************************************************************************ *************** 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 11:31:25 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.300 ******************************************************************* *********** 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 0.65000000 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 0.6500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000 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: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.495480 0.000000 1.000000 0.000000 IC 4.495480 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 112419.36 MHz ( 3.749906 cm-1) @ Nuclear repulsion energy : 62.307692307692 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 0.34 seconds Total CPU time used in HERMIT: 0.36 seconds Total wall time used in HERMIT: 0.10 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 -26.540400 -2.292514 -0.595222 Huckel EHT eigenvalues for symmetry : 2 -0.986717 Huckel EHT eigenvalues for symmetry : 3 -0.986717 Huckel EHT eigenvalues for symmetry : 5 -26.470129 -1.243635 -0.228500 Huckel EHT eigenvalues for symmetry : 6 -0.473283 Huckel EHT eigenvalues for symmetry : 7 -0.473283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:31:25 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -195.073722479 7.10D+00 -1.95D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.945412 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -196.334157983 1.89D+00 -1.26D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934584 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -196.446466453 6.55D-01 -1.12D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.954266 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -196.459323973 8.70D-02 -1.29D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948526 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -196.459900803 1.61D-02 -5.77D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949078 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -196.459915728 2.02D-03 -1.49D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948967 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -196.459915976 3.72D-04 -2.49D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948979 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -196.459915981 1.44D-05 -4.31D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948976 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -196.459915981 8.52D-07 -7.84D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -196.459915980662 8.52D-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 -26.45683235 -2.90432312 -1.13231564 0.69987813 0.77170444 1.76720597 2.53183211 3.35232666 5.25182156 6.68111105 7.52781268 8.63550743 9.69896187 13.68446702 15.30501970 22.29823204 2 B3u -1.41641023 0.67345826 2.46842760 3.57216466 6.59872789 7.33122367 8.61246826 10.04379794 3 B2u -1.41641023 0.67345826 2.46842760 3.57216466 6.59872789 7.33122367 8.61246826 10.04379794 4 B1g 1.76720597 6.68111105 8.63550743 5 B1u -26.43334789 -1.22716646 0.58124590 1.45618029 2.14465963 2.73047740 3.68054305 4.52417715 8.39816368 8.73713517 9.43285289 10.04637719 10.71887327 18.52095667 22.55816507 74.26766348 6 B2g -0.26605598 1.01244270 3.30141129 5.00118459 7.93938717 8.00980599 9.92101272 13.64055315 7 B3g -0.26605598 1.01244270 3.30141129 5.00118459 7.93938717 8.00980599 9.92101272 13.64055315 8 Au 2.73047740 8.73713517 10.04637719 E(LUMO) : 0.58124590 au (symmetry 5) - E(HOMO) : -0.26605598 au (symmetry 6) ------------------------------------------ gap : 0.84730188 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.152 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -196.459915980662 @ Nuclear repulsion: 62.307692307692 @ Electronic energy: -258.767608288355 @ Final gradient norm: 0.000000852283 Date and time (Linux) : Wed Oct 9 11:31:25 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7019 -0.0530 0.0249 -0.0545 0.0261 0.0000 -0.1433 2 F :s -0.0098 0.5739 0.3321 0.1151 0.1169 -0.0000 -0.8330 3 F :s 0.0082 -0.0115 -0.0165 0.4776 0.1301 -0.0000 0.7207 4 F :s 0.0002 -0.1469 0.1591 -1.8489 0.0200 0.0000 -0.8075 5 F :pz -0.0132 -0.5261 0.7325 0.1707 -0.1647 0.0000 0.4069 6 F :pz 0.0083 0.1572 -0.1115 0.2183 -0.4297 -0.0000 -1.0363 7 F :pz 0.0051 0.1617 -0.1462 -0.0368 1.5558 0.0000 1.0116 8 F :dxx 0.0005 -0.0060 0.0057 0.0481 -0.0028 0.0041 0.0785 9 F :dyy 0.0005 -0.0060 0.0057 0.0481 -0.0028 -0.0041 0.0785 10 F :dzz 0.0013 0.0210 -0.0180 0.0521 0.0305 -0.0000 0.0645 11 F :dxx 0.0020 -0.0141 0.0033 0.3417 0.0776 0.2873 0.6421 12 F :dyy 0.0020 -0.0141 0.0033 0.3417 0.0776 -0.2873 0.6421 13 F :dzz 0.0002 0.0013 -0.0160 0.3962 -0.0047 0.0000 -0.0848 14 F :fxxz -0.0001 -0.0018 -0.0006 -0.0122 0.0310 -0.0043 0.0376 15 F :fyyz -0.0001 -0.0018 -0.0006 -0.0122 0.0310 0.0043 0.0376 16 F :fzzz 0.0002 -0.0082 0.0044 -0.0188 0.0457 0.0000 0.1106 Orbital 8 9 10 11 12 13 1 F :s 0.5917 0.4316 0.0000 0.4271 -0.0000 0.8356 2 F :s 2.6231 1.7082 0.0000 1.4955 -0.0000 2.5325 3 F :s -0.5510 0.2846 0.0000 -1.0251 0.0000 -1.5672 4 F :s 0.3571 -1.0024 -0.0000 -0.1816 -0.0000 -0.0680 5 F :pz 1.0373 -1.6030 -0.0000 0.3951 0.0000 0.1975 6 F :pz -1.7956 3.3633 0.0000 1.3780 -0.0000 -3.7794 7 F :pz 0.1570 0.6450 0.0000 -0.8016 -0.0000 0.0745 8 F :dxx -0.0960 -0.0157 -0.1259 0.0580 0.3856 -0.1092 9 F :dyy -0.0960 -0.0157 0.1259 0.0580 -0.3856 -0.1092 10 F :dzz -0.0905 0.0253 0.0000 -0.4458 0.0000 -0.4514 11 F :dxx -0.4975 0.2667 0.1189 -0.3865 -0.1476 -0.5959 12 F :dyy -0.4975 0.2667 -0.1189 -0.3865 0.1476 -0.5959 13 F :dzz -0.8510 -0.8023 0.0000 0.2163 0.0000 0.1521 14 F :fxxz 0.1153 -0.1472 0.2741 -0.1877 0.1304 0.5946 15 F :fyyz 0.1153 -0.1472 -0.2741 -0.1877 -0.1304 0.5946 16 F :fzzz 0.1772 -0.3081 0.0000 -0.3788 0.0000 0.4855 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7383 -0.1445 -0.0520 -2.2636 -0.0000 -0.7618 0.1356 2 F :px -0.0591 -0.7079 0.7023 3.7040 0.0000 0.6915 3.0035 3 F :px -0.1570 0.7821 -0.1787 0.2207 0.0000 0.2020 -0.4175 4 F :dxz -0.0317 0.0256 0.0150 0.0350 -0.0000 -0.6009 -0.1367 5 F :dxz -0.0306 0.0232 0.7109 -0.0596 0.0000 0.3782 0.0350 6 F :fxxx -0.0005 0.0542 -0.0329 -0.2729 -0.1319 -0.0556 -0.5378 7 F :fxyy -0.0005 0.0542 -0.0329 -0.2729 0.3956 -0.0556 -0.5378 8 F :fxzz 0.0098 0.0483 -0.0384 -0.3155 -0.0000 0.1455 -0.4783 Orbital 8 1 F :px 0.8594 2 F :px -0.9529 3 F :px -0.2549 4 F :dxz -0.5632 5 F :dxz 0.4764 6 F :fxxx 0.2338 7 F :fxyy 0.2338 8 F :fxzz -0.4172 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7383 -0.1445 -0.0520 -2.2636 -0.0000 -0.7618 0.1356 2 F :py -0.0591 -0.7079 0.7023 3.7040 0.0000 0.6915 3.0035 3 F :py -0.1570 0.7821 -0.1787 0.2207 -0.0000 0.2020 -0.4175 4 F :dyz -0.0317 0.0256 0.0150 0.0350 -0.0000 -0.6009 -0.1367 5 F :dyz -0.0306 0.0232 0.7109 -0.0596 0.0000 0.3782 0.0350 6 F :fxxy -0.0005 0.0542 -0.0329 -0.2729 0.3956 -0.0556 -0.5378 7 F :fyyy -0.0005 0.0542 -0.0329 -0.2729 -0.1319 -0.0556 -0.5378 8 F :fyzz 0.0098 0.0483 -0.0384 -0.3155 -0.0000 0.1455 -0.4783 Orbital 8 1 F :py 0.8594 2 F :py -0.9529 3 F :py -0.2549 4 F :dyz -0.5632 5 F :dyz 0.4764 6 F :fxxy 0.2338 7 F :fyyy 0.2338 8 F :fyzz -0.4172 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0083 -0.2518 0.7713 2 F :dxy 0.5745 0.2379 -0.2952 3 F :fxyz -0.0086 0.5482 0.2609 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7039 0.0013 -0.0515 -0.0476 0.0730 0.0000 0.1176 2 F :s -0.0089 0.6257 -0.4215 0.0499 -0.1726 0.0000 0.8231 3 F :s 0.0056 -0.0073 0.1410 0.8267 -0.1586 -0.0000 -1.7432 4 F :s -0.0011 0.2140 -9.3365 -18.8443 7.2852 -0.0000 13.0964 5 F :pz -0.0139 0.3621 -0.0517 0.1827 0.3641 0.0000 1.1084 6 F :pz 0.0119 -0.0261 0.2170 1.4273 -0.0784 -0.0000 -0.6743 7 F :pz 0.0049 -0.0919 3.7189 4.9993 -2.4090 0.0000 -3.2452 8 F :dxx 0.0002 0.0029 0.0107 0.0764 -0.0326 0.0041 -0.1643 9 F :dyy 0.0002 0.0029 0.0107 0.0764 -0.0326 -0.0041 -0.1643 10 F :dzz 0.0021 -0.0054 0.0164 0.0434 0.0107 -0.0000 -0.0920 11 F :dxx 0.0009 0.0060 0.1779 0.7306 -0.3810 -0.5072 -1.3818 12 F :dyy 0.0009 0.0060 0.1779 0.7306 -0.3810 0.5072 -1.3818 13 F :dzz 0.0009 -0.0147 0.0145 0.4841 0.2815 0.0000 -1.4694 14 F :fxxz -0.0002 0.0001 0.0092 -0.0522 -0.0292 0.0198 0.0946 15 F :fyyz -0.0002 0.0001 0.0092 -0.0522 -0.0292 -0.0198 0.0946 16 F :fzzz -0.0009 0.0024 0.0166 -0.0233 -0.0495 0.0000 0.0667 Orbital 8 9 10 11 12 1 F :s -0.3644 -0.0827 -0.0000 -0.0848 0.0000 2 F :s -1.9698 0.1638 -0.0000 -0.3055 0.0000 3 F :s 0.5898 2.8124 -0.0000 0.5873 0.0000 4 F :s -7.9051 -5.6172 0.0000 2.1008 0.0000 5 F :pz 1.7516 0.7586 -0.0000 -1.0028 0.0000 6 F :pz -1.2315 -2.5709 0.0000 0.1475 -0.0000 7 F :pz 1.7235 0.6461 -0.0000 -0.2298 -0.0000 8 F :dxx 0.0295 0.2959 -0.3434 0.1114 -0.2525 9 F :dyy 0.0295 0.2959 0.3434 0.1114 0.2525 10 F :dzz 0.1683 0.2053 0.0000 0.0107 -0.0000 11 F :dxx 0.8945 1.0148 0.3850 -0.2289 -0.1291 12 F :dyy 0.8945 1.0148 -0.3850 -0.2289 0.1291 13 F :dzz 0.2059 1.9078 -0.0000 0.2314 0.0000 14 F :fxxz 0.1478 -0.2069 -0.2833 0.4097 0.5123 15 F :fyyz 0.1478 -0.2069 0.2833 0.4097 -0.5123 16 F :fzzz 0.0855 -0.2774 0.0000 -0.2200 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7678 0.3234 -0.9367 2.7800 -0.0000 0.0820 -1.0232 2 F :px 0.0520 0.6403 -0.6228 -6.6548 0.0000 0.6111 7.2842 3 F :px 0.3524 -2.0564 -0.9084 -0.4815 0.0000 0.7519 -0.1543 4 F :dxz 0.0093 0.0039 0.0423 0.0243 0.0000 0.1845 0.0139 5 F :dxz -0.0037 0.2351 2.1499 1.9014 -0.0000 -1.8898 -1.8698 6 F :fxxx 0.0017 -0.0457 -0.0436 0.3271 -0.1612 0.1056 -0.7657 7 F :fxyy 0.0017 -0.0457 -0.0436 0.3271 0.4835 0.1056 -0.7657 8 F :fxzz 0.0013 -0.0814 -0.2254 0.2241 -0.0000 0.8521 -0.2240 Orbital 8 1 F :px 0.5975 2 F :px 0.6209 3 F :px 0.1803 4 F :dxz -1.2607 5 F :dxz -1.3553 6 F :fxxx 0.0229 7 F :fxyy 0.0229 8 F :fxzz 0.9766 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7678 0.3234 -0.9367 2.7800 -0.0000 0.0820 -1.0232 2 F :py 0.0520 0.6403 -0.6228 -6.6548 0.0000 0.6111 7.2842 3 F :py 0.3524 -2.0564 -0.9084 -0.4815 0.0000 0.7519 -0.1543 4 F :dyz 0.0093 0.0039 0.0423 0.0243 0.0000 0.1845 0.0139 5 F :dyz -0.0037 0.2351 2.1499 1.9014 -0.0000 -1.8898 -1.8698 6 F :fxxy 0.0017 -0.0457 -0.0436 0.3271 0.4835 0.1056 -0.7657 7 F :fyyy 0.0017 -0.0457 -0.0436 0.3271 -0.1612 0.1056 -0.7657 8 F :fyzz 0.0013 -0.0814 -0.2254 0.2241 0.0000 0.8521 -0.2240 Orbital 8 1 F :py 0.5975 2 F :py 0.6209 3 F :py 0.1803 4 F :dyz -1.2607 5 F :dyz -1.3553 6 F :fxxy 0.0229 7 F :fyyy 0.0229 8 F :fyzz 0.9766 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0082 -0.6867 0.5050 2 F :dxy 1.0144 0.7700 0.2581 3 F :fxyz -0.0395 -0.5666 -1.0247 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:31:25 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4568 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4333 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -196.9332919002993094 Iter. 1: Coupled cluster CC2 energy : -196.9332521789312125 Iter. 2: Coupled cluster CC2 energy : -196.9347856811028521 Iter. 3: Coupled cluster CC2 energy : -196.9349386488997311 Iter. 4: Coupled cluster CC2 energy : -196.9349165640067270 Iter. 5: Coupled cluster CC2 energy : -196.9349153232845140 Iter. 6: Coupled cluster CC2 energy : -196.9349155722136686 Iter. 7: Coupled cluster CC2 energy : -196.9349155980906403 Iter. 8: Coupled cluster CC2 energy : -196.9349155925543755 CC2 energy converged to within 0.10D-07 is -196.934915592554 Final 2-norm of the CC vector function: 4.18420721D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4599159807 Total MP2 energy: -196.9332919003 Total CC2 energy: -196.9349155926 +--------------------------------------------+ ! 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: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 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 0.8509210822 23.1547405004 2 0.9828025273 26.7434171723 3 1.3442638438 36.5792799342 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.083994510342393 @@ 1 2 -195.952113065277217 @@ 1 3 -195.590651748716851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3270 % Double Excitation Contribution : 1.6730 % ||T1||/||T2|| : 7.6664 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 | 55 | | 0.700135 | | 7 7 | 1 1 | 62 | | -0.700132 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043217 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5575 % Double Excitation Contribution : 2.4425 % ||T1||/||T2|| : 6.3199 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 | 55 | | 0.675863 | | 7 7 | 1 1 | 62 | | 0.675863 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.046377 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.075764 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.046376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8579 % Double Excitation Contribution : 4.1421 % ||T1||/||T2|| : 4.8106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.258706 | | 1 1 | 2 2 | 15 | | 0.425113 | | 5 5 | 1 1 | 41 | | 0.822560 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 55 41 | 1526 | 0.064533 | | 7 5 7 5 | 1 1 1 1 | 62 41 | 1932 | 0.064534 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.040850 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.040849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195814 Printed all double excitations greater than 0.040704 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7866289717 21.4052631800 2 0.8208526839 22.3365377614 3 1.2500670300 34.0160542414 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.148286620840963 @@ 1 2 -196.114062908654660 @@ 1 3 -195.684848562557590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4873 % Double Excitation Contribution (+/-): 0.2590 % / 0.2537 % ||T1||/||T2|| : 13.9306 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 | 55 | | 0.695747 | | 7 7 | 1 1 | 62 | | 0.695747 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.029673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3882 % Double Excitation Contribution (+/-): 0.1779 % / 0.4339 % ||T1||/||T2|| : 12.7456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.702636 | | 7 7 | 1 1 | 62 | | 0.702636 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0582 % Double Excitation Contribution (+/-): 0.2915 % / 0.6503 % ||T1||/||T2|| : 10.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.724478 | | 1 1 | 2 2 | 15 | | 0.220478 | | 5 5 | 1 1 | 41 | | 0.616663 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022226 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022226 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | 0.023076 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | 0.023076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019409 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4644919362 12.6394685374 2 1.2835993701 34.9285156326 3 1.3172378895 35.8438663075 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.470423656390324 @@ 2 2 -195.651316222414039 @@ 2 3 -195.617677703041068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9232 % Double Excitation Contribution : 3.0768 % ||T1||/||T2|| : 5.6126 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 | 38 | | 0.982414 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.045448 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.086848 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.074419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1625 % Double Excitation Contribution : 2.8375 % ||T1||/||T2|| : 5.8517 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 | 39 | | 0.971165 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.077820 | | 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.058483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7319 % Double Excitation Contribution : 3.2681 % ||T1||/||T2|| : 5.4405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.970766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.055980 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.063483 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.059367 | | 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | 0.038034 | | 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038340 | | 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.038672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036156 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4462424100 12.1428736693 2 1.2378305742 33.6830833424 3 1.3077031726 35.5844134610 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.488673182555573 @@ 2 2 -195.697085018318319 @@ 2 3 -195.627212419999637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.3270 % / 0.6920 % ||T1||/||T2|| : 9.8560 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 | 38 | | 0.990568 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.040050 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.033101 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.036888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1704 % Double Excitation Contribution (+/-): 0.2678 % / 0.5618 % ||T1||/||T2|| : 10.9333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.375272 | | 5 6 | 2 1 | 39 | | 0.895218 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.025842 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | 0.019604 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.026121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.3020 % / 0.7579 % ||T1||/||T2|| : 9.6617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.907345 | | 5 6 | 2 1 | 39 | | 0.389138 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.031232 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.022942 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.027549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020590 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4644919362 12.6394685374 2 1.2835993701 34.9285156326 3 1.3172378895 35.8438663075 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.470423656390324 @@ 3 2 -195.651316222414039 @@ 3 3 -195.617677703041096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9232 % Double Excitation Contribution : 3.0768 % ||T1||/||T2|| : 5.6126 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 | 41 | | 0.982414 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.045448 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.074419 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.086848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1625 % Double Excitation Contribution : 2.8375 % ||T1||/||T2|| : 5.8517 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 | 42 | | 0.971165 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.058483 | | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.077820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7319 % Double Excitation Contribution : 3.2681 % ||T1||/||T2|| : 5.4405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.970766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.055980 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.059367 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.063483 | | 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | 0.038034 | | 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038672 | | 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.038340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036156 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4462424100 12.1428736693 2 1.2378305742 33.6830833424 3 1.3077031726 35.5844134610 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.488673182555573 @@ 3 2 -195.697085018318290 @@ 3 3 -195.627212419999665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.3270 % / 0.6920 % ||T1||/||T2|| : 9.8560 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 | 41 | | 0.990568 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.036888 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.040050 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.033101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1704 % Double Excitation Contribution (+/-): 0.2678 % / 0.5618 % ||T1||/||T2|| : 10.9333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.375272 | | 5 7 | 2 1 | 42 | | 0.895218 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.026121 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.025842 | | 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | -0.019604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.3020 % / 0.7579 % ||T1||/||T2|| : 9.6617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.907345 | | 5 7 | 2 1 | 42 | | 0.389138 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.022942 | | 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.027549 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.031232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020590 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 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 0.8449137027 22.9912713881 2 0.8509205275 23.1547254072 3 1.5486503669 42.1409201412 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.090001889867978 @@ 4 2 -196.083995065008594 @@ 4 3 -195.386265225632116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0446 % Double Excitation Contribution : 1.9554 % ||T1||/||T2|| : 7.0810 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 | 31 | | -0.698722 | | 7 6 | 1 1 | 24 | | 0.698722 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.038922 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.038922 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.038922 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.038922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8558 % Double Excitation Contribution : 2.1442 % ||T1||/||T2|| : 6.7556 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 | 31 | | 0.698454 | | 7 6 | 1 1 | 24 | | 0.698454 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045682 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040554 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.040554 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.045682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6139 % Double Excitation Contribution : 5.3861 % ||T1||/||T2|| : 4.1912 