/-): 0.1574 % / 0.8201 % ||T1||/||T2|| : 10.0650 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 | 37 | | 0.701772 | | 7 6 | 1 1 | 30 | | 0.701772 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023840 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023840 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.036798 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.036798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0353 % Double Excitation Contribution (+/-): 0.1627 % / 1.8020 % ||T1||/||T2|| : 7.0638 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 | 37 | | -0.698922 | | 7 6 | 1 1 | 30 | | 0.698922 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029247 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029247 | | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.033547 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.069061 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.069061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0061 % Double Excitation Contribution (+/-): 0.1528 % / 87.8412 % ||T1||/||T2|| : 0.3694 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 | 37 | | -0.244657 | | 7 6 | 1 1 | 30 | | 0.244657 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.636794 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.448973 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.448973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.069300 Printed all double excitations greater than 0.187610 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= 0.801612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779149 21.201732 2 0.801701 21.815387 Converged root to diff. -0.000089 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.221517181478561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0316 % Double Excitation Contribution (+/-): 0.1572 % / 0.8113 % ||T1||/||T2|| : 10.1123 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 | 37 | | 0.701804 | | 7 6 | 1 1 | 30 | | 0.701804 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023812 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023812 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.036309 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.036309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1258 % Double Excitation Contribution (+/-): 0.1624 % / 1.7118 % ||T1||/||T2|| : 7.2358 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 | 37 | | -0.699245 | | 7 6 | 1 1 | 30 | | 0.699245 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029220 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029220 | | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.030715 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.066735 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.066735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027380 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779148 21.201699 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.244069809401651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0362 % Double Excitation Contribution (+/-): 0.1571 % / 0.8067 % ||T1||/||T2|| : 10.1370 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 | 37 | | 0.701820 | | 7 6 | 1 1 | 30 | | 0.701820 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023792 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023792 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.036047 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.036047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019634 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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= 1.193563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4204797337 11.4418355867 2 0.4539201840 12.3517965266 3 0.9235176524 25.1301936654 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.602738184295049 @@ 5 2 -195.569297734046813 @@ 5 3 -195.099700265567805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7702 % Double Excitation Contribution : 3.2298 % ||T1||/||T2|| : 5.4737 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 | 83 | | -0.694998 | | 3 7 | 1 1 | 90 | | 0.694997 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.041330 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.079725 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.041329 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.079725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4233 % Double Excitation Contribution : 3.5767 % ||T1||/||T2|| : 5.1922 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 | 83 | | 0.693426 | | 3 7 | 1 1 | 90 | | 0.693429 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.056561 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.079425 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.056561 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.079425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0075 % Double Excitation Contribution : 99.9925 % ||T1||/||T2|| : 0.0086 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 | 83 | | -0.004269 | | 2 6 | 2 1 | 84 | | 0.003165 | | 2 6 | 3 1 | 85 | | -0.002688 | | 3 7 | 1 1 | 90 | | 0.004269 | | 3 7 | 2 1 | 91 | | -0.003166 | | 3 7 | 3 1 | 92 | | 0.002687 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.626695 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.299175 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.626694 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | 0.299176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 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= 0.923518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419964 11.427788 2 0.453258 12.333767 3 0.942361 25.642952 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= 0.942361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419994 11.428611 2 0.453297 12.334826 3 0.941164 25.610379 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= 0.941164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419991 11.428548 2 0.453294 12.334744 3 0.941241 25.612460 Converged root to diff. -0.000076 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.081977316712170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8229 % Double Excitation Contribution : 3.1771 % ||T1||/||T2|| : 5.5205 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 | 83 | | -0.695187 | | 3 7 | 1 1 | 90 | | 0.695187 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040611 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.078819 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040611 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.078819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4918 % Double Excitation Contribution : 3.5082 % ||T1||/||T2|| : 5.2445 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 | 83 | | 0.693673 | | 3 7 | 1 1 | 90 | | 0.693673 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.055535 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.078401 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.055535 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.078401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196461 Printed all double excitations greater than 0.037460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0066 % Double Excitation Contribution : 99.9934 % ||T1||/||T2|| : 0.0081 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 | 83 | | -0.003711 | | 2 6 | 2 1 | 84 | | 0.003219 | | 2 6 | 3 1 | 85 | | -0.002669 | | 3 7 | 1 1 | 90 | | 0.003711 | | 3 7 | 2 1 | 91 | | -0.003219 | | 3 7 | 3 1 | 92 | | 0.002669 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.625976 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.299312 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.625976 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | 0.299312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 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= 0.453294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419311 11.410041 2 0.452447 12.311698 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= 0.452447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419310 11.410009 2 0.452445 12.311659 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -195.570772763183498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9024 % Double Excitation