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 | 14 | | 0.686865 | | 3 2 | 1 1 | 7 | | 0.686865 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | 0.056958 | | 2 1 3 1 | 1 13 1 2 | 14 26 | 3855 | 0.051561 | | 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.056958 | | 7 1 6 1 | 3 13 1 1 | 26 13 | 3386 | 0.051561 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.060071 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.047554 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.047554 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.060071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194539 Printed all double excitations greater than 0.046416 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 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 0.8208522924 22.3365271075 2 0.8454571779 23.0060601001 3 1.5361881419 41.8018057485 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.114063300177492 @@ 4 2 -196.089458414682809 @@ 4 3 -195.398727450638518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3882 % Double Excitation Contribution (+/-): 0.1779 % / 0.4340 % ||T1||/||T2|| : 12.7454 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 | 31 | | 0.702636 | | 7 6 | 1 1 | 24 | | 0.702636 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018569 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.016028 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.016028 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3142 % Double Excitation Contribution (+/-): 0.1854 % / 0.5004 % ||T1||/||T2|| : 12.0337 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 | 31 | | 0.703300 | | 7 6 | 1 1 | 24 | | -0.703300 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022177 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.017023 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.017023 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.022177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.8018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3726 % Double Excitation Contribution (+/-): 0.4335 % / 1.1939 % ||T1||/||T2|| : 7.7747 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 | 14 | | 0.699181 | | 3 2 | 1 1 | 7 | | 0.699181 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | -0.028820 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | -0.026084 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | -0.028820 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | -0.026084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025514 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5002852130 13.6134531454 2 0.5335525593 14.5187036872 3 1.2588185682 34.2541957110 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.434630379558797 @@ 5 2 -196.401363033260083 @@ 5 3 -195.676097024315936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7106 % Double Excitation Contribution : 2.2894 % ||T1||/||T2|| : 6.5330 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 | 56 | | -0.698345 | | 3 7 | 1 1 | 63 | | 0.698345 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.035899 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.053904 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.035899 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.053904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4662 % Double Excitation Contribution : 2.5338 % ||T1||/||T2|| : 6.2021 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 | 56 | | 0.697134 | | 3 7 | 1 1 | 63 | | 0.697134 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.043016 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.055177 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.043016 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.055177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0490 % Double Excitation Contribution : 3.9510 % ||T1||/||T2|| : 4.9305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.954709 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.040917 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.054086 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.075992 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.075992 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | 0.047050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039754 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4577797230 12.4568199256 2 0.4848465619 13.1933460777 3 1.2142920528 33.0425675916 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.477135869570589 @@ 5 2 -196.450069030693612 @@ 5 3 -195.720623539764119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3422 % Double Excitation Contribution (+/-): 0.2221 % / 0.4357 % ||T1||/||T2|| : 12.2891 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 | 56 | | 0.701412 | | 3 7 | 1 1 | 63 | | 0.701412 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.017627 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.017450 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020729 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.017450 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020729 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.017627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2736 % Double Excitation Contribution (+/-): 0.2145 % / 0.5120 % ||T1||/||T2|| : 11.6900 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 | 56 | | 0.703491 | | 3 7 | 1 1 | 63 | | -0.703491 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020933 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021198 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.020933 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8619 % Double Excitation Contribution (+/-): 0.3948 % / 0.7433 % ||T1||/||T2|| : 9.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | -0.285410 | | 1 5 | 2 1 | 44 | | 0.226478 | | 5 1 | 1 2 | 15 | | 0.917948 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.030233 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.035075 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.030233 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.035075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021336 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 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 0.5051610670 13.7461318819 2 0.6131079022 16.6835146894 3 1.3862708434 37.7223485401 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.429754525558195 @@ 6 2 -196.321807690336868 @@ 6 3 -195.548644749108973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7034 % Double Excitation Contribution : 2.2966 % ||T1||/||T2|| : 6.5225 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 | 39 | | 0.963531 | | 1 6 | 2 1 | 40 | | 0.213204 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.063572 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.051692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197690 Printed all double excitations greater than 0.030309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1938 % Double Excitation Contribution : 2.8062 % ||T1||/||T2|| : 5.8852 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 | 39 | | -0.211847 | | 1 6 | 2 1 | 40 | | 0.960995 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.078046 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.065248 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.033524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1279 % Double Excitation Contribution : 3.8721 % ||T1||/||T2|| : 4.9825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | 0.961122 | +-----------------------------------------------------------------------------+ | 3 6 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.050190 | | 6 5 2 6 | 1 13 1 1 | 29 50 | 3410 | 0.039636 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.043875 | | 5 3 2 3 | 2 7 1 1 | 16 40 | 5848 | 0.043392 | | 6 5 1 5 | 3 1 1 1 | 3 41 | 5889 | 0.058555 | | 6 5 1 5 | 3 1 2 1 | 10 41 | 5896 | 0.054719 | | 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | -0.041630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196090 Printed all double excitations greater than 0.039355 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 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 0.4827521692 13.1363547535 2 0.6036589338 16.4263951793 3 1.3730562506 37.3627611776 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.452163423382103 @@ 6 2 -196.331256658756587 @@ 6 3 -195.561859341931068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2547 % Double Excitation Contribution (+/-): 0.2375 % / 0.5078 % ||T1||/||T2|| : 11.5400 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 | 39 | | 0.984246 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.028894 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022282 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.026062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1027 % Double Excitation Contribution (+/-): 0.2734 % / 0.6239 % ||T1||/||T2|| : 10.5093 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 | 40 | | 0.984419 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.035734 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028868 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.033026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9153 % Double Excitation Contribution (+/-): 0.2342 % / 0.8505 % ||T1||/||T2|| : 9.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | 0.949402 | +-----------------------------------------------------------------------------+ | 5 3 2 3 | 2 7 1 1 | 16 40 | (-) 5848 | -0.020878 | | 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | -0.028340 | | 6 5 1 5 | 3 1 2 1 | 10 41 | (-) 5896 | -0.026517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020829 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 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 0.5051610997 13.7461327726 2 0.6131080392 16.6835184173 3 1.3862701597 37.7223299339 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.429754492826618 @@ 7 2 -196.321807553340079 @@ 7 3 -195.548645432872377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7034 % Double Excitation Contribution : 2.2966 % ||T1||/||T2|| : 6.5225 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 | 42 | | 0.963531 | | 1 7 | 2 1 | 43 | | 0.213204 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.051691 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.063571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197690 Printed all double excitations greater than 0.030309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1939 % Double Excitation Contribution : 2.8061 % ||T1||/||T2|| : 5.8852 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 | 42 | | -0.211848 | | 1 7 | 2 1 | 43 | | 0.960995 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.033525 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.065247 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.078045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1276 % Double Excitation Contribution : 3.8724 % ||T1||/||T2|| : 4.9824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | 0.961122 | +-----------------------------------------------------------------------------+ | 3 7 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.050191 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.043878 | | 3 5 7 7 | 3 4 1 1 | 65 44 | 3032 | 0.039635 | | 8 3 2 3 | 2 7 1 1 | 16 40 | 7846 | 0.043392 | | 7 5 1 5 | 3 1 1 1 | 3 41 | 7887 | 0.054718 | | 7 5 1 5 | 3 1 2 1 | 10 41 | 7894 | 0.058554 | | 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | -0.041650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039357 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4827520927 13.1363526732 2 0.6036590395 16.4263980567 3 1.3730549071 37.3627246185 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.452163499833915 @@ 7 2 -196.331256553016033 @@ 7 3 -195.561860685451734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2547 % Double Excitation Contribution (+/-): 0.2375 % / 0.5078 % ||T1||/||T2|| : 11.5400 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 | 42 | | 0.984246 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022282 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.026062 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.028894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1027 % Double Excitation Contribution (+/-): 0.2734 % / 0.6239 % ||T1||/||T2|| : 10.5094 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 | 43 | | 0.984419 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028868 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.033026 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.035733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9152 % Double Excitation Contribution (+/-): 0.2342 % / 0.8507 % ||T1||/||T2|| : 9.5489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | -0.949400 | +-----------------------------------------------------------------------------+ | 8 3 2 3 | 2 7 1 1 | 16 40 | (-) 7846 | 0.020878 | | 7 5 1 5 | 3 1 1 1 | 3 41 | (-) 7887 | 0.026520 | | 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | 0.028342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020831 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 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 0.5002854208 13.6134587998 2 0.5050250164 13.7424297569 3 1.8129337329 49.3324363525 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.434630171761626 @@ 8 2 -196.429890576154719 @@ 8 3 -195.121981859678044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7106 % Double Excitation Contribution : 2.2894 % ||T1||/||T2|| : 6.5329 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 | 31 | | 0.698340 | | 3 6 | 1 1 | 24 | | 0.698350 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.046726 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043084 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.043084 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7762 % Double Excitation Contribution : 2.2238 % ||T1||/||T2|| : 6.6309 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 | 31 | | -0.698501 | | 3 6 | 1 1 | 24 | | 0.698506 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.046764 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.040640 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.040640 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.046764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0687 % Double Excitation Contribution : 99.9313 % ||T1||/||T2|| : 0.0262 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 | 32 | | 0.017101 | | 2 7 | 3 1 | 33 | | -0.006265 | | 3 6 | 2 1 | 25 | | 0.017104 | | 3 6 | 3 1 | 26 | | -0.006265 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.706851 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.706867 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005242 Printed all double excitations greater than 0.199931 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 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 0.4848465619 13.1933460777 2 0.5071273356 13.7996367736 3 1.8129233366 49.3321534544 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.450069030693953 @@ 8 2 -196.427788256907974 @@ 8 3 -195.121992255993007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2736 % Double Excitation Contribution (+/-): 0.2145 % / 0.5120 % ||T1||/||T2|| : 11.6900 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 | 31 | | 0.703491 | | 3 6 | 1 1 | 24 | | 0.703491 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021979 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.020153 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.020153 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.021979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2218 % Double Excitation Contribution (+/-): 0.2273 % / 0.5509 % ||T1||/||T2|| : 11.2914 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 | 31 | | 0.703666 | | 3 6 | 1 1 | 24 | | -0.703666 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022344 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021743 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021743 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2757 % Double Excitation Contribution (+/-): 4.6139 % / 95.1103 % ||T1||/||T2|| : 0.0526 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 | 32 | | 0.033968 | | 2 7 | 3 1 | 33 | | -0.012737 | | 3 6 | 2 1 | 25 | | -0.033968 | | 3 6 | 3 1 | 26 | | 0.012737 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.214788 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.689598 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.689598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.010502 Printed all double excitations greater than 0.199724 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -196.9349155925543755 Iter. 1: Coupled cluster CCSD energy : -196.9327033460361633 Iter. 2: Coupled cluster CCSD energy : -196.9367737203720026 Iter. 3: Coupled cluster CCSD energy : -196.9370909696463343 Iter. 4: Coupled cluster CCSD energy : -196.9370658454352565 Iter. 5: Coupled cluster CCSD energy : -196.9370727678781918 Iter. 6: Coupled cluster CCSD energy : -196.9370723211509926 Iter. 7: Coupled cluster CCSD energy : -196.9370721601181344 Iter. 8: Coupled cluster CCSD energy : -196.9370721008459100 Iter. 9: Coupled cluster CCSD energy : -196.9370720942202126 CCSD energy converged to within 0.10D-07 is -196.937072094220 Final 2-norm of the CC vector function: 2.00338445D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4599159807 Total RSTAR energy: -196.9349155926 Total CCSD energy: -196.9370720942 +--------------------------------------------+ ! 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: 12175 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 0.8485812095 23.0910693238 2 0.9895619802 26.9273512425 3 1.2363204241 33.6419900672 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.088490884766657 @@ 1 2 -195.947510114030251 @@ 1 3 -195.700751670106200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9788 % Double Excitation Contribution : 2.0212 % ||T1||/||T2|| : 6.9625 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 | 55 | | 0.698717 | | 7 7 | 1 1 | 62 | | -0.698717 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.049272 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4838 % Double Excitation Contribution : 2.5162 % ||T1||/||T2|| : 6.2244 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 | 55 | | 0.672278 | | 7 7 | 1 1 | 62 | | 0.672278 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.047716 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.066915 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4847 % Double Excitation Contribution : 99.5153 % ||T1||/||T2|| : 0.0698 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 | 27 | | 0.045948 | | 3 3 | 1 1 | 34 | | -0.045954 | | 6 6 | 1 1 | 55 | | 0.017282 | | 7 7 | 1 1 | 62 | | -0.017285 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.380158 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.380209 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.506128 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.506166 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.222130 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.222141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.013924 Printed all double excitations greater than 0.199515 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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 0.7847693368 21.3546599398 2 0.8193715319 22.2962335652 3 1.2483288822 33.9687568333 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.152302757420784 @@ 1 2 -196.117700562322767 @@ 1 3 -195.688743212045068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.2659 % / 0.2542 % ||T1||/||T2|| : 13.8297 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 | 55 | | 0.695427 | | 7 7 | 1 1 | 62 | | 0.695427 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.030403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.1497 % / 0.5023 % ||T1||/||T2|| : 12.3435 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 | 55 | | -0.702288 | | 7 7 | 1 1 | 62 | | 0.702288 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.037245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8752 % Double Excitation Contribution (+/-): 0.3389 % / 0.7859 % ||T1||/||T2|| : 9.3759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.715025 | | 1 1 | 2 2 | 15 | | 0.227435 | | 5 5 | 1 1 | 41 | | 0.622065 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022467 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022467 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | 0.024325 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | 0.024325 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.027847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021211 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.4710686045 12.8184287874 2 1.2652460991 34.4290977237 3 1.2818098347 34.8798198958 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.466003489680730 @@ 2 2 -195.671825995084561 @@ 2 3 -195.655262259532009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9584 % Double Excitation Contribution : 3.0416 % ||T1||/||T2|| : 5.6461 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 | 38 | | 0.982271 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048261 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.088049 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.067711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5950 % Double Excitation Contribution : 97.4050 % ||T1||/||T2|| : 0.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.046035 | | 5 6 | 2 1 | 39 | | -0.151913 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.329999 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.405561 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.794136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.032218 Printed all double excitations greater than 0.197388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3438 % Double Excitation Contribution : 7.6562 % ||T1||/||T2|| : 3.4729 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 | 39 | | 0.945809 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.074392 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.152877 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.153129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192191 Printed all double excitations greater than 0.055340 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.4522976999 12.3076464884 2 1.2159769604 33.0884162593 3 1.2371210225 33.6637754561 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.484774394351263 @@ 2 2 -195.721095133841146 @@ 2 3 -195.699951071769931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0855 % Double Excitation Contribution (+/-): 0.2442 % / 0.6703 % ||T1||/||T2|| : 10.4089 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 | 38 | | 0.990633 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.039962 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.027836 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.034630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5960 % Double Excitation Contribution (+/-): 45.4442 % / 53.9598 % ||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 | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.061618 | | 2 1 | 1 2 | 8 | | 0.037615 | | 5 6 | 2 1 | 39 | | 0.022969 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.547313 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.655057 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.249844 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.375488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.015440 Printed all double excitations greater than 0.199403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1836 % Double Excitation Contribution (+/-): 1.2485 % / 1.5679 % ||T1||/||T2|| : 5.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.368011 | | 5 6 | 2 1 | 39 | | 0.880828 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.055973 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.098272 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.072288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033564 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.4710686045 12.8184287874 2 1.2652460991 34.4290977237 3 1.2818098347 34.8798198958 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.466003489680730 @@ 3 2 -195.671825995084561 @@ 3 3 -195.655262259531980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9584 % Double Excitation Contribution : 3.0416 % ||T1||/||T2|| : 5.6461 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 | 41 | | 0.982271 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048261 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.067711 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.088049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5950 % Double Excitation Contribution : 97.4050 % ||T1||/||T2|| : 0.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.046035 | | 5 7 | 2 1 | 42 | | -0.151913 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.405561 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.329999 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.794136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.032218 Printed all double excitations greater than 0.197388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3438 % Double Excitation Contribution : 7.6562 % ||T1||/||T2|| : 3.4729 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 | 42 | | 0.945809 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.074392 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.153129 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.152877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192191 Printed all double excitations greater than 0.055340 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.4522976999 12.3076464884 2 1.2159769604 33.0884162593 3 1.2371210225 33.6637754561 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.484774394351263 @@ 3 2 -195.721095133841146 @@ 3 3 -195.699951071769902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0855 % Double Excitation Contribution (+/-): 0.2442 % / 0.6703 % ||T1||/||T2|| : 10.4089 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 | 41 | | 0.990633 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.034630 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.039962 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.027836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5960 % Double Excitation Contribution (+/-): 45.4442 % / 53.9598 % ||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 | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.061618 | | 3 1 | 1 2 | 8 | | 0.037615 | | 5 7 | 2 1 | 42 | | 0.022969 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.249844 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.547313 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.655057 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.375488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.015440 Printed all double excitations greater than 0.199403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1836 % Double Excitation Contribution (+/-): 1.2485 % / 1.5679 % ||T1||/||T2|| : 5.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.368011 | | 5 7 | 2 1 | 42 | | 0.880828 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.072288 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.055973 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.098272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033564 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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 0.8432106007 22.9449276244 2 0.8485815249 23.0910779076 3 1.2363210686 33.6420076057 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.093861493561263 @@ 4 2 -196.088490569319390 @@ 4 3 -195.700751025576523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6501 % Double Excitation Contribution : 2.3499 % ||T1||/||T2|| : 6.4463 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 | 31 | | -0.697120 | | 7 6 | 1 1 | 24 | | 0.697120 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.043670 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.043670 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.043670 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3235 % Double Excitation Contribution : 2.6765 % ||T1||/||T2|| : 6.0301 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 | 31 | | 0.696377 | | 7 6 | 1 1 | 24 | | 0.696377 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.053507 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.044711 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.044711 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.053507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2545 % Double Excitation Contribution : 99.7455 % ||T1||/||T2|| : 0.0505 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 | 14 | | 0.033301 | | 3 2 | 1 1 | 7 | | 0.033301 | | 6 7 | 1 1 | 31 | | 0.012519 | | 7 6 | 1 1 | 24 | | 0.012519 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.733244 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.436249 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.436249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.010090 Printed all double excitations greater than 0.199745 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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 0.8193720263 22.2962470179 2 0.8432605197 22.9462859915 3 1.1963804439 32.5551679212 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.117700067944298 @@ 4 2 -196.093811574487489 @@ 4 3 -195.740691650284560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.1497 % / 0.5024 % ||T1||/||T2|| : 12.3431 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 | 31 | | 0.702289 | | 7 6 | 1 1 | 24 | | 0.702289 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.021044 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.016202 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.016202 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2413 % Double Excitation Contribution (+/-): 0.1536 % / 0.6052 % ||T1||/||T2|| : 11.4367 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 | 31 | | 0.702846 | | 7 6 | 1 1 | 24 | | -0.702846 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.025982 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.025982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1163 % Double Excitation Contribution (+/-): 0.2591 % / 99.6246 % ||T1||/||T2|| : 0.0341 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 | 14 | | 0.014619 | | 3 2 | 1 1 | 7 | | -0.014619 | | 6 7 | 1 1 | 31 | | 0.018767 | | 7 6 | 1 1 | 24 | | -0.018767 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.757973 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.428251 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.428251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.006822 Printed all double excitations greater than 0.199884 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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 0.5008119768 13.6277871188 2 0.5348788308 14.5547933703 3 1.2647289053 34.4150241634 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.436260117376435 @@ 5 2 -196.402193263435464 @@ 5 3 -195.672343188924430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4238 % Double Excitation Contribution : 2.5762 % ||T1||/||T2|| : 6.1495 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 | 56 | | -0.697262 | | 3 7 | 1 1 | 63 | | 0.697262 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.033429 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.032559 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.062785 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.032559 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.033429 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.062785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2271 % Double Excitation Contribution : 2.7729 % ||T1||/||T2|| : 5.9214 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 | 56 | | 0.696222 | | 3 7 | 1 1 | 63 | | 0.696222 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.042358 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.061942 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.042358 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.061942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3919 % Double Excitation Contribution : 9.6081 % ||T1||/||T2|| : 3.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 44 | | 0.193325 | | 5 1 | 1 2 | 15 | | 0.918093 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.068411 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.068411 | | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.164471 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.164471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061994 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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 0.4579451937 12.4613226126 2 0.4857692183 13.2184528376 3 1.2179803635 33.1429316310 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.479126900529735 @@ 5 2 -196.451302875881055 @@ 5 3 -195.719091730734277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3489 % Double Excitation Contribution (+/-): 0.1923 % / 0.4588 % ||T1||/||T2|| : 12.3526 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 | 56 | | 0.701300 | | 3 7 | 1 1 | 63 | | 0.701300 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.017286 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016954 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022515 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016954 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022515 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.017286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2774 % Double Excitation Contribution (+/-): 0.1674 % / 0.5553 % ||T1||/||T2|| : 11.7210 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 | 56 | | 0.703434 | | 3 7 | 1 1 | 63 | | -0.703434 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022517 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022663 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022517 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7434 % Double Excitation Contribution (+/-): 0.3106 % / 0.9460 % ||T1||/||T2|| : 8.8646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | -0.300874 | | 1 5 | 2 1 | 44 | | 0.242262 | | 5 1 | 1 2 | 15 | | 0.907500 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.025896 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.033058 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.025896 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.033058 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.027253 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.027253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022419 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.5063306348 13.7779574415 2 0.6153639471 16.7449047929 3 1.2745833323 34.6831767635 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.430741459396927 @@ 6 2 -196.321708147141265 @@ 6 3 -195.662488761894167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4637 % Double Excitation Contribution : 2.5363 % ||T1||/||T2|| : 6.1990 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 | 39 | | 0.961623 | | 1 6 | 2 1 | 40 | | 0.215672 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.033373 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.070543 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.050543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9669 % Double Excitation Contribution : 3.0331 % ||T1||/||T2|| : 5.6542 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 | 39 | | -0.214557 | | 1 6 | 2 1 | 40 | | 0.958958 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.083721 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.062114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196944 Printed all double excitations greater than 0.034832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6004 % Double Excitation Contribution : 98.3996 % ||T1||/||T2|| : 0.1275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | -0.103549 | | 5 2 | 1 1 | 15 | | -0.067422 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.712598 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.616361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.025302 Printed all double excitations greater than 0.198393 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.4839579097 13.1691646229 2 0.6059150879 16.4877882554 3 1.2534521340 34.1081676065 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.453114184498702 @@ 6 2 -196.331157006321007 @@ 6 3 -195.683619960242140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2545 % Double Excitation Contribution (+/-): 0.1965 % / 0.5490 % ||T1||/||T2|| : 11.5385 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 | 39 | | 0.983985 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.032133 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.019800 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.026478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1280 % Double Excitation Contribution (+/-): 0.2145 % / 0.6575 % ||T1||/||T2|| : 10.6618 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 | 40 | | 0.984102 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.037068 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.024455 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7016 % Double Excitation Contribution (+/-): 10.4841 % / 87.8143 % ||T1||/||T2|| : 0.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | -0.116624 | | 5 2 | 1 1 | 15 | | 0.054658 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.486135 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.314028 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.735287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.026089 Printed all double excitations greater than 0.198291 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.5063306349 13.7779574434 2 0.6153639470 16.7449047896 3 1.2745833323 34.6831767620 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.430741459323485 @@ 7 2 -196.321708147263706 @@ 7 3 -195.662488761948964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4637 % Double Excitation Contribution : 2.5363 % ||T1||/||T2|| : 6.1990 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 | 42 | | 0.961623 | | 1 7 | 2 1 | 43 | | 0.215672 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.050543 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.033373 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.070543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9669 % Double Excitation Contribution : 3.0331 % ||T1||/||T2|| : 5.6542 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 | 42 | | -0.214557 | | 1 7 | 2 1 | 43 | | 0.958958 | +-----------------------------------------------------------------------------+ | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.062114 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.083721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196944 Printed all double excitations greater than 0.034832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6004 % Double Excitation Contribution : 98.3996 % ||T1||/||T2|| : 0.1275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | -0.103549 | | 5 3 | 1 1 | 18 | | -0.067422 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.712586 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.616373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.025302 Printed all double excitations greater than 0.198393 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.4839579095 13.1691646179 2 0.6059150880 16.4877882569 3 1.2534521337 34.1081675981 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.453114184681795 @@ 7 2 -196.331157006267176 @@ 7 3 -195.683619960550800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2545 % Double Excitation Contribution (+/-): 0.1965 % / 0.5490 % ||T1||/||T2|| : 11.5385 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 | 42 | | 0.983985 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.019800 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.026478 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.032133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1280 % Double Excitation Contribution (+/-): 0.2145 % / 0.6575 % ||T1||/||T2|| : 10.6618 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 | 43 | | 0.984102 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.024455 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.032385 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.037068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7016 % Double Excitation Contribution (+/-): 10.4841 % / 87.8143 % ||T1||/||T2|| : 0.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | 0.116624 | | 5 3 | 1 1 | 18 | | -0.054658 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.486128 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.314028 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.735294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.026089 Printed all double excitations greater than 0.198291 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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 0.5008118944 13.6277848763 2 0.5056548590 13.7595686465 3 1.2999681566 35.3739329698 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.436260199787625 @@ 8 2 -196.431417235197671 @@ 8 3 -195.637103937627074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4238 % Double Excitation Contribution : 2.5762 % ||T1||/||T2|| : 6.1495 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 | 31 | | 0.697262 | | 3 6 | 1 1 | 24 | | 0.697262 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052333 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043881 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.043881 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5436 % Double Excitation Contribution : 2.4564 % ||T1||/||T2|| : 6.3016 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 | 31 | | -0.697608 | | 3 6 | 1 1 | 24 | | 0.697608 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052205 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.041000 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.041000 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.052205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0083 % Double Excitation Contribution : 99.9917 % ||T1||/||T2|| : 0.0091 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 | 32 | | 0.005389 | | 2 7 | 3 1 | 33 | | -0.002970 | | 3 6 | 2 1 | 25 | | 0.005389 | | 3 6 | 3 1 | 26 | | -0.002970 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.646747 | | 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | 0.227106 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.646760 | | 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | 0.227097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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 0.4857692183 13.2184528376 2 0.5080740475 13.8253981131 3 1.2550428068 34.1514520145 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.451302875881055 @@ 8 2 -196.428998046739167 @@ 8 3 -195.682029287466037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2774 % Double Excitation Contribution (+/-): 0.1674 % / 0.5553 % ||T1||/||T2|| : 11.7210 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 | 31 | | 0.703434 | | 3 6 | 1 1 | 24 | | 0.703434 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024117 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021063 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021063 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.024117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2237 % Double Excitation Contribution (+/-): 0.1792 % / 0.5972 % ||T1||/||T2|| : 11.3053 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 | 31 | | 0.703609 | | 3 6 | 1 1 | 24 | | -0.703609 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.024101 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.022279 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022279 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.024101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0332 % Double Excitation Contribution (+/-): 2.7302 % / 97.2366 % ||T1||/||T2|| : 0.0182 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 | 32 | | 0.010711 | | 2 7 | 3 1 | 33 | | -0.006154 | | 3 6 | 2 1 | 25 | | -0.010711 | | 3 6 | 3 1 | 26 | | 0.006154 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.638843 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.221302 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.638843 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.221302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.003645 Printed all double excitations greater than 0.199967 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -196.9370720942202126 Iter. 1: Coupled cluster CC3 energy : -196.9462910191676883 Iter. 2: Coupled cluster CC3 energy : -196.9460904784426418 Iter. 3: Coupled cluster CC3 energy : -196.9461879472308681 Iter. 4: Coupled cluster CC3 energy : -196.9462096912079687 Iter. 5: Coupled cluster CC3 energy : -196.9462051814786037 Iter. 6: Coupled cluster CC3 energy : -196.9462052522661395 Iter. 7: Coupled cluster CC3 energy : -196.9462053063958251 Iter. 8: Coupled cluster CC3 energy : -196.9462052904887628 Iter. 9: Coupled cluster CC3 energy : -196.9462052911516707 CC3 energy converged to within 0.10D-07 is -196.946205291152 Final 2-norm of the CC vector function: 5.84501828D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4599159807 Total RSTAR energy: -196.9370720942 Total CC3 energy: -196.9462052912 +--------------------------------------------+ ! 