Contribution : 3.0976 % ||T1||/||T2|| : 5.5931 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 | 83 | | -0.695473 | | 3 7 | 1 1 | 90 | | 0.695473 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039568 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.077452 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039568 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.077452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5931 % Double Excitation Contribution : 3.4069 % ||T1||/||T2|| : 5.3246 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 | 83 | | 0.694037 | | 3 7 | 1 1 | 90 | | 0.694037 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.054064 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.076881 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.054064 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.076881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036916 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419275 11.409066 Converged root to diff. 0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.603942460080390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9067 % Double Excitation Contribution : 3.0933 % ||T1||/||T2|| : 5.5972 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 | 83 | | -0.695489 | | 3 7 | 1 1 | 90 | | 0.695489 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039517 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.077383 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039517 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.077383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035175 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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= 1.145151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3792190416 10.3190750403 2 0.4062100251 11.0535370618 3 0.9079114810 24.7055281376 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.643998876427133 @@ 5 2 -195.617007892953609 @@ 5 3 -195.115306437031848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2122 % Double Excitation Contribution (+/-): 0.2377 % / 0.5501 % ||T1||/||T2|| : 11.2222 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 | 83 | | 0.701428 | | 3 7 | 1 1 | 90 | | 0.701428 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.023056 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020736 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.027022 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.020736 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.027022 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.023056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1233 % Double Excitation Contribution (+/-): 0.1910 % / 0.6857 % ||T1||/||T2|| : 10.6332 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 | 83 | | -0.703038 | | 3 7 | 1 1 | 90 | | 0.703038 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.029545 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.027278 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.029545 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.027278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution (+/-): 0.0446 % / 99.9524 % ||T1||/||T2|| : 0.0054 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 | 83 | | 0.003631 | | 2 6 | 3 1 | 85 | | 0.001105 | | 3 7 | 1 1 | 90 | | -0.003631 | | 3 7 | 3 1 | 92 | | -0.001105 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.693538 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.693537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.001084 Printed all double excitations greater than 0.199997 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= 0.907911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378668 10.304085 2 0.405707 11.039847 3 0.923628 25.133197 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= 0.923628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378716 10.305381 2 0.405753 11.041108 3 0.922668 25.107087 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= 0.922668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378713 10.305302 2 0.405750 11.041031 3 0.922727 25.108689 Converged root to diff. -0.000059 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.100490559799113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2246 % Double Excitation Contribution (+/-): 0.2333 % / 0.5421 % ||T1||/||T2|| : 11.3124 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 | 83 | | 0.701471 | | 3 7 | 1 1 | 90 | | 0.701471 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.022678 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020431 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026716 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.020431 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026716 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.022678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1370 % Double Excitation Contribution (+/-): 0.1881 % / 0.6749 % ||T1||/||T2|| : 10.7179 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 | 83 | | -0.703086 | | 3 7 | 1 1 | 90 | | 0.703086 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.029141 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026953 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.029141 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0025 % Double Excitation Contribution (+/-): 0.0464 % / 99.9511 % ||T1||/||T2|| : 0.0050 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 | 83 | | 0.003309 | | 2 6 | 3 1 | 85 | | 0.001099 | | 3 7 | 1 1 | 90 | | -0.003309 | | 3 7 | 3 1 | 92 | | -0.001099 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.693014 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.693014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.000998 Printed all double excitations greater than 0.199998 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= 0.405750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377805 10.280610 2 0.404922 11.018484 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= 0.404922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377804 10.280561 2 0.404920 11.018436 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -195.618297836232188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2450 % Double Excitation Contribution (+/-): 0.2263 % / 0.5287 % ||T1||/||T2|| : 11.4652 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 | 83 | | 0.701542 | | 3 7 | 1 1 | 90 | | 0.701542 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.022070 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.019938 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026194 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.019938 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026194 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.022070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1595 % Double Excitation Contribution (+/-): 0.1835 % / 0.6570 % ||T1||/||T2|| : 10.8619 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 | 83 | | -0.703167 | | 3 7 | 1 1 | 90 | | 0.703167 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.028475 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026409 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.028475 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018335 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377769 10.279607 Converged root to diff. 0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.645449299434404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2459 % Double Excitation Contribution (+/-): 0.2260 % / 0.5281 % ||T1||/||T2|| : 11.4720 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 | 83 | | 0.701545 | | 3 7 | 1 1 | 90 | | 0.701545 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.022047 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.019918 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026172 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.019918 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026172 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.022047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017368 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 1.118407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4549051484 12.3785987709 2 0.5488545083 14.9350908996 3 0.8781715544 