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: 12175 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= 1.236320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8494241150 23.1140059503 2 0.9882810891 26.8924964232 3 1.0278406038 27.9689655764 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.096781176158999 @@ 1 2 -195.957924202043927 @@ 1 3 -195.918364687359826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5202 % Double Excitation Contribution : 2.4798 % ||T1||/||T2|| : 6.2710 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 | 55 | | 0.697055 | | 7 7 | 1 1 | 62 | | -0.697055 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055067 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.055067 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.034758 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.034758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3071 % Double Excitation Contribution : 3.6929 % ||T1||/||T2|| : 5.1067 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 | 55 | | 0.669054 | | 7 7 | 1 1 | 62 | | 0.669054 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054441 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.079713 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054441 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.043549 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.043549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3712 % Double Excitation Contribution : 99.6288 % ||T1||/||T2|| : 0.0610 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 | 27 | | 0.022701 | | 3 3 | 1 1 | 34 | | -0.022701 | | 6 6 | 1 1 | 55 | | 0.036454 | | 7 7 | 1 1 | 62 | | -0.036455 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.354804 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.354805 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.528433 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.528433 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.234622 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.234621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.012186 Printed all double excitations greater than 0.199628 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.027841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849323 23.111244 2 0.988047 26.886115 3 1.038846 28.268429 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.038846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849327 23.111368 2 0.988057 26.886404 3 1.038302 28.253640 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.038302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849327 23.111353 2 0.988056 26.886374 3 1.038328 28.254349 Converged root to diff. -0.000026 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.907877050100979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5517 % Double Excitation Contribution : 2.4483 % ||T1||/||T2|| : 6.3123 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 | 55 | | 0.697169 | | 7 7 | 1 1 | 62 | | -0.697169 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054772 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054772 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.033682 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.033682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4917 % Double Excitation Contribution : 3.5083 % ||T1||/||T2|| : 5.2444 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 | 55 | | 0.669751 | | 7 7 | 1 1 | 62 | | 0.669751 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054241 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.079023 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054241 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.038654 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.038654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.196460 Printed all double excitations greater than 0.037461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3427 % Double Excitation Contribution : 99.6573 % ||T1||/||T2|| : 0.0586 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 | 27 | | 0.023349 | | 3 3 | 1 1 | 34 | | -0.023349 | | 6 6 | 1 1 | 55 | | 0.034009 | | 7 7 | 1 1 | 62 | | -0.034009 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.355726 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.355726 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.527513 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.527513 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.234054 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.234054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.011707 Printed all double excitations greater than 0.199657 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= 0.988056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849306 23.110779 2 0.988005 26.884989 Converged root to diff. 0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.958200079374308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5585 % Double Excitation Contribution : 2.4415 % ||T1||/||T2|| : 6.3213 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 | 55 | | 0.697193 | | 7 7 | 1 1 | 62 | | -0.697193 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054693 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054693 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.033479 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.033479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197543 Printed all double excitations greater than 0.031250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5241 % Double Excitation Contribution : 3.4759 % ||T1||/||T2|| : 5.2696 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 | 55 | | 0.669875 | | 7 7 | 1 1 | 62 | | 0.669875 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054176 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.078851 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054176 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.037785 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.037785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196493 Printed all double excitations greater than 0.037288 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.849306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849245 23.109135 Converged root to diff. 0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.096960181683755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5768 % Double Excitation Contribution : 2.4232 % ||T1||/||T2|| : 6.3456 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 | 55 | | 0.697259 | | 7 7 | 1 1 | 62 | | -0.697259 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054521 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054521 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.032859 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.032859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197562 Printed all double excitations greater than 0.031133 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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= 1.248329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7878271016 21.4378659526 2 0.8213324976 22.3495941557 3 1.0597107754 28.8361970619 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.158378189553815 @@ 1 2 -196.124872793575037 @@ 1 3 -195.886494515711121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3722 % Double Excitation Contribution (+/-): 0.3436 % / 0.2842 % ||T1||/||T2|| : 12.5811 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 | 55 | | 0.695207 | | 7 7 | 1 1 | 62 | | 0.695207 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.035410 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.016849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1921 % Double Excitation Contribution (+/-): 0.1746 % / 0.6333 % ||T1||/||T2|| : 11.0804 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 | 55 | | -0.701731 | | 7 7 | 1 1 | 62 | | 0.701731 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042840 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.024143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8545 % Double Excitation Contribution (+/-): 98.9034 % / 0.2420 % ||T1||/||T2|| : 0.0928 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 | 27 | | -0.040378 | | 3 3 | 1 1 | 34 | | -0.040378 | | 6 6 | 1 1 | 55 | | -0.050801 | | 7 7 | 1 1 | 62 | | -0.050801 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.988071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.018488 Printed all double excitations greater than 0.199144 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.059711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787598 21.431622 2 0.821165 22.345033 3 1.071619 29.160248 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.071619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787618 21.432167 2 0.821184 22.345556 3 1.070914 29.141046 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.070914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787616 21.432134 2 0.821183 22.345525 3 1.070956 29.142184 Converged root to diff. -0.000042 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.875249690046189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3787 % Double Excitation Contribution (+/-): 0.3383 % / 0.2830 % ||T1||/||T2|| : 12.6471 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 | 55 | | 0.695221 | | 7 7 | 1 1 | 62 | | 0.695221 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.035124 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.016216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2021 % Double Excitation Contribution (+/-): 0.1735 % / 0.6244 % ||T1||/||T2|| : 11.1505 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 | 55 | | -0.701766 | | 7 7 | 1 1 | 62 | | 0.701766 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042535 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.023274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8329 % Double Excitation Contribution (+/-): 98.9192 % / 0.2479 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.042139 | | 3 3 | 1 1 | 34 | | -0.042139 | | 6 6 | 1 1 | 55 | | -0.048142 | | 7 7 | 1 1 | 62 | | -0.048142 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.987951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.018253 Printed all double excitations greater than 0.199165 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= 0.821183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787354 21.424991 2 0.820982 22.340053 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= 0.820982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787354 21.424983 2 0.820982 22.340046 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.125223694898210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3859 % Double Excitation Contribution (+/-): 0.3324 % / 0.2817 % ||T1||/||T2|| : 12.7220 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 | 55 | | 0.695232 | | 7 7 | 1 1 | 62 | | 0.695232 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2128 % Double Excitation Contribution (+/-): 0.1722 % / 0.6150 % ||T1||/||T2|| : 11.2266 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 | 55 | | -0.701803 | | 7 7 | 1 1 | 62 | | 0.701803 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042192 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.022426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017745 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.787354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787322 21.424134 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.158882811708025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3867 % Double Excitation Contribution (+/-): 0.3318 % / 0.2815 % ||T1||/||T2|| : 12.7296 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 | 55 | | 0.695236 | | 7 7 | 1 1 | 62 | | 0.695236 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015663 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.281810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4752092145 12.9311005155 2 1.0321786117 28.0870087751 3 1.1606243379 31.5821947823 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.470996076665557 @@ 2 2 -195.914026679494015 @@ 2 3 -195.785580953241094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8807 % Double Excitation Contribution : 4.1193 % ||T1||/||T2|| : 4.8245 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 | 38 | | 0.976682 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055769 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.107917 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.086642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0588 % Double Excitation Contribution : 99.9412 % ||T1||/||T2|| : 0.0243 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 | 15 | | 0.022014 | | 1 2 | 2 1 | 16 | | 0.006627 | | 2 1 | 1 2 | 8 | | 0.006570 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.200201 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.530678 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.786929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.004850 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0714 % Double Excitation Contribution : 96.9286 % ||T1||/||T2|| : 0.1780 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 | 15 | | -0.069109 | | 2 1 | 1 2 | 8 | | 0.042723 | | 5 6 | 2 1 | 39 | | -0.153257 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.632024 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.405207 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.284400 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.348786 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.337631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.035051 Printed all double excitations greater than 0.196905 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= 1.160624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474840 12.921064 2 1.040049 28.301178 3 1.167382 31.766080 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= 1.167382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474859 12.921566 2 1.039631 28.289794 3 1.167025 31.756375 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= 1.167025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474858 12.921532 2 1.039653 28.290392 3 1.167044 31.756887 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.779161121959646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9296 % Double Excitation Contribution : 4.0704 % ||T1||/||T2|| : 4.8546 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 | 38 | | 0.976935 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055479 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.107030 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.085735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0591 % Double Excitation Contribution : 99.9409 % ||T1||/||T2|| : 0.0243 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 | 15 | | 0.022002 | | 1 2 | 2 1 | 16 | | 0.006733 | | 2 1 | 1 2 | 8 | | 0.006857 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.204503 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.526751 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.788029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.004862 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3889 % Double Excitation Contribution : 96.6111 % ||T1||/||T2|| : 0.1873 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 | 15 | | -0.071293 | | 2 1 | 1 2 | 8 | | 0.044791 | | 5 6 | 2 1 | 39 | | -0.161639 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.636931 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.408313 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.280135 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.346226 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.327770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.036818 Printed all double excitations greater than 0.196582 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.039653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474511 12.912102 2 1.047274 28.497780 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.047274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474530 12.912615 2 1.046845 28.486094 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474528 12.912577 2 1.046869 28.486749 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.899336490528981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9758 % Double Excitation Contribution : 4.0242 % ||T1||/||T2|| : 4.8836 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 | 38 | | 0.977174 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055198 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.106187 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.084884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0594 % Double Excitation Contribution : 99.9406 % ||T1||/||T2|| : 0.0244 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 | 15 | | 0.021979 | | 1 2 | 2 1 | 16 | | 0.006839 | | 2 1 | 1 2 | 8 | | 0.007152 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.208722 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.522880 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.789095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.004874 Printed all double excitations greater than 0.199941 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473352 12.880576 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473350 12.880505 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -196.472855419578735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1463 % Double Excitation Contribution : 3.8537 % ||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 | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.978058 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.054119 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.103060 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196108 Printed all double excitations greater than 0.039262 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.237121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4570966363 12.4382321926 2 1.0030616588 27.2946961829 3 1.0446204252 28.4255677442 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.489108654809314 @@ 2 2 -195.943143632388427 @@ 2 3 -195.901584865932108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7461 % Double Excitation Contribution (+/-): 0.3397 % / 0.9142 % ||T1||/||T2|| : 8.8741 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 | 38 | | 0.988804 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.049507 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.036474 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.043903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0439 % Double Excitation Contribution (+/-): 71.2849 % / 28.6712 % ||T1||/||T2|| : 0.0209 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 | 15 | | 0.013120 | | 2 1 | 1 2 | 8 | | 0.011370 | | 5 6 | 1 1 | 38 | | -0.004616 | | 5 6 | 2 1 | 39 | | -0.009644 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.379858 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.824958 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.203370 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.276273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.004189 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3025 % Double Excitation Contribution (+/-): 28.0169 % / 70.6806 % ||T1||/||T2|| : 0.1149 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 | 15 | | -0.099640 | | 5 6 | 2 1 | 39 | | -0.049081 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.598751 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.516029 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.278634 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.466715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.022825 Printed all double excitations greater than 0.198693 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.044620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456509 12.422253 2 1.013837 27.587909 3 1.055349 28.717511 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456539 