23.8962635698 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.568312769658860 @@ 6 2 -195.474363409753124 @@ 6 3 -195.145046363584385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8919 % Double Excitation Contribution : 3.1081 % ||T1||/||T2|| : 5.5834 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 | 53 | | 0.946293 | | 1 6 | 2 1 | 54 | | -0.265191 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035650 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.084817 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.062110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6394 % Double Excitation Contribution : 4.3606 % ||T1||/||T2|| : 4.6832 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 | 53 | | 0.260761 | | 1 6 | 2 1 | 54 | | 0.940724 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.059730 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.067012 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.101836 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.077671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0495 % Double Excitation Contribution : 99.9505 % ||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 | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.013785 | | 1 6 | 2 1 | 54 | | -0.005770 | | 1 6 | 4 1 | 56 | | 0.005692 | | 2 5 | 1 2 | 46 | | 0.011956 | | 5 2 | 1 1 | 22 | | 0.007825 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.572186 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.780022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.004450 Printed all double excitations greater than 0.199950 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= 0.878172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454523 12.368188 2 0.548558 14.927025 3 0.895641 24.371626 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= 0.895641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454546 12.368834 2 0.548578 14.927572 3 0.894481 24.340076 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= 0.894481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454544 12.368779 2 0.548576 14.927513 3 0.894554 24.342059 Converged root to diff. -0.000073 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.128663664266412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9351 % Double Excitation Contribution : 3.0649 % ||T1||/||T2|| : 5.6238 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 | 53 | | 0.946280 | | 1 6 | 2 1 | 54 | | -0.266047 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035419 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.083937 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.061265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7631 % Double Excitation Contribution : 4.2369 % ||T1||/||T2|| : 4.7542 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 | 53 | | 0.261871 | | 1 6 | 2 1 | 54 | | 0.941073 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.056681 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.064232 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.100758 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.076623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0523 % Double Excitation Contribution : 99.9477 % ||T1||/||T2|| : 0.0229 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 | 53 | | 0.014611 | | 1 6 | 4 1 | 56 | | 0.005267 | | 2 5 | 1 2 | 46 | | 0.012976 | | 5 2 | 1 1 | 22 | | 0.008806 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.588607 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.768227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.004575 Printed all double excitations greater than 0.199948 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= 0.548576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454116 12.357117 2 0.548221 14.917844 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= 0.548221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454115 12.357104 2 0.548220 14.917830 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -195.474997747475356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9899 % Double Excitation Contribution : 3.0101 % ||T1||/||T2|| : 5.6764 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 | 53 | | 0.946272 | | 1 6 | 2 1 | 54 | | -0.267098 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035107 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.082809 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9081 % Double Excitation Contribution : 4.0919 % ||T1||/||T2|| : 4.8413 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 | 53 | | 0.263201 | | 1 6 | 2 1 | 54 | | 0.941472 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.053234 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.061023 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.099369 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.075275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040457 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454016 12.354414 Converged root to diff. 0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -195.569201542566020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0027 % Double Excitation Contribution : 2.9973 % ||T1||/||T2|| : 5.6889 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 | 53 | | 0.946324 | | 1 6 | 2 1 | 54 | | -0.267153 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035027 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.082543 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.059955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034625 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 1.096201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4310824283 11.7303495838 2 0.5411472289 14.7253651586 3 0.8611705852 23.4336436631 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.592135489669630 @@ 6 2 -195.482070689155250 @@ 6 3 -195.162047332851216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0983 % Double Excitation Contribution (+/-): 0.2317 % / 0.6700 % ||T1||/||T2|| : 10.4834 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 | 53 | | 0.974283 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.038838 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.024671 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.032564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7374 % Double Excitation Contribution (+/-): 0.3207 % / 0.9419 % ||T1||/||T2|| : 8.8431 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 | 54 | | 0.973800 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.031188 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.023900 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.045524 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.031085 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.040389 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.026420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4617 % Double Excitation Contribution (+/-): 7.1315 % / 92.4068 % ||T1||/||T2|| : 0.0681 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 | 53 | | 0.039846 | | 1 6 | 2 1 | 54 | | 0.051715 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.377851 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.330002 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.262195 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.791894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.013589 Printed all double excitations greater than 0.199538 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= 0.861171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430691 11.719690 2 0.540784 14.715482 3 0.877239 23.870880 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= 0.877239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430731 11.720781 2 0.540805 14.716051 3 0.876229 23.843400 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= 0.876229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430728 11.720711 2 0.540802 14.715959 3 0.876293 23.845136 Converged root to diff. -0.000064 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.146925265192095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1114 % Double Excitation Contribution (+/-): 0.2285 % / 0.6601 % ||T1||/||T2|| : 10.5612 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 | 53 | | 0.974270 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.038395 