12.423050 2 1.013272 27.572544 3 1.054785 28.702168 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.054785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456536 12.422973 2 1.013302 27.573354 3 1.054815 28.702967 Converged root to diff. -0.000029 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.891390616548506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7699 % Double Excitation Contribution (+/-): 0.3328 % / 0.8973 % ||T1||/||T2|| : 8.9607 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 | 38 | | 0.988930 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.048849 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.035816 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.043248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0492 % Double Excitation Contribution (+/-): 69.6773 % / 30.2736 % ||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 | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.014855 | | 2 1 | 1 2 | 8 | | 0.011881 | | 5 6 | 2 1 | 39 | | -0.009315 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.391221 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.815320 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.207705 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.284196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.004434 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3748 % Double Excitation Contribution (+/-): 29.5798 % / 69.0454 % ||T1||/||T2|| : 0.1181 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 | 15 | | -0.101731 | | 5 6 | 2 1 | 39 | | -0.051897 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.594186 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.530062 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.272090 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.461339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.023450 Printed all double excitations greater than 0.198620 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456423 12.419894 2 1.015463 27.632157 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.015463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456433 12.420181 2 1.015352 27.629134 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.015352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456433 12.420166 2 1.015358 27.629290 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.930847551669444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7748 % Double Excitation Contribution (+/-): 0.3313 % / 0.8939 % ||T1||/||T2|| : 8.9787 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 | 38 | | 0.988957 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.048718 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.035687 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.043118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0503 % Double Excitation Contribution (+/-): 69.3469 % / 30.6028 % ||T1||/||T2|| : 0.0224 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 | 15 | | 0.015226 | | 2 1 | 1 2 | 8 | | 0.011987 | | 5 6 | 2 1 | 39 | | -0.009206 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.393567 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.813326 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.208618 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.285731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.004485 Printed all double excitations greater than 0.199950 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455204 12.386744 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455200 12.386630 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -196.491004985758082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8278 % Double Excitation Contribution (+/-): 0.3161 % / 0.8561 % ||T1||/||T2|| : 9.1822 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 | 38 | | 0.989243 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.047232 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034244 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021653 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.281810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4752092145 12.9311005155 2 1.0321786117 28.0870087751 3 1.1606243379 31.5821947823 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.470996076665585 @@ 3 2 -195.914026679494043 @@ 3 3 -195.785580953241094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8807 % Double Excitation Contribution : 4.1193 % ||T1||/||T2|| : 4.8245 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 | 41 | | 0.976682 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055769 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.086642 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.107917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0588 % Double Excitation Contribution : 99.9412 % ||T1||/||T2|| : 0.0243 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 | 18 | | 0.022014 | | 1 3 | 2 1 | 19 | | 0.006627 | | 3 1 | 1 2 | 8 | | 0.006570 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.530678 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.200201 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.786929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.004850 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0714 % Double Excitation Contribution : 96.9286 % ||T1||/||T2|| : 0.1780 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 | 18 | | -0.069109 | | 3 1 | 1 2 | 8 | | 0.042723 | | 5 7 | 2 1 | 42 | | -0.153257 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.405207 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.632024 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.284400 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.348786 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.337631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.035051 Printed all double excitations greater than 0.196905 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= 1.160624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474840 12.921064 2 1.040049 28.301178 3 1.167382 31.766080 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= 1.167382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474859 12.921566 2 1.039631 28.289794 3 1.167025 31.756375 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= 1.167025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474858 12.921532 2 1.039653 28.290392 3 1.167044 31.756887 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.779161121959646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9296 % Double Excitation Contribution : 4.0704 % ||T1||/||T2|| : 4.8546 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 | 41 | | 0.976935 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055479 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.085735 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.107030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0591 % Double Excitation Contribution : 99.9409 % ||T1||/||T2|| : 0.0243 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 | 18 | | 0.022002 | | 1 3 | 2 1 | 19 | | 0.006733 | | 3 1 | 1 2 | 8 | | 0.006857 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.526751 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.204503 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.788029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.004862 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3889 % Double Excitation Contribution : 96.6111 % ||T1||/||T2|| : 0.1873 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 | 18 | | -0.071293 | | 3 1 | 1 2 | 8 | | 0.044791 | | 5 7 | 2 1 | 42 | | -0.161639 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.408313 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.636931 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.280135 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.346226 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.327770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.036818 Printed all double excitations greater than 0.196582 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.039653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474511 12.912102 2 1.047274 28.497780 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.047274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474530 12.912615 2 1.046845 28.486094 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474528 12.912577 2 1.046869 28.486749 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.899336490528981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9758 % Double Excitation Contribution : 4.0242 % ||T1||/||T2|| : 4.8836 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 | 41 | | 0.977174 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055198 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.084884 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.106187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0594 % Double Excitation Contribution : 99.9406 % ||T1||/||T2|| : 0.0244 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 | 18 | | 0.021979 | | 1 3 | 2 1 | 19 | | 0.006839 | | 3 1 | 1 2 | 8 | | 0.007152 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.522880 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.208722 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.789095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.004874 Printed all double excitations greater than 0.199941 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473352 12.880576 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473350 12.880505 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -196.472855419578707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1463 % Double Excitation Contribution : 3.8537 % ||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 | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.978058 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.054119 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081756 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.103060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196108 Printed all double excitations greater than 0.039262 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.237121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4570966363 12.4382321926 2 1.0030616588 27.2946961829 3 1.0446204252 28.4255677442 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.489108654809314 @@ 3 2 -195.943143632388427 @@ 3 3 -195.901584865932108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7461 % Double Excitation Contribution (+/-): 0.3397 % / 0.9142 % ||T1||/||T2|| : 8.8741 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 | 41 | | 0.988804 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.043903 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.049507 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.036474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0439 % Double Excitation Contribution (+/-): 71.2849 % / 28.6712 % ||T1||/||T2|| : 0.0209 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 | 18 | | 0.013120 | | 3 1 | 1 2 | 8 | | 0.011370 | | 5 7 | 1 1 | 41 | | -0.004616 | | 5 7 | 2 1 | 42 | | -0.009644 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.203370 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.379858 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.824958 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.276273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.004189 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3025 % Double Excitation Contribution (+/-): 28.0169 % / 70.6806 % ||T1||/||T2|| : 0.1149 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 | 18 | | -0.099640 | | 5 7 | 2 1 | 42 | | -0.049081 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.278634 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.598751 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.516029 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.466715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.022825 Printed all double excitations greater than 0.198693 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.044620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456509 12.422253 2 1.013837 27.587909 3 1.055349 28.717511 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456539 12.423050 2 1.013272 27.572544 3 1.054785 28.702168 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.054785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456536 12.422973 2 1.013302 27.573354 3 1.054815 28.702967 Converged root to diff. -0.000029 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.891390616548506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7699 % Double Excitation Contribution (+/-): 0.3328 % / 0.8973 % ||T1||/||T2|| : 8.9607 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 | 41 | | 0.988930 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.043248 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.048849 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.035816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0492 % Double Excitation Contribution (+/-): 69.6773 % / 30.2736 % ||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 | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.014855 | | 3 1 | 1 2 | 8 | | 0.011881 | | 5 7 | 2 1 | 42 | | -0.009315 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.207705 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.391221 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.815320 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.284196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.004434 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3748 % Double Excitation Contribution (+/-): 29.5798 % / 69.0454 % ||T1||/||T2|| : 0.1181 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 | 18 | | -0.101731 | | 5 7 | 2 1 | 42 | | -0.051897 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.272090 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.594186 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.530062 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.461339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.023450 Printed all double excitations greater than 0.198620 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456423 12.419894 2 1.015463 27.632157 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.015463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456433 12.420181 2 1.015352 27.629134 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.015352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456433 12.420166 2 1.015358 27.629290 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.930847551669444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7748 % Double Excitation Contribution (+/-): 0.3313 % / 0.8939 % ||T1||/||T2|| : 8.9787 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 | 41 | | 0.988957 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.043118 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.048718 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.035687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0503 % Double Excitation Contribution (+/-): 69.3469 % / 30.6028 % ||T1||/||T2|| : 0.0224 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 | 18 | | 0.015226 | | 3 1 | 1 2 | 8 | | 0.011987 | | 5 7 | 2 1 | 42 | | -0.009206 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.208618 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.393567 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.813326 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.285731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.004485 Printed all double excitations greater than 0.199950 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455204 12.386744 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455200 12.386630 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -196.491004985758053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8278 % Double Excitation Contribution (+/-): 0.3161 % / 0.8561 % ||T1||/||T2|| : 9.1822 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 | 41 | | 0.989243 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041647 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.047232 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021653 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 1.236321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8446651352 22.9845075226 2 0.8494242936 23.1140108114 3 1.0278402100 27.9689548614 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.101540155953444 @@ 4 2 -196.096780997514031 @@ 4 3 -195.918365081129195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0650 % Double Excitation Contribution : 2.9350 % ||T1||/||T2|| : 5.7508 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 | 31 | | -0.695009 | | 7 6 | 1 1 | 24 | | 0.695009 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049695 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049695 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049695 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5969 % Double Excitation Contribution : 3.4031 % ||T1||/||T2|| : 5.3278 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 | 31 | | 0.693747 | | 7 6 | 1 1 | 24 | | 0.693747 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059655 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049961 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049961 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059655 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.040667 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.040667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1926 % Double Excitation Contribution : 99.8074 % ||T1||/||T2|| : 0.0439 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 | 14 | | 0.016349 | | 3 2 | 1 1 | 7 | | 0.016349 | | 6 7 | 1 1 | 31 | | 0.026257 | | 7 6 | 1 1 | 24 | | 0.026257 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.761166 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.424513 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.424513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.008777 Printed all double excitations greater than 0.199807 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.027840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844506 22.980177 2 0.849322 23.111229 3 1.038846 28.268446 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.038846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844513 22.980370 2 0.849326 23.111344 3 1.038301 28.253611 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.038301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844513 22.980357 2 0.849326 23.111334 3 1.038328 28.254349 Converged root to diff. -0.000027 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.907877036247811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1038 % Double Excitation Contribution : 2.8962 % ||T1||/||T2|| : 5.7903 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 | 31 | | -0.695147 | | 7 6 | 1 1 | 24 | | 0.695147 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049374 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049374 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049374 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6503 % Double Excitation Contribution : 3.3497 % ||T1||/||T2|| : 5.3715 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 | 31 | | 0.693940 | | 7 6 | 1 1 | 24 | | 0.693940 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059324 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049715 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049715 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059324 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.039314 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.039314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196622 Printed all double excitations greater than 0.036605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1778 % Double Excitation Contribution : 99.8222 % ||T1||/||T2|| : 0.0422 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 | 14 | | 0.016815 | | 3 2 | 1 1 | 7 | | 0.016815 | | 6 7 | 1 1 | 31 | | 0.024504 | | 7 6 | 1 1 | 24 | | 0.024504 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.760189 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.424949 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.424949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.008434 Printed all double excitations greater than 0.199822 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= 0.849326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844387 22.976950 2 0.849246 23.109146 Converged root to diff. 0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.096959787186108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1347 % Double Excitation Contribution : 2.8653 % ||T1||/||T2|| : 5.8224 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 | 31 | | -0.695259 | | 7 6 | 1 1 | 24 | | 0.695259 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049097 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049097 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049097 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6923 % Double Excitation Contribution : 3.3077 % ||T1||/||T2|| : 5.4067 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 | 31 | | 0.694092 | | 7 6 | 1 1 | 24 | | 0.694092 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059047 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049494 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049494 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059047 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.038287 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.038287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196664 Printed all double excitations greater than 0.036374 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844383 22.976842 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.101821865219790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1347 % Double Excitation Contribution : 2.8653 % ||T1||/||T2|| : 5.8224 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 | 31 | | -0.695259 | | 7 6 | 1 1 | 24 | | 0.695259 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049097 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049097 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049097 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033854 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 1.196380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8212837081 22.3482665258 2 0.8445493691 22.9813573679 3 0.9821189622 26.7248164213 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.124921583076343 @@ 4 2 -196.101655922014629 @@ 4 3 -195.964086328915585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1950 % Double Excitation Contribution (+/-): 0.1743 % / 0.6307 % ||T1||/||T2|| : 11.1008 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 | 31 | | 0.701741 | | 7 6 | 1 1 | 24 | | 0.701741 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024280 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018474 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018474 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0301 % Double Excitation Contribution (+/-): 0.1802 % / 0.7896 % ||T1||/||T2|| : 10.1048 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 | 31 | | 0.702094 | | 7 6 | 1 1 | 24 | | -0.702094 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029441 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029441 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.023022 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.023022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5358 % Double Excitation Contribution (+/-): 0.2051 % / 99.2592 % ||T1||/||T2|| : 0.0734 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 | 31 | | 0.051209 | | 7 6 | 1 1 | 24 | | -0.051209 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.772926 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.419614 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.419614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.014639 Printed all double excitations greater than 0.199464 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= 0.982119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821102 22.343317 2 0.844436 22.978274 3 0.993828 27.043448 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= 0.993828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821120 22.343808 2 0.844452 22.978719 3 0.993229 27.027147 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= 0.993229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821119 22.343782 2 0.844452 22.978696 3 0.993260 27.027983 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.952945149676282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2058 % Double Excitation Contribution (+/-): 0.1730 % / 0.6211 % ||T1||/||T2|| : 11.1766 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 | 31 | | 0.701778 | | 7 6 | 1 1 | 24 | | 0.701778 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024090 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018329 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018329 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0478 % Double Excitation Contribution (+/-): 0.1788 % / 0.7733 % ||T1||/||T2|| : 10.1992 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 | 31 | | 0.702157 | | 7 6 | 1 1 | 24 | | -0.702157 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029232 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029232 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.022023 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.022023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4456 % Double Excitation Contribution (+/-): 0.2115 % / 99.3429 % ||T1||/||T2|| : 0.0669 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 | 31 | | 0.046565 | | 7 6 | 1 1 | 24 | | -0.046565 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.772517 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.420148 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.420148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.013351 Printed all double excitations greater than 0.199554 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= 0.844452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.820998 22.340504 2 0.844369 22.976457 Converged root to diff. 0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.101836001492046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2118 % Double Excitation Contribution (+/-): 0.1723 % / 0.6159 % ||T1||/||T2|| : 11.2194 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 | 31 | | 0.701799 | | 7 6 | 1 1 | 24 | | 0.701799 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023969 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018238 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018238 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0575 % Double Excitation Contribution (+/-): 0.1780 % / 0.7645 % ||T1||/||T2|| : 10.2517 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 | 31 | | 0.702191 | | 7 6 | 1 1 | 24 | | -0.702191 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029117 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029117 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.021485 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.021485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019417 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.820998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.820980 22.340003 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.125225267754757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2125 % Double Excitation Contribution (+/-): 0.1721 % / 0.6154 % ||T1||/||T2|| : 11.2239 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 | 31 | | 0.701802 | | 7 6 | 1 1 | 24 | | 0.701802 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023963 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018233 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018233 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017749 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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= 1.264729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5038541318 13.7105683655 2 0.5377335194 14.6324733992 3 1.0912052553 29.6932054535 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.442351159377665 @@ 5 2 -196.408471771743024 @@ 5 3 -195.855000035865601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7837 % Double Excitation Contribution : 3.2163 % ||T1||/||T2|| : 5.4856 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 | 56 | | -0.694957 | | 3 7 | 1 1 | 63 | | 0.694957 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.041357 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.073358 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.041357 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.073358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4795 % Double Excitation Contribution : 3.5205 % ||T1||/||T2|| : 5.2350 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 | 56 | | 0.693556 | | 3 7 | 1 1 | 63 | | 0.693556 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.052104 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.073057 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.052104 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.073057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9076 % Double Excitation Contribution : 99.0924 % ||T1||/||T2|| : 0.0957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | 0.072589 | | 5 1 | 1 2 | 15 | | -0.059556 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.649800 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.225349 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.649800 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.225349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.019054 Printed all double excitations greater than 0.199090 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.091205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503505 13.701058 2 0.537313 14.621033 3 1.102615 30.003685 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.102615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503525 13.701609 2 0.537338 14.621699 3 1.101908 29.984434 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503523 13.701568 2 0.537336 14.621649 3 1.101952 29.985633 Converged root to diff. -0.000044 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.844253525953178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8172 % Double Excitation Contribution : 3.1828 % ||T1||/||T2|| : 5.5154 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 | 56 | | -0.695078 | | 3 7 | 1 1 | 63 | | 0.695078 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.040873 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.072796 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.040873 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.072796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5208 % Double Excitation Contribution : 3.4792 % ||T1||/||T2|| : 5.2671 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 | 56 | | 0.693704 | | 3 7 | 1 1 | 63 | | 0.693704 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.051494 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.072442 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.051494 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.072442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9909 % Double Excitation Contribution : 99.0091 % ||T1||/||T2|| : 0.1000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | 0.075170 | | 5 1 | 1 2 | 15 | | -0.063165 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.649161 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.225141 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.649161 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.225141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.019909 Printed all double excitations greater than 0.199007 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= 0.537336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502678 13.678569 2 0.536338 14.594510 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= 0.536338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502677 13.678530 2 0.536337 14.594464 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.409868583455136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9087 % Double Excitation Contribution : 3.0913 % ||T1||/||T2|| : 5.5990 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 | 56 | | -0.695407 | | 3 7 | 1 1 | 63 | | 0.695407 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039590 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.071274 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039590 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.071274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6326 % Double Excitation Contribution : 3.3674 % ||T1||/||T2|| : 5.3569 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 | 56 | | 0.694105 | | 3 7 | 1 1 | 63 | | 0.694105 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.049900 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.070777 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.049900 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.070777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036701 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502640 13.677533 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.443565192006616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9131 % Double Excitation Contribution : 3.0869 % ||T1||/||T2|| : 5.6031 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 | 56 | | -0.695423 | | 3 7 | 1 1 | 63 | | 0.695423 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039535 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.071206 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039535 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.071206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035139 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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= 1.217980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4622823853 12.5793436012 2 0.4894858664 13.3195879748 3 1.0811410222 29.4193437404 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.483922905803098 @@ 5 2 -196.456719424794159 @@ 5 3 -195.865064268946014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1849 % Double Excitation Contribution (+/-): 0.2432 % / 0.5719 % ||T1||/||T2|| : 11.0314 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 | 56 | | 0.700734 | | 3 7 | 1 1 | 63 | | 0.700734 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.021272 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020652 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026699 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020652 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026699 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.021272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0949 % Double Excitation Contribution (+/-): 0.2075 % / 0.6976 % ||T1||/||T2|| : 10.4635 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 | 56 | | 0.702777 | | 3 7 | 1 1 | 63 | | -0.702777 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.027193 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.027001 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.027193 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.027001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0261 % Double Excitation Contribution (+/-): 0.0794 % / 96.8945 % ||T1||/||T2|| : 0.1767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | -0.128588 | | 1 5 | 2 1 | 44 | | -0.039864 | | 5 1 | 1 2 | 15 | | -0.109006 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.680920 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.680920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.034792 Printed all double excitations greater than 0.196951 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.081141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461957 12.570494 2 0.489185 13.311396 3 1.089739 29.653304 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.089739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461985 12.571256 2 0.489212 13.312147 3 1.089223 29.639273 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.089223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461984 12.571211 2 0.489211 13.312102 3 1.089254 29.640099 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.856951666075304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1924 % Double Excitation Contribution (+/-): 0.2407 % / 0.5669 % ||T1||/||T2|| : 11.0823 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 | 56 | | 0.700760 | | 3 7 | 1 1 | 63 | | 0.700760 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.021073 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020476 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026514 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020476 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026514 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.021073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.2056 % / 0.6914 % ||T1||/||T2|| : 10.5113 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 | 56 | | 0.702806 | | 3 7 | 1 1 | 63 | | -0.702806 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.026974 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026815 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.026974 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2030 % Double Excitation Contribution (+/-): 0.0809 % / 96.7161 % ||T1||/||T2|| : 0.1819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | -0.131280 | | 1 5 | 2 1 | 44 | | -0.041589 | | 5 1 | 1 2 | 15 | | -0.113154 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.680048 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.680048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.035794 Printed all double excitations greater than 0.196771 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= 0.489211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460902 12.541779 2 0.488212 13.284916 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= 0.488212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460900 12.541719 2 0.488209 13.284856 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 -196.457995794821926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2177 % Double Excitation Contribution (+/-): 0.2325 % / 0.5498 % ||T1||/||T2|| : 11.2619 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 | 56 | | 0.700847 | | 3 7 | 1 1 | 63 | | 0.700847 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020385 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019851 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025856 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019851 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025856 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1310 % Double Excitation Contribution (+/-): 0.1993 % / 0.6698 % ||T1||/||T2|| : 10.6803 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 | 56 | | 0.702905 | | 3 7 | 1 1 | 63 | | -0.702905 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.026218 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026128 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.026218 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018644 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460865 12.540768 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 -196.485340535930533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2186 % Double Excitation Contribution (+/-): 0.2322 % / 0.5492 % ||T1||/||T2|| : 11.2686 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 | 56 | | 0.700850 | | 3 7 | 1 1 | 63 | | 0.700850 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020364 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019831 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025832 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019831 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025832 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017679 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.274583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5089751924 13.8499195140 2 0.6177899662 16.8109201308 3 1.0294213631 28.0119802249 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.437230098740514 @@ 6 2 -196.328415324969399 @@ 6 3 -195.916783928066621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8405 % Double Excitation Contribution : 3.1595 % ||T1||/||T2|| : 5.5363 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 | 39 | | 0.959694 | | 1 6 | 2 1 | 40 | | 0.209708 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037856 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.083861 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.062175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9156 % Double Excitation Contribution : 4.0844 % ||T1||/||T2|| : 4.8460 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 | 39 | | -0.207594 | | 1 6 | 2 1 | 40 | | 0.954987 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.042506 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.049486 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.099583 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.076701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0638 % Double Excitation Contribution : 99.9362 % ||T1||/||T2|| : 0.