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.024268 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.032153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7764 % Double Excitation Contribution (+/-): 0.3087 % / 0.9149 % ||T1||/||T2|| : 8.9846 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 | 54 | | 0.973879 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.029661 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.022883 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.044990 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.030606 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.039876 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.024898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3891 % Double Excitation Contribution (+/-): 8.1666 % / 91.4443 % ||T1||/||T2|| : 0.0625 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 | 53 | | 0.036486 | | 1 6 | 2 1 | 54 | | 0.046551 | | 2 5 | 1 2 | 46 | | 0.013095 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.356532 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.346099 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.280562 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.788146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.012475 Printed all double excitations greater than 0.199611 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= 0.540802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430270 11.708244 2 0.540374 14.704337 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= 0.540374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430269 11.708220 2 0.540373 14.704305 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -195.482844619599206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1264 % Double Excitation Contribution (+/-): 0.2247 % / 0.6489 % ||T1||/||T2|| : 10.6519 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 | 53 | | 0.974249 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037888 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.023818 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8210 % Double Excitation Contribution (+/-): 0.2955 % / 0.8836 % ||T1||/||T2|| : 9.1550 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 | 54 | | 0.973967 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.027932 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.044331 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.030001 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.039236 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.023264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021717 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430147 11.704889 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430147 11.704882 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -195.593071394400198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1308 % Double Excitation Contribution (+/-): 0.2237 % / 0.6456 % ||T1||/||T2|| : 10.6792 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 | 53 | | 0.974266 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037737 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.023686 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018646 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 1.118407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4549051484 12.3785987710 2 0.5488545083 14.9350908996 3 0.8781715544 23.8962635697 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.568312769656927 @@ 7 2 -195.474363409753778 @@ 7 3 -195.145046363587056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8919 % Double Excitation Contribution : 3.1081 % ||T1||/||T2|| : 5.5834 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 | 56 | | 0.946293 | | 1 7 | 2 1 | 57 | | -0.265191 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035650 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.062110 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.084817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6394 % Double Excitation Contribution : 4.3606 % ||T1||/||T2|| : 4.6832 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 | 56 | | 0.260761 | | 1 7 | 2 1 | 57 | | 0.940724 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | 0.059730 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.067012 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.077671 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.101836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0495 % Double Excitation Contribution : 99.9505 % ||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 | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.013785 | | 1 7 | 2 1 | 57 | | -0.005770 | | 1 7 | 4 1 | 59 | | 0.005692 | | 3 5 | 1 2 | 46 | | 0.011956 | | 5 3 | 1 1 | 25 | | 0.007825 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.572187 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.780022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.004450 Printed all double excitations greater than 0.199950 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= 0.878172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454523 12.368188 2 0.548558 14.927025 3 0.895641 24.371626 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= 0.895641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454546 12.368834 2 0.548578 14.927572 3 0.894481 24.340076 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= 0.894481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454544 12.368779 2 0.548576 14.927513 3 0.894554 24.342059 Converged root to diff. -0.000073 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.128663664263570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9351 % Double Excitation Contribution : 3.0649 % ||T1||/||T2|| : 5.6238 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 | 56 | | 0.946280 | | 1 7 | 2 1 | 57 | | -0.266047 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035419 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.061265 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.083937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7631 % Double Excitation Contribution : 4.2369 % ||T1||/||T2|| : 4.7542 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 | 56 | | 0.261871 | | 1 7 | 2 1 | 57 | | 0.941073 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | 0.056681 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.064232 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.076623 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.100758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0523 % Double Excitation Contribution : 99.9477 % ||T1||/||T2|| : 0.0229 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 | 56 | | 0.014611 | | 1 7 | 4 1 | 59 | | 0.005267 | | 3 5 | 1 2 | 46 | | 0.012976 | | 5 3 | 1 1 | 25 | | 0.008806 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.588607 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.768226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.004575 Printed all double excitations greater than 0.199948 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= 0.548576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454116 12.357117 2 0.548221 14.917844 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= 0.548221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454115 12.357104 2 0.548220 14.917830 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -195.474997747475356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9899 % Double Excitation Contribution : 3.0101 % ||T1||/||T2|| : 5.6764 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 | 56 | | 0.946272 | | 1 7 | 2 1 | 57 | | -0.267098 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035107 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060203 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.082809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9081 % Double Excitation Contribution : 4.0919 % ||T1||/||T2|| : 4.8413 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 | 56 | | 0.263201 | | 1 7 | 2 1 | 57 | | 0.941472 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | 0.053234 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.061023 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.075275 