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | -0.019222 | | 5 2 | 1 1 | 15 | | -0.013892 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.572075 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.776851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.005054 Printed all double excitations greater than 0.199936 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.029421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508512 13.837327 2 0.617358 16.799156 3 1.047588 28.506316 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.047588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508542 13.838128 2 0.617385 16.799888 3 1.046359 28.472866 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508539 13.838060 2 0.617382 16.799815 3 1.046438 28.475018 Converged root to diff. -0.000079 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.899767615781400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8838 % Double Excitation Contribution : 3.1162 % ||T1||/||T2|| : 5.5759 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 | 39 | | 0.959797 | | 1 6 | 2 1 | 40 | | 0.210261 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037571 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.082873 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0069 % Double Excitation Contribution : 3.9931 % ||T1||/||T2|| : 4.9034 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 | 39 | | -0.208266 | | 1 6 | 2 1 | 40 | | 0.955319 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.040660 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.047739 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.098397 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.075528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0814 % Double Excitation Contribution : 99.9186 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | -0.021126 | | 5 2 | 1 1 | 15 | | -0.016559 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.588925 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.764403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.005707 Printed all double excitations greater than 0.199919 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= 0.617382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507925 13.821353 2 0.616794 16.783818 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= 0.616794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507925 13.821329 2 0.616793 16.783792 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 -196.329412270437786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9497 % Double Excitation Contribution : 3.0503 % ||T1||/||T2|| : 5.6377 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 | 39 | | 0.959958 | | 1 6 | 2 1 | 40 | | 0.211086 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037117 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.081389 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.059844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1379 % Double Excitation Contribution : 3.8621 % ||T1||/||T2|| : 4.9893 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 | 39 | | -0.209254 | | 1 6 | 2 1 | 40 | | 0.955791 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.045342 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.096615 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.073785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039304 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507799 13.817901 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507798 13.817896 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.438406950486780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9638 % Double Excitation Contribution : 3.0362 % ||T1||/||T2|| : 5.6512 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 | 39 | | 0.960020 | | 1 6 | 2 1 | 40 | | 0.211139 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037017 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.081072 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.059549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034849 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.253452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4870792902 13.2541017061 2 0.6092871873 16.5795477481 3 1.0116475745 27.5283308338 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.459126000962101 @@ 6 2 -196.336918103843374 @@ 6 3 -195.934557716688659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0657 % Double Excitation Contribution (+/-): 0.2451 % / 0.6892 % ||T1||/||T2|| : 10.2970 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 | 39 | | 0.983389 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.038394 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024790 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.032271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8102 % Double Excitation Contribution (+/-): 0.2982 % / 0.8917 % ||T1||/||T2|| : 9.1129 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 | 40 | | 0.983004 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.022412 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044693 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030981 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2727 % Double Excitation Contribution (+/-): 5.5509 % / 94.1764 % ||T1||/||T2|| : 0.0523 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 | 39 | | -0.018164 | | 1 6 | 2 1 | 40 | | 0.042097 | | 2 5 | 1 1 | 32 | | -0.018147 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.407351 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.307710 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.230384 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.794331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.010444 Printed all double excitations greater than 0.199727 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.011648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486608 13.241274 2 0.608796 16.566195 3 1.028661 27.991300 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486657 13.242603 2 0.608826 16.566995 3 1.027561 27.961356 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.027561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486654 13.242516 2 0.608822 16.566886 3 1.027632 27.963303 Converged root to diff. -0.000072 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.918572799867320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0796 % Double Excitation Contribution (+/-): 0.2414 % / 0.6789 % ||T1||/||T2|| : 10.3756 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 | 39 | | 0.983420 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037904 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024337 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8383 % Double Excitation Contribution (+/-): 0.2903 % / 0.8715 % ||T1||/||T2|| : 9.2239 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 | 40 | | 0.983089 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044109 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030438 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2487 % Double Excitation Contribution (+/-): 6.6007 % / 93.1507 % ||T1||/||T2|| : 0.0499 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 | 39 | | -0.016449 | | 1 6 | 2 1 | 40 | | 0.038309 | | 2 5 | 1 1 | 32 | | -0.020555 | | 5 2 | 1 1 | 15 | | 0.012012 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.385023 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.325161 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.251311 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.791214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.009973 Printed all double excitations greater than 0.199751 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= 0.608822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486007 13.224923 2 0.608156 16.548773 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= 0.608156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486006 13.224883 2 0.608154 16.548722 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.338050937080737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0985 % Double Excitation Contribution (+/-): 0.2365 % / 0.6650 % ||T1||/||T2|| : 10.4847 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 | 39 | | 0.983456 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037241 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023744 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8780 % Double Excitation Contribution (+/-): 0.2793 % / 0.8427 % ||T1||/||T2|| : 9.3875 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 | 40 | | 0.983207 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.043249 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029636 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.038315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021185 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485857 13.220850 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485857 13.220842 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.460348272999624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1034 % Double Excitation Contribution (+/-): 0.2353 % / 0.6614 % ||T1||/||T2|| : 10.5133 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 | 39 | | 0.983476 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037072 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023595 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018938 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.274583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5089751924 13.8499195140 2 0.6177899662 16.8109201309 3 1.0294213631 28.0119802251 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.437230098740770 @@ 7 2 -196.328415324969001 @@ 7 3 -195.916783928057328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8405 % Double Excitation Contribution : 3.1595 % ||T1||/||T2|| : 5.5363 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 | 42 | | 0.959694 | | 1 7 | 2 1 | 43 | | 0.209708 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.062175 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037856 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.083861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9156 % Double Excitation Contribution : 4.0844 % ||T1||/||T2|| : 4.8460 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 | 42 | | -0.207594 | | 1 7 | 2 1 | 43 | | 0.954987 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.049486 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.042506 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.076701 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.099583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0638 % Double Excitation Contribution : 99.9362 % ||T1||/||T2|| : 0.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | -0.019222 | | 5 3 | 1 1 | 18 | | -0.013892 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.572069 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.776857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.005054 Printed all double excitations greater than 0.199936 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.029421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508512 13.837327 2 0.617358 16.799156 3 1.047588 28.506316 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.047588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508542 13.838128 2 0.617385 16.799888 3 1.046359 28.472866 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508539 13.838060 2 0.617382 16.799815 3 1.046438 28.475018 Converged root to diff. -0.000079 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.899767615784270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8838 % Double Excitation Contribution : 3.1162 % ||T1||/||T2|| : 5.5759 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 | 42 | | 0.959797 | | 1 7 | 2 1 | 43 | | 0.210261 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061233 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037571 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.082873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0069 % Double Excitation Contribution : 3.9931 % ||T1||/||T2|| : 4.9034 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 | 42 | | -0.208266 | | 1 7 | 2 1 | 43 | | 0.955319 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.047739 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.040660 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.075528 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.098397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0814 % Double Excitation Contribution : 99.9186 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | -0.021126 | | 5 3 | 1 1 | 18 | | -0.016559 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.588924 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.764404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.005707 Printed all double excitations greater than 0.199919 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= 0.617382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507925 13.821353 2 0.616794 16.783818 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= 0.616794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507925 13.821329 2 0.616793 16.783792 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 -196.329412270437786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9497 % Double Excitation Contribution : 3.0503 % ||T1||/||T2|| : 5.6377 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 | 42 | | 0.959958 | | 1 7 | 2 1 | 43 | | 0.211086 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.059844 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037117 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.081389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1379 % Double Excitation Contribution : 3.8621 % ||T1||/||T2|| : 4.9893 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 | 42 | | -0.209254 | | 1 7 | 2 1 | 43 | | 0.955791 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.045342 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.073785 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.096615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039304 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507799 13.817901 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507798 13.817896 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.438406950486780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9638 % Double Excitation Contribution : 3.0362 % ||T1||/||T2|| : 5.6512 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 | 42 | | 0.960020 | | 1 7 | 2 1 | 43 | | 0.211139 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.059549 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037017 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.081072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034849 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.253452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4870792902 13.2541017060 2 0.6092871873 16.5795477480 3 1.0116475745 27.5283308351 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.459126000965796 @@ 7 2 -196.336918103844113 @@ 7 3 -195.934557716639063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0657 % Double Excitation Contribution (+/-): 0.2451 % / 0.6892 % ||T1||/||T2|| : 10.2970 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 | 42 | | 0.983389 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024790 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.032271 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.038394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8102 % Double Excitation Contribution (+/-): 0.2982 % / 0.8917 % ||T1||/||T2|| : 9.1129 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 | 43 | | 0.983004 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.022412 | | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030981 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039715 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2727 % Double Excitation Contribution (+/-): 5.5509 % / 94.1764 % ||T1||/||T2|| : 0.0523 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 | 42 | | 0.018164 | | 1 7 | 2 1 | 43 | | -0.042097 | | 3 5 | 1 1 | 32 | | 0.018147 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.307719 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.230384 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.407360 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.794322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.010444 Printed all double excitations greater than 0.199727 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.011648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486608 13.241274 2 0.608796 16.566195 3 1.028661 27.991300 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486657 13.242603 2 0.608826 16.566995 3 1.027561 27.961356 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.027561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486654 13.242516 2 0.608822 16.566886 3 1.027632 27.963303 Converged root to diff. -0.000072 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.918572799883037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0796 % Double Excitation Contribution (+/-): 0.2414 % / 0.6789 % ||T1||/||T2|| : 10.3756 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 | 42 | | 0.983420 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024337 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031802 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8383 % Double Excitation Contribution (+/-): 0.2903 % / 0.8715 % ||T1||/||T2|| : 9.2239 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 | 43 | | 0.983089 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030438 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039151 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2487 % Double Excitation Contribution (+/-): 6.6007 % / 93.1507 % ||T1||/||T2|| : 0.0499 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 | 42 | | 0.016449 | | 1 7 | 2 1 | 43 | | -0.038309 | | 3 5 | 1 1 | 32 | | 0.020555 | | 5 3 | 1 1 | 18 | | -0.012012 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.325159 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.251311 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.385022 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.791216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.009973 Printed all double excitations greater than 0.199751 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= 0.608822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486007 13.224923 2 0.608156 16.548773 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= 0.608156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486006 13.224883 2 0.608154 16.548722 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.338050937082272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0985 % Double Excitation Contribution (+/-): 0.2365 % / 0.6650 % ||T1||/||T2|| : 10.4847 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 | 42 | | 0.983456 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023744 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031163 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8780 % Double Excitation Contribution (+/-): 0.2793 % / 0.8427 % ||T1||/||T2|| : 9.3875 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 | 43 | | 0.983207 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029636 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.038315 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.043249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021185 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485857 13.220850 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485857 13.220842 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.460348272998800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1034 % Double Excitation Contribution (+/-): 0.2353 % / 0.6614 % ||T1||/||T2|| : 10.5133 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 | 42 | | 0.983476 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023595 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031001 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018938 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 1.299968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5039321945 13.7126925611 2 0.5089804619 13.8500629048 3 1.0477918168 28.5118656980 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.442273096621847 @@ 8 2 -196.437224829225556 @@ 8 3 -195.898413474389059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7759 % Double Excitation Contribution : 3.2241 % ||T1||/||T2|| : 5.4787 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 | 31 | | 0.694929 | | 3 6 | 1 1 | 24 | | 0.694929 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.061935 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.053023 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.053023 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.061935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9209 % Double Excitation Contribution : 3.0791 % ||T1||/||T2|| : 5.6104 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 | 31 | | -0.695366 | | 3 6 | 1 1 | 24 | | 0.695366 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.062081 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049895 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.049895 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.062081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0056 % Double Excitation Contribution : 99.9944 % ||T1||/||T2|| : 0.0075 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 | 32 | | 0.004065 | | 2 7 | 3 1 | 33 | | -0.002834 | | 3 6 | 2 1 | 25 | | 0.004065 | | 3 6 | 3 1 | 26 | | -0.002834 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.655112 | | 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | 0.228616 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.655127 | | 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | 0.228613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.047792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503425 13.698898 2 0.508458 13.835847 3 1.065825 29.002566 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.065825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503456 13.699737 2 0.508490 13.836710 3 1.064640 28.970335 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.064640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503454 13.699671 2 0.508487 13.836641 3 1.064719 28.972464 Converged root to diff. -0.000078 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.881486783549803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8243 % Double Excitation Contribution : 3.1757 % ||T1||/||T2|| : 5.5217 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 | 31 | | 0.695103 | | 3 6 | 1 1 | 24 | | 0.695103 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.061175 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052271 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.052271 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.061175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9674 % Double Excitation Contribution : 3.0326 % ||T1||/||T2|| : 5.6546 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 | 31 | | -0.695533 | | 3 6 | 1 1 | 24 | | 0.695533 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.061310 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049154 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.049154 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.061310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196944 Printed all double excitations greater than 0.034829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0056 % Double Excitation Contribution : 99.9944 % ||T1||/||T2|| : 0.0075 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 | 32 | | 0.004130 | | 2 7 | 3 1 | 33 | | -0.002835 | | 3 6 | 2 1 | 25 | | 0.004130 | | 3 6 | 3 1 | 26 | | -0.002835 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.654483 | | 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | 0.228652 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.654502 | | 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | 0.228652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 