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.099369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040457 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454016 12.354414 Converged root to diff. 0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -195.569201542565992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0027 % Double Excitation Contribution : 2.9973 % ||T1||/||T2|| : 5.6889 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 | 56 | | 0.946324 | | 1 7 | 2 1 | 57 | | -0.267153 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035027 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.059955 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.082543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034625 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 1.096201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4310824283 11.7303495839 2 0.5411472289 14.7253651587 3 0.8611705851 23.4336436613 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.592135489665878 @@ 7 2 -195.482070689151982 @@ 7 3 -195.162047332918064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0983 % Double Excitation Contribution (+/-): 0.2317 % / 0.6700 % ||T1||/||T2|| : 10.4834 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 | 56 | | 0.974283 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.024671 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.032564 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.038838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7374 % Double Excitation Contribution (+/-): 0.3207 % / 0.9419 % ||T1||/||T2|| : 8.8431 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 | 57 | | 0.973800 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.026420 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.031188 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.023900 | | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.031085 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.040389 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.045524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4617 % Double Excitation Contribution (+/-): 7.1315 % / 92.4068 % ||T1||/||T2|| : 0.0681 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 | 56 | | 0.039846 | | 1 7 | 2 1 | 57 | | 0.051715 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.262195 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.377848 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.329999 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.791897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.013589 Printed all double excitations greater than 0.199538 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= 0.861171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430691 11.719690 2 0.540784 14.715482 3 0.877239 23.870880 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= 0.877239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430731 11.720781 2 0.540805 14.716051 3 0.876229 23.843400 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= 0.876229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430728 11.720711 2 0.540802 14.715959 3 0.876293 23.845136 Converged root to diff. -0.000064 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.146925265189452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1114 % Double Excitation Contribution (+/-): 0.2285 % / 0.6601 % ||T1||/||T2|| : 10.5612 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 | 56 | | 0.974270 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.024268 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.032153 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.038395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7764 % Double Excitation Contribution (+/-): 0.3087 % / 0.9149 % ||T1||/||T2|| : 8.9846 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 | 57 | | 0.973879 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.024898 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.029661 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.022883 | | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.030606 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.039876 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.044990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3891 % Double Excitation Contribution (+/-): 8.1666 % / 91.4443 % ||T1||/||T2|| : 0.0625 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 | 56 | | 0.036486 | | 1 7 | 2 1 | 57 | | 0.046551 | | 3 5 | 1 2 | 46 | | 0.013095 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.280562 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.356533 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.346100 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.788144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.012475 Printed all double excitations greater than 0.199611 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= 0.540802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430270 11.708244 2 0.540374 14.704337 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= 0.540374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430269 11.708220 2 0.540373 14.704305 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -195.482844619599092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1264 % Double Excitation Contribution (+/-): 0.2247 % / 0.6489 % ||T1||/||T2|| : 10.6519 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 | 56 | | 0.974249 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.023818 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031674 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8210 % Double Excitation Contribution (+/-): 0.2955 % / 0.8836 % ||T1||/||T2|| : 9.1550 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 | 57 | | 0.973967 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.023264 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.027932 | | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.030001 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.039236 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.044331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021717 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430147 11.704889 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430147 11.704882 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -195.593071394400255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1308 % Double Excitation Contribution (+/-): 0.2237 % / 0.6456 % ||T1||/||T2|| : 10.6792 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 | 56 | | 0.974266 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.023686 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031533 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018646 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 1.169564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4204279886 11.4404275302 2 0.4257855311 11.5862136782 3 0.9253548107 25.1801852832 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.602789929420879 @@ 8 2 -195.597432386897083 @@ 8 3 -195.097863107361803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7757 % Double Excitation Contribution : 3.2243 % ||T1||/||T2|| : 5.4785 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 | 37 | | 0.695018 | | 3 6 | 1 1 | 30 | | 0.695017 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.055754 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.065132 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.055754 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.065132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9466 % Double Excitation Contribution : 3.0534 % ||T1||/||T2|| : 5.6347 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 | 37 | | 0.695558 | | 3 6 | 1 1 | 30 | | -0.695558 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052119 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.065448 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.052119 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.065448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0074 % Double Excitation Contribution : 99.9926 % ||T1||/||T2|| : 0.0086 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 | 37 | | -0.004208 | | 2 7 | 2 1 | 38 | | 0.003172 | | 2 7 | 3 1 | 39 | | -0.002684 | | 3 6 | 1 1 | 30 | | -0.004208 | | 3 6 | 2 1 | 31 | | 0.003171 | | 3 6 | 3 1 | 32 | | -0.002684 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.626604 | | 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | -0.299189 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.626643 | | 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | -0.299182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 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= 0.925355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419967 11.427872 2 0.425307 11.573204 3 0.942245 25.639795 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= 0.942245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419994 11.428610 2 0.425335 11.573964 3 0.941172 25.610581 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= 0.941172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419992 11.428554 2 0.425333 11.573905 3 0.941240 25.612448 Converged root to diff. -0.000069 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.081977726424611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8229 % Double Excitation Contribution : 3.1771 % ||T1||/||T2|| : 5.5205 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 | 37 | | 0.695187 | | 3 6 | 1 1 | 30 | | 0.695187 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.055032 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.064400 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.055032 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.064400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9914 % Double Excitation Contribution : 3.0086 % ||T1||/||T2|| : 5.6779 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 | 37 | | 0.695719 | | 3 6 | 1 1 | 30 | | -0.695719 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.051404 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.064695 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.051404 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.064695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0066 % Double Excitation Contribution : 99.9934 % ||T1||/||T2|| : 0.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.003711 | | 2 7 | 2 1 | 38 | | 0.003219 | | 2 7 | 3 1 | 39 | | -0.002668 | | 3 6 | 1 1 | 30 | | -0.003711 | | 3 6 | 2 1 | 31 | | 0.003219 | | 3 6 | 3 1 | 32 | | -0.002668 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.625952 | | 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | -0.299315 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.625999 | | 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | -0.299315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 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= 0.425333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419280 11.409186 2 0.424595 11.553819 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= 0.424595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419279 11.409159 2 0.424594 11.553791 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -195.598623903693777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9062 % Double Excitation Contribution : 3.0938 % ||T1||/||T2|| : 5.5967 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 | 37 | | 0.695487 | | 3 6 | 1 1 | 30 | | 0.695487 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.053779 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.063123 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.053779 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.063123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0704 % Double Excitation Contribution : 2.9296 % ||T1||/||T2|| : 5.7562 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 | 37 | | 0.696003 | | 3 6 | 1 1 | 30 | | -0.696003 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.050177 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.063389 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.050177 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.063389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034232 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419272 11.408965 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.603946147265447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9062 % Double Excitation Contribution : 3.0938 % ||T1||/||T2|| : 5.5967 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 | 37 | | 0.695487 | | 3 6 | 1 1 | 30 | | 0.695487 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.053779 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.063123 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.053779 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.063123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035178 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 1.124473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4061616470 11.0522206291 2 0.4283109870 11.6549348274 3 0.8758488644 23.8330599602 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.617056270968192 @@ 8 2 -195.594906931057352 @@ 8 3 -195.147369053568809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1246 % Double Excitation Contribution (+/-): 0.1908 % / 0.6846 % ||T1||/||T2|| : 10.6412 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 | 37 | | 0.703043 | | 3 6 | 1 1 | 30 | | 0.703043 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.026861 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029887 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.026861 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0476 % Double Excitation Contribution (+/-): 0.2058 % / 0.7466 % ||T1||/||T2|| : 10.1981 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 | 37 | | -0.703076 | | 3 6 | 1 1 | 30 | | 0.703076 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.028588 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029873 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.028588 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0494 % Double Excitation Contribution (+/-): 30.2172 % / 69.7334 % ||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 | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.013662 | | 2 7 | 2 1 | 38 | | 0.004978 | | 2 7 | 3 1 | 39 | | -0.005404 | | 3 6 | 1 1 | 30 | | 0.013662 | | 3 6 | 2 1 | 31 | | -0.004978 | | 3 6 | 3 1 | 32 | | 0.005404 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.543214 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.525909 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.245254 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.525909 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.245254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004444 Printed all double excitations greater than 0.199951 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= 0.875849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405647 11.038205 2 0.427832 11.641909 3 0.893609 24.316331 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= 0.893609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405698 11.039601 2 0.427883 11.643292 3 0.892446 24.284684 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= 0.892446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405695 11.039509 2 0.427880 11.643201 3 0.892522 24.286768 Converged root to diff. -0.000077 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.130695597903838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1387 % Double Excitation Contribution (+/-): 0.1878 % / 0.6736 % ||T1||/||T2|| : 10.7284 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 | 37 | | 0.703092 | | 3 6 | 1 1 | 30 | | 0.703092 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.026485 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029517 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.026485 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0634 % Double Excitation Contribution (+/-): 0.2025 % / 0.7341 % ||T1||/||T2|| : 10.2845 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 | 37 | | -0.703132 | | 3 6 | 1 1 | 30 | | 0.703132 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.028197 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029489 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.028197 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0429 % Double Excitation Contribution (+/-): 26.7389 % / 73.2182 % ||T1||/||T2|| : 