0.508487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502644 13.677647 2 0.507651 13.813882 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= 0.507651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502643 13.677615 2 0.507650 13.813849 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 -196.438555671461160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9126 % Double Excitation Contribution : 3.0874 % ||T1||/||T2|| : 5.6027 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 | 31 | | 0.695421 | | 3 6 | 1 1 | 24 | | 0.695421 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059814 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.050931 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.050931 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.059814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0521 % Double Excitation Contribution : 2.9479 % ||T1||/||T2|| : 5.7378 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 | 31 | | -0.695837 | | 3 6 | 1 1 | 24 | | 0.695837 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059923 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047840 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.047840 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.059923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034339 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502636 13.677422 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 -196.443569248903430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9126 % Double Excitation Contribution : 3.0874 % ||T1||/||T2|| : 5.6027 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 | 31 | | 0.695421 | | 3 6 | 1 1 | 24 | | 0.695421 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059814 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.050931 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.050931 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.059814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035142 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 1.255043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4895738052 13.3219809114 2 0.5115269432 13.9193561851 3 0.9987264048 27.1767279224 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.456631485987771 @@ 8 2 -196.434678347953934 @@ 8 3 -195.947478886322273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0925 % Double Excitation Contribution (+/-): 0.2080 % / 0.6995 % ||T1||/||T2|| : 10.4497 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 | 31 | | 0.702769 | | 3 6 | 1 1 | 24 | | 0.702769 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.028734 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025582 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.025582 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0209 % Double Excitation Contribution (+/-): 0.2240 % / 0.7551 % ||T1||/||T2|| : 10.0565 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 | 31 | | 0.702881 | | 3 6 | 1 1 | 24 | | -0.702881 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028780 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027073 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027073 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0250 % Double Excitation Contribution (+/-): 6.1716 % / 93.8034 % ||T1||/||T2|| : 0.0158 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 | 31 | | -0.004878 | | 2 7 | 2 1 | 32 | | 0.007747 | | 2 7 | 3 1 | 33 | | -0.005851 | | 3 6 | 1 1 | 24 | | 0.004878 | | 3 6 | 2 1 | 25 | | -0.007747 | | 3 6 | 3 1 | 26 | | 0.005851 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.241024 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.635857 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.219205 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.635857 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.219205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.003161 Printed all double excitations greater than 0.199975 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= 0.998726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489021 13.306950 2 0.511004 13.905128 3 1.017484 27.687146 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.017484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489057 13.307911 2 0.511037 13.906036 3 1.016225 27.652886 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489053 13.307806 2 0.511034 13.905932 3 1.016310 27.655198 Converged root to diff. -0.000085 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.929895418054087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1067 % Double Excitation Contribution (+/-): 0.2048 % / 0.6885 % ||T1||/||T2|| : 10.5331 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 | 31 | | 0.702819 | | 3 6 | 1 1 | 24 | | 0.702819 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.028371 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025217 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.025217 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0365 % Double Excitation Contribution (+/-): 0.2204 % / 0.7431 % ||T1||/||T2|| : 10.1382 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 | 31 | | 0.702936 | | 3 6 | 1 1 | 24 | | -0.702936 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028405 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026692 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026692 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0239 % Double Excitation Contribution (+/-): 5.2359 % / 94.7402 % ||T1||/||T2|| : 0.0155 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 | 31 | | -0.003973 | | 2 7 | 2 1 | 32 | | 0.007909 | | 2 7 | 3 1 | 33 | | -0.005834 | | 3 6 | 1 1 | 24 | | 0.003973 | | 3 6 | 2 1 | 25 | | -0.007909 | | 3 6 | 3 1 | 26 | | 0.005834 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.220509 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.638355 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.220433 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.638355 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.220433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.003092 Printed all double excitations greater than 0.199976 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= 0.511034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488240 13.285698 2 0.510266 13.885050 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= 0.510266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488239 13.285652 2 0.510264 13.885003 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -196.435940797871382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1301 % Double Excitation Contribution (+/-): 0.1995 % / 0.6704 % ||T1||/||T2|| : 10.6750 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 | 31 | | 0.702902 | | 3 6 | 1 1 | 24 | | 0.702902 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027772 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024618 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.024618 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0621 % Double Excitation Contribution (+/-): 0.2147 % / 0.7232 % ||T1||/||T2|| : 10.2774 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 | 31 | | 0.703028 | | 3 6 | 1 1 | 24 | | -0.703028 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.027791 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026064 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026064 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019369 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488212 13.284937 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 -196.457992831710470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1309 % Double Excitation Contribution (+/-): 0.1993 % / 0.6698 % ||T1||/||T2|| : 10.6802 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 | 31 | | 0.702905 | | 3 6 | 1 1 | 24 | | 0.702905 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027751 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024599 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.024599 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018645 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -196.4599159807 Total MP2 energy: -196.9332919003 Total CC2 energy: -196.9349155926 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8509211 | 23.15474 | 186755.589 | 98.33 | | ^1Ag | 2 | 0.9828025 | 26.74342 | 215700.220 | 97.56 | | ^1Ag | 3 | 1.3442638 | 36.57928 | 295031.809 | 95.86 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7866290 | 21.40526 | 172645.102 | 99.49 | | ^3Ag | 2 | 0.8208527 | 22.33654 | 180156.339 | 99.39 | | ^3Ag | 3 | 1.2500670 | 34.01605 | 274357.998 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4644919 | 12.63947 | 101944.196 | 96.92 | | ^1B3u | 2 | 1.2835994 | 34.92852 | 281717.496 | 97.16 | | ^1B3u | 3 | 1.3172379 | 35.84387 | 289100.298 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4462424 | 12.14287 | 97938.888 | 98.98 | | ^3B3u | 2 | 1.2378306 | 33.68308 | 271672.406 | 99.17 | | ^3B3u | 3 | 1.3077032 | 35.58441 | 287007.669 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4644919 | 12.63947 | 101944.196 | 96.92 | | ^1B2u | 2 | 1.2835994 | 34.92852 | 281717.496 | 97.16 | | ^1B2u | 3 | 1.3172379 | 35.84387 | 289100.298 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4462424 | 12.14287 | 97938.888 | 98.98 | | ^3B2u | 2 | 1.2378306 | 33.68308 | 271672.406 | 99.17 | | ^3B2u | 3 | 1.3077032 | 35.58441 | 287007.669 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8449137 | 22.99127 | 185437.122 | 98.04 | | ^1B1g | 2 | 0.8509205 | 23.15473 | 186755.467 | 97.86 | | ^1B1g | 3 | 1.5486504 | 42.14092 | 339889.465 | 94.61 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8208523 | 22.33653 | 180156.253 | 99.39 | | ^3B1g | 2 | 0.8454572 | 23.00606 | 185556.401 | 99.31 | | ^3B1g | 3 | 1.5361881 | 41.80181 | 337154.323 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5002852 | 13.61345 | 109799.912 | 97.71 | | ^1B1u | 2 | 0.5335526 | 14.51870 | 117101.250 | 97.47 | | ^1B1u | 3 | 1.2588186 | 34.25420 | 276278.739 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4577797 | 12.45682 | 100471.035 | 99.34 | | ^3B1u | 2 | 0.4848466 | 13.19335 | 106411.519 | 99.27 | | ^3B1u | 3 | 1.2142921 | 33.04257 | 266506.298 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5051611 | 13.74613 | 110870.038 | 97.70 | | ^1B2g | 2 | 0.6131079 | 16.68351 | 134561.630 | 97.19 | | ^1B2g | 3 | 1.3862708 | 37.72235 | 304251.280 | 96.13 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4827522 | 13.13635 | 105951.853 | 99.25 | | ^3B2g | 2 | 0.6036589 | 16.42640 | 132487.821 | 99.10 | | ^3B2g | 3 | 1.3730563 | 37.36276 | 301351.012 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5051611 | 13.74613 | 110870.045 | 97.70 | | ^1B3g | 2 | 0.6131080 | 16.68352 | 134561.660 | 97.19 | | ^1B3g | 3 | 1.3862702 | 37.72233 | 304251.129 | 96.13 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4827521 | 13.13635 | 105951.837 | 99.25 | | ^3B3g | 2 | 0.6036590 | 16.42640 | 132487.844 | 99.10 | | ^3B3g | 3 | 1.3730549 | 37.36272 | 301350.717 | 98.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5002854 | 13.61346 | 109799.957 | 97.71 | | ^1Au | 2 | 0.5050250 | 13.74243 | 110840.178 | 97.78 | | ^1Au | 3 | 1.8129337 | 49.33244 | 397892.959 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4848466 | 13.19335 | 106411.519 | 99.27 | | ^3Au | 2 | 0.5071273 | 13.79964 | 111301.584 | 99.22 | | ^3Au | 3 | 1.8129233 | 49.33215 | 397890.677 | 0.28 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.0839945103 2 ^1Ag -195.9521130653 3 ^1Ag -195.5906517487 1 ^3Ag -196.1482866208 2 ^3Ag -196.1140629087 3 ^3Ag -195.6848485626 1 ^1B3u -196.4704236564 2 ^1B3u -195.6513162224 3 ^1B3u -195.6176777030 1 ^3B3u -196.4886731826 2 ^3B3u -195.6970850183 3 ^3B3u -195.6272124200 1 ^1B2u -196.4704236564 2 ^1B2u -195.6513162224 3 ^1B2u -195.6176777030 1 ^3B2u -196.4886731826 2 ^3B2u -195.6970850183 3 ^3B2u -195.6272124200 1 ^1B1g -196.0900018899 2 ^1B1g -196.0839950650 3 ^1B1g -195.3862652256 1 ^3B1g -196.1140633002 2 ^3B1g -196.0894584147 3 ^3B1g -195.3987274506 1 ^1B1u -196.4346303796 2 ^1B1u -196.4013630333 3 ^1B1u -195.6760970243 1 ^3B1u -196.4771358696 2 ^3B1u -196.4500690307 3 ^3B1u -195.7206235398 1 ^1B2g -196.4297545256 2 ^1B2g -196.3218076903 3 ^1B2g -195.5486447491 1 ^3B2g -196.4521634234 2 ^3B2g -196.3312566588 3 ^3B2g -195.5618593419 1 ^1B3g -196.4297544928 2 ^1B3g -196.3218075533 3 ^1B3g -195.5486454329 1 ^3B3g -196.4521634998 2 ^3B3g -196.3312565530 3 ^3B3g -195.5618606855 1 ^1Au -196.4346301718 2 ^1Au -196.4298905762 3 ^1Au -195.1219818597 1 ^3Au -196.4500690307 2 ^3Au -196.4277882569 3 ^3Au -195.1219922560 Total SCF energy: -196.4599159807 Total RSTAR energy: -196.9349155926 Total CCSD energy: -196.9370720942 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8485812 | 23.09107 | 186242.046 | 97.98 | | ^1Ag | 2 | 0.9895620 | 26.92735 | 217183.749 | 97.48 | | ^1Ag | 3 | 1.2363204 | 33.64199 | 271340.967 | 0.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7847693 | 21.35466 | 172236.959 | 99.48 | | ^3Ag | 2 | 0.8193715 | 22.29623 | 179831.263 | 99.35 | | ^3Ag | 3 | 1.2483289 | 33.96876 | 273976.519 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4710686 | 12.81843 | 103387.607 | 96.96 | | ^1B3u | 2 | 1.2652461 | 34.42910 | 277689.419 | 2.60 | | ^1B3u | 3 | 1.2818098 | 34.87982 | 281324.738 | 92.34 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4522977 | 12.30765 | 99267.870 | 99.09 | | ^3B3u | 2 | 1.2159770 | 33.08842 | 266876.093 | 0.60 | | ^3B3u | 3 | 1.2371210 | 33.66378 | 271516.678 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4710686 | 12.81843 | 103387.607 | 96.96 | | ^1B2u | 2 | 1.2652461 | 34.42910 | 277689.419 | 2.60 | | ^1B2u | 3 | 1.2818098 | 34.87982 | 281324.738 | 92.34 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4522977 | 12.30765 | 99267.870 | 99.09 | | ^3B2u | 2 | 1.2159770 | 33.08842 | 266876.093 | 0.60 | | ^3B2u | 3 | 1.2371210 | 33.66378 | 271516.678 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8432106 | 22.94493 | 185063.334 | 97.65 | | ^1B1g | 2 | 0.8485815 | 23.09108 | 186242.116 | 97.32 | | ^1B1g | 3 | 1.2363211 | 33.64201 | 271341.108 | 0.25 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8193720 | 22.29625 | 179831.372 | 99.35 | | ^3B1g | 2 | 0.8432605 | 22.94629 | 185074.290 | 99.24 | | ^3B1g | 3 | 1.1963804 | 32.55517 | 262575.154 | 0.12 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5008120 | 13.62779 | 109915.523 | 97.42 | | ^1B1u | 2 | 0.5348788 | 14.55479 | 117392.333 | 97.23 | | ^1B1u | 3 | 1.2647289 | 34.41502 | 277575.908 | 90.39 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4579452 | 12.46132 | 100507.352 | 99.35 | | ^3B1u | 2 | 0.4857692 | 13.21845 | 106614.019 | 99.28 | | ^3B1u | 3 | 1.2179804 | 33.14293 | 267315.789 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5063306 | 13.77796 | 111126.728 | 97.46 | | ^1B2g | 2 | 0.6153639 | 16.74490 | 135056.774 | 96.97 | | ^1B2g | 3 | 1.2745833 | 34.68318 | 279738.704 | 1.60 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4839579 | 13.16916 | 106216.483 | 99.25 | | ^3B2g | 2 | 0.6059151 | 16.48779 | 132982.989 | 99.13 | | ^3B2g | 3 | 1.2534521 | 34.10817 | 275100.943 | 1.70 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5063306 | 13.77796 | 111126.728 | 97.46 | | ^1B3g | 2 | 0.6153639 | 16.74490 | 135056.774 | 96.97 | | ^1B3g | 3 | 1.2745833 | 34.68318 | 279738.704 | 1.60 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4839579 | 13.16916 | 106216.483 | 99.25 | | ^3B3g | 2 | 0.6059151 | 16.48779 | 132982.989 | 99.13 | | ^3B3g | 3 | 1.2534521 | 34.10817 | 275100.942 | 1.70 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5008119 | 13.62778 | 109915.505 | 97.42 | | ^1Au | 2 | 0.5056549 | 13.75957 | 110978.413 | 97.54 | | ^1Au | 3 | 1.2999682 | 35.37393 | 285310.029 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4857692 | 13.21845 | 106614.019 | 99.28 | | ^3Au | 2 | 0.5080740 | 13.82540 | 111509.363 | 99.22 | | ^3Au | 3 | 1.2550428 | 34.15145 | 275450.055 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.0884908848 2 ^1Ag -195.9475101140 3 ^1Ag -195.7007516701 1 ^3Ag -196.1523027574 2 ^3Ag -196.1177005623 3 ^3Ag -195.6887432120 1 ^1B3u -196.4660034897 2 ^1B3u -195.6718259951 3 ^1B3u -195.6552622595 1 ^3B3u -196.4847743944 2 ^3B3u -195.7210951338 3 ^3B3u -195.6999510718 1 ^1B2u -196.4660034897 2 ^1B2u -195.6718259951 3 ^1B2u -195.6552622595 1 ^3B2u -196.4847743944 2 ^3B2u -195.7210951338 3 ^3B2u -195.6999510718 1 ^1B1g -196.0938614936 2 ^1B1g -196.0884905693 3 ^1B1g -195.7007510256 1 ^3B1g -196.1177000679 2 ^3B1g -196.0938115745 3 ^3B1g -195.7406916503 1 ^1B1u -196.4362601174 2 ^1B1u -196.4021932634 3 ^1B1u -195.6723431889 1 ^3B1u -196.4791269005 2 ^3B1u -196.4513028759 3 ^3B1u -195.7190917307 1 ^1B2g -196.4307414594 2 ^1B2g -196.3217081471 3 ^1B2g -195.6624887619 1 ^3B2g -196.4531141845 2 ^3B2g -196.3311570063 3 ^3B2g -195.6836199602 1 ^1B3g -196.4307414593 2 ^1B3g -196.3217081473 3 ^1B3g -195.6624887619 1 ^3B3g -196.4531141847 2 ^3B3g -196.3311570063 3 ^3B3g -195.6836199606 1 ^1Au -196.4362601998 2 ^1Au -196.4314172352 3 ^1Au -195.6371039376 1 ^3Au -196.4513028759 2 ^3Au -196.4289980467 3 ^3Au -195.6820292875 Total SCF energy: -196.4599159807 Total RSTAR energy: -196.9370720942 Total CC3 energy: -196.9462052912 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8492451 | 23.10913 | 186387.756 | 97.58 | | ^1Ag | 2 | 0.9880052 | 26.88499 | 216842.078 | 96.52 | | ^1Ag | 3 | 1.0383282 | 28.25435 | 227886.706 | 0.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7873225 | 21.42413 | 172797.309 | 99.39 | | ^3Ag | 2 | 0.8209816 | 22.34005 | 180184.632 | 99.21 | | ^3Ag | 3 | 1.0709556 | 29.14218 | 235047.584 | 0.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4733499 | 12.88051 | 103888.288 | 96.15 | | ^1B3u | 2 | 1.0468688 | 28.48675 | 229761.142 | 0.06 | | ^1B3u | 3 | 1.1670442 | 31.75689 | 256136.586 | 3.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4552003 | 12.38663 | 99904.918 | 98.83 | | ^3B3u | 2 | 1.0153577 | 27.62929 | 222845.264 | 0.05 | | ^3B3u | 3 | 1.0548147 | 28.70297 | 231505.060 | 1.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4733499 | 12.88051 | 103888.288 | 96.15 | | ^1B2u | 2 | 1.0468688 | 28.48675 | 229761.142 | 0.06 | | ^1B2u | 3 | 1.1670442 | 31.75689 | 256136.586 | 3.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4552003 | 12.38663 | 99904.918 | 98.83 | | ^3B2u | 2 | 1.0153577 | 27.62929 | 222845.264 | 0.05 | | ^3B2u | 3 | 1.0548147 | 28.70297 | 231505.060 | 1.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8443834 | 22.97684 | 185320.739 | 97.13 | | ^1B1g | 2 | 0.8492455 | 23.10915 | 186387.842 | 96.69 | | ^1B1g | 3 | 1.0383283 | 28.25435 | 227886.709 | 0.18 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8209800 | 22.34000 | 180184.286 | 99.21 | | ^3B1g | 2 | 0.8443693 | 22.97646 | 185317.637 | 99.06 | | ^3B1g | 3 | 0.9932601 | 27.02798 | 217995.401 | 0.45 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5026401 | 13.67753 | 110316.749 | 96.91 | | ^1B1u | 2 | 0.5363367 | 14.59446 | 117712.300 | 96.63 | | ^1B1u | 3 | 1.1019518 | 29.98563 | 241850.455 | 0.99 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4608648 | 12.54077 | 101148.121 | 99.22 | | ^3B1u | 2 | 0.4882095 | 13.28486 | 107149.598 | 99.13 | | ^3B1u | 3 | 1.0892536 | 29.64010 | 239063.536 | 3.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5077983 | 13.81790 | 111448.853 | 96.96 | | ^1B2g | 2 | 0.6167930 | 16.78379 | 135370.420 | 96.14 | | ^1B2g | 3 | 1.0464377 | 28.47502 | 229666.521 | 0.08 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4858570 | 13.22084 | 106633.289 | 99.10 | | ^3B2g | 2 | 0.6081544 | 16.54872 | 133474.451 | 98.88 | | ^3B2g | 3 | 1.0276325 | 27.96330 | 225539.260 | 0.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5077983 | 13.81790 | 111448.853 | 96.96 | | ^1B3g | 2 | 0.6167930 | 16.78379 | 135370.420 | 96.14 | | ^1B3g | 3 | 1.0464377 | 28.47502 | 229666.521 | 0.08 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4858570 | 13.22084 | 106633.289 | 99.10 | | ^3B3g | 2 | 0.6081544 | 16.54872 | 133474.451 | 98.88 | | ^3B3g | 3 | 1.0276325 | 27.96330 | 225539.260 | 0.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5026360 | 13.67742 | 110315.859 | 96.91 | | ^1Au | 2 | 0.5076496 | 13.81385 | 111416.212 | 97.05 | | ^1Au | 3 | 1.0647185 | 28.97246 | 233678.700 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4882125 | 13.28494 | 107150.249 | 99.13 | | ^3Au | 2 | 0.5102645 | 13.88500 | 111990.111 | 99.06 | | ^3Au | 3 | 1.0163099 | 27.65520 | 223054.233 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.0969601817 2 ^1Ag -195.9582000794 3 ^1Ag -195.9078770501 1 ^3Ag -196.1588828117 2 ^3Ag -196.1252236949 3 ^3Ag -195.8752496900 1 ^1B3u -196.4728554196 2 ^1B3u -195.8993364905 3 ^1B3u -195.7791611220 1 ^3B3u -196.4910049858 2 ^3B3u -195.9308475517 3 ^3B3u -195.8913906165 1 ^1B2u -196.4728554196 2 ^1B2u -195.8993364905 3 ^1B2u -195.7791611220 1 ^3B2u -196.4910049858 2 ^3B2u -195.9308475517 3 ^3B2u -195.8913906165 1 ^1B1g -196.1018218652 2 ^1B1g -196.0969597872 3 ^1B1g -195.9078770362 1 ^3B1g -196.1252252678 2 ^3B1g -196.1018360015 3 ^3B1g -195.9529451497 1 ^1B1u -196.4435651920 2 ^1B1u -196.4098685835 3 ^1B1u -195.8442535260 1 ^3B1u -196.4853405359 2 ^3B1u -196.4579957948 3 ^3B1u -195.8569516661 1 ^1B2g -196.4384069505 2 ^1B2g -196.3294122704 3 ^1B2g -195.8997676158 1 ^3B2g -196.4603482730 2 ^3B2g -196.3380509371 3 ^3B2g -195.9185727999 1 ^1B3g -196.4384069505 2 ^1B3g -196.3294122704 3 ^1B3g -195.8997676158 1 ^3B3g -196.4603482730 2 ^3B3g -196.3380509371 3 ^3B3g -195.9185727999 1 ^1Au -196.4435692489 2 ^1Au -196.4385556715 3 ^1Au -195.8814867835 1 ^3Au -196.4579928317 2 ^3Au -196.4359407979 3 ^3Au -195.9298954181 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11788.321 3031.773 Date and time (Linux) : Wed Oct 9 12:21:56 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 16 minutes 29 seconds Total wall time used in DALTON: 50 minutes 32 seconds Date and time (Linux) : Wed Oct 9 12:21:56 2019 Host name : nazare077.cluster