0.0207 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 | 37 | | -0.012296 | | 2 7 | 2 1 | 38 | | 0.005219 | | 2 7 | 3 1 | 39 | | -0.005422 | | 3 6 | 1 1 | 30 | | 0.012296 | | 3 6 | 2 1 | 31 | | -0.005219 | | 3 6 | 3 1 | 32 | | 0.005422 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.510746 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.538255 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.251593 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.538255 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.251593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.004142 Printed all double excitations greater than 0.199957 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= 0.427880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404950 11.019260 2 0.427189 11.624403 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= 0.427189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404949 11.019219 2 0.427187 11.624363 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -195.596030435511011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1587 % Double Excitation Contribution (+/-): 0.1836 % / 0.6577 % ||T1||/||T2|| : 10.8564 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 | 37 | | 0.703164 | | 3 6 | 1 1 | 30 | | 0.703164 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025946 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028983 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.025946 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.028983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0859 % Double Excitation Contribution (+/-): 0.1979 % / 0.7163 % ||T1||/||T2|| : 10.4112 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 | 37 | | -0.703212 | | 3 6 | 1 1 | 30 | | 0.703212 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027630 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028940 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.027630 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019122 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404923 11.018503 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.618295384493820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1595 % Double Excitation Contribution (+/-): 0.1835 % / 0.6570 % ||T1||/||T2|| : 10.8617 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 | 37 | | 0.703167 | | 3 6 | 1 1 | 30 | | 0.703167 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025925 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028963 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.025925 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.028963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018336 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -195.4947421374 Total MP2 energy: -196.0117027881 Total CC2 energy: -196.0133483684 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8132831 | 22.13056 | 178495.005 | 98.45 | | ^1Ag | 2 | 0.9586987 | 26.08752 | 210410.033 | 97.63 | | ^1Ag | 3 | 1.3372777 | 36.38918 | 293498.527 | 95.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7471241 | 20.33028 | 163974.778 | 99.54 | | ^3Ag | 2 | 0.7814503 | 21.26435 | 171508.522 | 99.44 | | ^3Ag | 3 | 1.2610387 | 34.31461 | 276765.995 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4014369 | 10.92365 | 88105.205 | 96.93 | | ^1B3u | 2 | 1.2699915 | 34.55823 | 278730.920 | 96.87 | | ^1B3u | 3 | 1.3377880 | 36.40306 | 293610.519 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3834262 | 10.43356 | 84152.330 | 98.99 | | ^3B3u | 2 | 1.2285413 | 33.43031 | 269633.650 | 99.11 | | ^3B3u | 3 | 1.3246491 | 36.04554 | 290726.866 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4014371 | 10.92366 | 88105.262 | 96.93 | | ^1B2u | 2 | 1.2699917 | 34.55823 | 278730.964 | 96.87 | | ^1B2u | 3 | 1.3377878 | 36.40306 | 293610.479 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3834262 | 10.43356 | 84152.314 | 98.99 | | ^3B2u | 2 | 1.2285413 | 33.43031 | 269633.652 | 99.11 | | ^3B2u | 3 | 1.3246493 | 36.04554 | 290726.917 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8065533 | 21.94743 | 177017.978 | 98.19 | | ^1B1g | 2 | 0.8132827 | 22.13055 | 178494.909 | 97.97 | | ^1B1g | 3 | 1.5532593 | 42.26634 | 340901.010 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7814494 | 21.26432 | 171508.309 | 99.44 | | ^3B1g | 2 | 0.8067900 | 21.95387 | 177069.939 | 99.36 | | ^3B1g | 3 | 1.5532575 | 42.26629 | 340900.619 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4175453 | 11.36198 | 91640.593 | 97.75 | | ^1B1u | 2 | 0.4505828 | 12.26098 | 98891.490 | 97.48 | | ^1B1u | 3 | 1.2981177 | 35.32358 | 284903.903 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3751611 | 10.20865 | 82338.333 | 99.37 | | ^3B1u | 2 | 0.4020556 | 10.94049 | 88240.993 | 99.30 | | ^3B1u | 3 | 1.2473563 | 33.94229 | 273763.063 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4520613 | 12.30121 | 99215.979 | 97.77 | | ^1B2g | 2 | 0.5456930 | 14.84906 | 119765.778 | 97.20 | | ^1B2g | 3 | 1.3484556 | 36.69334 | 295951.797 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4277897 | 11.64075 | 93888.995 | 99.28 | | ^3B2g | 2 | 0.5368492 | 14.60841 | 117824.772 | 99.11 | | ^3B2g | 3 | 1.3280866 | 36.13907 | 291481.309 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4520612 | 12.30121 | 99215.970 | 97.77 | | ^1B3g | 2 | 0.5456930 | 14.84906 | 119765.765 | 97.20 | | ^1B3g | 3 | 1.3484552 | 36.69333 | 295951.700 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4277899 | 11.64075 | 93889.026 | 99.28 | | ^3B3g | 2 | 0.5368485 | 14.60839 | 117824.633 | 99.11 | | ^3B3g | 3 | 1.3280851 | 36.13903 | 291480.991 | 99.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4175453 | 11.36199 | 91640.597 | 97.75 | | ^1Au | 2 | 0.4225862 | 11.49916 | 92746.960 | 97.83 | | ^1Au | 3 | 1.6775963 | 45.64972 | 368189.826 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4020556 | 10.94049 | 88240.993 | 99.30 | | ^3Au | 2 | 0.4245881 | 11.55363 | 93186.311 | 99.25 | | ^3Au | 3 | 1.6777689 | 45.65441 | 368227.705 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.2000652770 2 ^1Ag -195.0546497082 3 ^1Ag -194.6760706729 1 ^3Ag -195.2662243019 2 ^3Ag -195.2318980362 3 ^3Ag -194.7523096963 1 ^1B3u -195.6119115122 2 ^1B3u -194.7433568400 3 ^1B3u -194.6755603996 1 ^3B3u -195.6299221388 2 ^3B3u -194.7848070525 3 ^3B3u -194.6886992896 1 ^1B2u -195.6119112557 2 ^1B2u -194.7433566381 3 ^1B2u -194.6755605784 1 ^3B2u -195.6299222091 2 ^3B2u -194.7848070415 3 ^3B2u -194.6886990548 1 ^1B1g -195.2067951090 2 ^1B1g -195.2000657126 3 ^1B1g -194.4600890641 1 ^3B1g -195.2318990064 2 ^3B1g -195.2065583541 3 ^3B1g -194.4600908481 1 ^1B1u -195.5958031015 2 ^1B1u -195.5627655800 3 ^1B1u -194.7152306582 1 ^3B1u -195.6381873134 2 ^3B1u -195.6112928170 3 ^3B1u -194.7659920617 1 ^1B2g -195.5612871001 2 ^1B2g -195.4676553277 3 ^1B2g -194.6648927504 1 ^3B2g -195.5855586247 2 ^3B2g -195.4764992031 3 ^3B2g -194.6852617932 1 ^1B3g -195.5612871415 2 ^1B3g -195.4676553873 3 ^1B3g -194.6648931934 1 ^3B3g -195.5855584868 2 ^3B3g -195.4764998353 3 ^3B3g -194.6852632393 1 ^1Au -195.5958030834 2 ^1Au -195.5907621214 3 ^1Au -194.3357520672 1 ^3Au -195.6112928164 2 ^3Au -195.5887602902 3 ^3Au -194.3355794773 Total SCF energy: -195.4947421374 Total RSTAR energy: -196.0133483684 Total CCSD energy: -196.0138537847 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8095042 | 22.02773 | 177665.627 | 97.94 | | ^1Ag | 2 | 0.9643252 | 26.24062 | 211644.921 | 97.06 | | ^1Ag | 3 | 1.0693359 | 29.09811 | 234692.099 | 1.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7442340 | 20.25164 | 163340.479 | 99.51 | | ^3Ag | 2 | 0.7788025 | 21.19229 | 170927.388 | 99.36 | | ^3Ag | 3 | 1.1156459 | 30.35827 | 244855.978 | 0.47 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4075791 | 11.09079 | 89453.263 | 96.93 | | ^1B3u | 2 | 1.1153984 | 30.35153 | 244801.649 | 0.03 | | ^1B3u | 3 | 1.2134442 | 33.01950 | 266320.215 | 12.94 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3890216 | 10.58582 | 85380.364 | 99.09 | | ^3B3u | 2 | 1.0644808 | 28.96600 | 233626.533 | 0.08 | | ^3B3u | 3 | 1.1109725 | 30.23110 | 243830.277 | 1.68 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4075791 | 11.09079 | 89453.263 | 96.93 | | ^1B2u | 2 | 1.1153984 | 30.35153 | 244801.649 | 0.03 | | ^1B2u | 3 | 1.2134442 | 33.01950 | 266320.215 | 12.94 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3890216 | 10.58582 | 85380.364 | 99.09 | | ^3B2u | 2 | 1.0644808 | 28.96600 | 233626.534 | 0.08 | | ^3B2u | 3 | 1.1109725 | 30.23110 | 243830.277 | 1.68 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8036204 | 21.86762 | 176374.295 | 97.59 | | ^1B1g | 2 | 0.8095043 | 22.02773 | 177665.666 | 97.11 | | ^1B1g | 3 | 1.0863676 | 29.56157 | 238430.135 | 0.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7788025 | 21.19229 | 170927.388 | 99.36 | | ^3B1g | 2 | 0.8031916 | 21.85596 | 176280.185 | 99.21 | | ^3B1g | 3 | 1.0483379 | 28.52672 | 230083.569 | 0.46 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4177782 | 11.36832 | 91691.706 | 97.44 | | ^1B1u | 2 | 0.4514013 | 12.28325 | 99071.125 | 97.22 | | ^1B1u | 3 | 1.1935627 | 32.47849 | 261956.739 | 1.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3750472 | 10.20555 | 82313.355 | 99.37 | | ^3B1u | 2 | 0.4026984 | 10.95798 | 88382.077 | 99.30 | | ^3B1u | 3 | 1.1451508 | 31.16114 | 251331.554 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4529651 | 12.32581 | 99414.347 | 97.52 | | ^1B2g | 2 | 0.5475945 | 14.90080 | 120183.101 | 96.92 | | ^1B2g | 3 | 1.1184073 | 30.43341 | 245462.019 | 0.26 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4286097 | 11.66306 | 94068.946 | 99.28 | | ^3B2g | 2 | 0.5388390 | 14.66256 | 118261.497 | 99.13 | | ^3B2g | 3 | 1.0962006 | 29.82913 | 240588.211 | 0.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4529651 | 12.32581 | 99414.347 | 97.52 | | ^1B3g | 2 | 0.5475945 | 14.90080 | 120183.101 | 96.92 | | ^1B3g | 3 | 1.1184073 | 30.43341 | 245462.019 | 0.26 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4286097 | 11.66306 | 94068.945 | 99.28 | | ^3B3g | 2 | 0.5388390 | 14.66256 | 118261.496 | 99.13 | | ^3B3g | 3 | 1.0962006 | 29.82913 | 240588.211 | 0.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4177780 | 11.36832 | 91691.675 | 97.44 | | ^1Au | 2 | 0.4229002 | 11.50770 | 92815.860 | 97.57 | | ^1Au | 3 | 1.1695636 | 31.82544 | 256689.534 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4026983 | 10.95798 | 88382.056 | 99.30 | | ^3Au | 2 | 0.4253062 | 11.57317 | 93343.912 | 99.25 | | ^3Au | 3 | 1.1244728 | 30.59846 | 246793.248 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.2043496198 2 ^1Ag -195.0495285630 3 ^1Ag -194.9445178912 1 ^3Ag -195.2696197952 2 ^3Ag -195.2350512933 3 ^3Ag -194.8982078480 1 ^1B3u -195.6062747251 2 ^1B3u -194.8984553926 3 ^1B3u -194.8004095881 1 ^3B3u -195.6248322168 2 ^3B3u -194.9493729644 3 ^3B3u -194.9028812871 1 ^1B2u -195.6062747248 2 ^1B2u -194.8984553933 3 ^1B2u -194.8004095889 1 ^3B2u -195.6248322168 2 ^3B2u -194.9493729643 3 ^3B2u -194.9028812871 1 ^1B1g -195.2102333574 2 ^1B1g -195.2043494393 3 ^1B1g -194.9274861462 1 ^3B1g -195.2350512952 2 ^3B1g -195.2106621576 3 ^3B1g -194.9655159007 1 ^1B1u -195.5960756303 2 ^1B1u -195.5624525221 3 ^1B1u -194.8202910470 1 ^3B1u -195.6388065379 2 ^3B1u -195.6111554098 3 ^3B1u -194.8687029565 1 ^1B2g -195.5608886867 2 ^1B2g -195.4662592820 3 ^1B2g -194.8954465261 1 ^3B2g -195.5852441271 2 ^3B2g -195.4750147523 3 ^3B2g -194.9176532265 1 ^1B3g -195.5608886867 2 ^1B3g -195.4662592820 3 ^1B3g -194.8954465260 1 ^3B3g -195.5852441294 2 ^3B3g -195.4750147546 3 ^3B3g -194.9176532256 1 ^1Au -195.5960757700 2 ^1Au -195.5909536051 3 ^1Au -194.8442901999 1 ^3Au -195.6111555046 2 ^3Au -195.5885476262 3 ^3Au -194.8893809985 Total SCF energy: -195.4947421374 Total RSTAR energy: -196.0138537847 Total CC3 energy: -196.0232179180 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8079224 | 21.98469 | 177318.463 | 96.54 | | ^1Ag | 2 | 0.8806834 | 23.96461 | 193287.652 | 0.85 | | ^1Ag | 3 | 0.8959750 | 24.38072 | 196643.770 | 3.38 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7459833 | 20.29924 | 163724.403 | 99.34 | | ^3Ag | 2 | 0.7791471 | 21.20167 | 171003.022 | 99.04 | | ^3Ag | 3 | 0.9002312 | 24.49654 | 197577.913 | 2.16 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4093774 | 11.13973 | 89847.962 | 96.07 | | ^1B3u | 2 | 0.9030928 | 24.57441 | 198205.962 | 0.02 | | ^1B3u | 3 | 1.0169970 | 27.67390 | 223205.037 | 0.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3915236 | 10.65390 | 85929.496 | 98.82 | | ^3B3u | 2 | 0.8699361 | 23.67216 | 190928.893 | 0.03 | | ^3B3u | 3 | 0.9101168 | 24.76554 | 199747.541 | 0.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4093774 | 11.13973 | 89847.962 | 96.07 | | ^1B2u | 2 | 0.9030928 | 24.57441 | 198205.962 | 0.02 | | ^1B2u | 3 | 1.0169970 | 27.67390 | 223205.037 | 0.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3915236 | 10.65390 | 85929.496 | 98.82 | | ^3B2u | 2 | 0.8699361 | 23.67216 | 190928.893 | 0.03 | | ^3B2u | 3 | 0.9101168 | 24.76554 | 199747.541 | 0.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8033482 | 21.86022 | 176314.540 | 96.30 | | ^1B1g | 2 | 0.8079215 | 21.98466 | 177318.279 | 94.63 | | ^1B1g | 3 | 0.8959740 | 24.38069 | 196643.569 | 1.83 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7791481 | 21.20170 | 171003.242 | 99.04 | | ^3B1g | 2 | 0.8017007 | 21.81539 | 175952.972 | 98.13 | | ^3B1g | 3 | 0.8531738 | 23.21604 | 187250.006 | 12.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4192755 | 11.40907 | 92020.326 | 96.91 | | ^1B1u | 2 | 0.4524452 | 12.31166 | 99300.233 | 96.59 | | ^1B1u | 3 | 0.9412406 | 25.61246 | 206578.432 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3777686 | 10.27961 | 82910.628 | 99.25 | | ^3B1u | 2 | 0.4049201 | 11.01844 | 88869.685 | 99.16 | | ^3B1u | 3 | 0.9227274 | 25.10869 | 202515.245 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4540164 | 12.35441 | 99645.076 | 97.00 | | ^1B2g | 2 | 0.5482202 | 14.91783 | 120320.419 | 95.91 | | ^1B2g | 3 | 0.8945543 | 24.34206 | 196331.963 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4301465 | 11.70488 | 94406.249 | 99.13 | | ^3B2g | 2 | 0.5403733 | 14.70431 | 118598.229 | 98.82 | | ^3B2g | 3 | 0.8762927 | 23.84514 | 192324.005 | 0.39 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4540164 | 12.35441 | 99645.076 | 97.00 | | ^1B3g | 2 | 0.5482202 | 14.91783 | 120320.419 | 95.91 | | ^1B3g | 3 | 0.8945543 | 24.34206 | 196331.963 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4301465 | 11.70488 | 94406.249 | 99.13 | | ^3B3g | 2 | 0.5403733 | 14.70431 | 118598.229 | 98.82 | | ^3B3g | 3 | 0.8762927 | 23.84514 | 192324.005 | 0.39 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4192718 | 11.40897 | 92019.516 | 96.91 | | ^1Au | 2 | 0.4245940 | 11.55379 | 93187.614 | 97.07 | | ^1Au | 3 | 0.9412402 | 25.61245 | 206578.342 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4049225 | 11.01850 | 88870.223 | 99.16 | | ^3Au | 2 | 0.4271875 | 11.62436 | 93756.814 | 99.09 | | ^3Au | 3 | 0.8925223 | 24.28677 | 195886.005 | 0.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.2152955488 2 ^1Ag -195.1425345650 3 ^1Ag -195.1272429663 1 ^3Ag -195.2772346399 2 ^3Ag -195.2440708114 3 ^3Ag -195.1229866973 1 ^1B3u -195.6138404753 2 ^1B3u -195.1201250994 3 ^1B3u -195.0062209298 1 ^3B3u -195.6316943246 2 ^3B3u -195.1532818625 3 ^3B3u -195.1131011464 1 ^1B2u -195.6138404753 2 ^1B2u -195.1201250994 3 ^1B2u -195.0062209294 1 ^3B2u -195.6316943246 2 ^3B2u -195.1532818625 3 ^3B2u -195.1131011463 1 ^1B1g -195.2198697571 2 ^1B1g -195.2152963840 3 ^1B1g -195.1272438818 1 ^3B1g -195.2440698094 2 ^3B1g -195.2215171815 3 ^3B1g -195.1700441089 1 ^1B1u -195.6039424601 2 ^1B1u -195.5707727632 3 ^1B1u -195.0819773167 1 ^3B1u -195.6454492994 2 ^3B1u -195.6182978362 3 ^3B1u -195.1004905598 1 ^1B2g -195.5692015426 2 ^1B2g -195.4749977475 3 ^1B2g -195.1286636643 1 ^3B2g -195.5930713944 2 ^3B2g -195.4828446196 3 ^3B2g -195.1469252652 1 ^1B3g -195.5692015426 2 ^1B3g -195.4749977475 3 ^1B3g -195.1286636643 1 ^3B3g -195.5930713944 2 ^3B3g -195.4828446196 3 ^3B3g -195.1469252652 1 ^1Au -195.6039461473 2 ^1Au -195.5986239037 3 ^1Au -195.0819777264 1 ^3Au -195.6182953845 2 ^3Au -195.5960304355 3 ^3Au -195.1306955979 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 29412.527 5788.525 Date and time (Linux) : Wed Oct 9 11:42:26 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 10 minutes 13 seconds Total wall time used in DALTON: 1 hour 36 minutes 29 seconds Date and time (Linux) : Wed Oct 9 11:42:26 2019 Host name : nazare070.cluster