************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 10:07:28 2019 Host name : nazare073.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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 0.80000000 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 0.8000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000 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: 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.809721 0.000000 1.000000 0.000000 IC 6.809721 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 74214.35 MHz ( 2.475524 cm-1) @ Nuclear repulsion energy : 50.625000000000 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 0.36 seconds Total CPU time used in HERMIT: 0.38 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 -26.441656 -2.189683 -0.683623 Huckel EHT eigenvalues for symmetry : 2 -0.925118 Huckel EHT eigenvalues for symmetry : 3 -0.925118 Huckel EHT eigenvalues for symmetry : 5 -26.426873 -1.293692 -0.334873 Huckel EHT eigenvalues for symmetry : 6 -0.534882 Huckel EHT eigenvalues for symmetry : 7 -0.534882 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:07:28 2019 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -197.236112774 5.14D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975017 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.928137467 1.25D+00 -6.92D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968248 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -197.978869716 3.69D-01 -5.07D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.980146 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -197.983524967 6.64D-02 -4.66D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976427 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -197.983758348 7.04D-03 -2.33D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.977005 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -197.983760714 7.25D-04 -2.37D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976944 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -197.983760742 1.18D-04 -2.89D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976949 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -197.983760743 7.38D-06 -7.50D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976948 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -197.983760743 7.06D-07 -3.35D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.983760743195 7.06D-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 -26.37560867 -2.48144929 -1.00828192 0.69354527 0.81270022 1.83855101 2.70900716 3.41166679 4.79579348 6.57521600 7.94581045 8.67698395 9.19563705 11.99025811 14.22343803 22.02199682 2 B3u -1.13774355 0.74625936 2.25775289 3.73847585 6.87289750 6.88834963 8.79390865 9.64040900 3 B2u -1.13774355 0.74625936 2.25775289 3.73847585 6.87289750 6.88834963 8.79390865 9.64040900 4 B1g 1.83855101 6.57521600 8.67698395 5 B1u -26.37167299 -1.27424820 0.58909055 1.31237261 1.57216613 2.62791373 3.25633573 3.84585410 7.80946363 8.32064219 8.88922869 9.12025543 10.79322278 16.14875113 22.43977869 34.61663962 6 B2g -0.41775462 0.97959930 3.30808645 4.62543270 7.68570268 8.53469971 9.70270353 11.69283309 7 B3g -0.41775462 0.97959930 3.30808645 4.62543270 7.68570268 8.53469971 9.70270353 11.69283309 8 Au 2.62791373 8.88922869 9.12025543 E(LUMO) : 0.58909055 au (symmetry 5) - E(HOMO) : -0.41775462 au (symmetry 7) ------------------------------------------ gap : 1.00684517 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.156 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.983760743195 @ Nuclear repulsion: 50.625000000000 @ Electronic energy: -248.608760743195 @ Final gradient norm: 0.000000706408 Date and time (Linux) : Wed Oct 9 10:07:28 2019 Host name : nazare073.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 0.7032 -0.0261 0.0136 0.0430 0.0322 0.0000 -0.2221 2 F :s -0.0104 0.5841 0.3036 -0.1616 0.0772 0.0000 -1.1095 3 F :s 0.0055 -0.0052 -0.0169 -0.5041 0.0138 -0.0000 0.6389 4 F :s 0.0007 -0.1255 0.1837 1.9118 0.2268 -0.0000 -0.8953 5 F :pz -0.0078 -0.3792 0.6838 -0.1527 -0.0999 0.0000 0.4839 6 F :pz 0.0050 0.0721 -0.0491 -0.1020 -0.6716 -0.0000 -1.1710 7 F :pz 0.0027 0.1093 -0.1048 -0.0706 1.3163 -0.0000 0.7312 8 F :dxx 0.0007 -0.0038 0.0032 -0.0478 -0.0101 -0.0001 0.0805 9 F :dyy 0.0007 -0.0038 0.0032 -0.0478 -0.0101 0.0001 0.0805 10 F :dzz 0.0011 0.0152 -0.0155 -0.0592 0.0249 -0.0000 0.0830 11 F :dxx 0.0017 -0.0085 -0.0020 -0.3628 0.0221 -0.3049 0.7009 12 F :dyy 0.0017 -0.0085 -0.0020 -0.3628 0.0221 0.3049 0.7009 13 F :dzz 0.0009 0.0125 -0.0253 -0.3880 -0.0097 -0.0000 0.0701 14 F :fxxz -0.0002 0.0004 -0.0024 -0.0007 0.0495 0.0061 0.0635 15 F :fyyz -0.0002 0.0004 -0.0024 -0.0007 0.0495 -0.0061 0.0635 16 F :fzzz 0.0001 -0.0064 0.0039 0.0091 0.0484 -0.0000 0.0864 Orbital 8 9 10 11 12 13 1 F :s 0.6170 -0.3501 0.0000 0.3288 0.0000 0.2411 2 F :s 2.7197 -1.3937 0.0000 1.2674 0.0000 0.7525 3 F :s -0.6657 -0.0766 -0.0000 -0.4702 -0.0000 -0.5368 4 F :s 0.2088 0.7368 -0.0000 -0.0085 -0.0000 0.1259 5 F :pz 1.0528 1.9799 -0.0000 -0.5258 -0.0000 -0.1711 6 F :pz -1.8413 -3.2758 0.0000 1.3065 0.0000 -3.3615 7 F :pz 0.1887 -0.4654 -0.0000 -0.2652 -0.0000 0.4962 8 F :dxx -0.1040 0.0275 0.0583 0.1200 0.4034 -0.0550 9 F :dyy -0.1040 0.0275 -0.0583 0.1200 -0.4034 -0.0550 10 F :dzz -0.0869 0.0335 -0.0000 -0.5280 0.0000 -0.0558 11 F :dxx -0.4569 -0.1351 -0.0843 -0.3736 -0.1708 -0.2067 12 F :dyy -0.4569 -0.1351 0.0843 -0.3736 0.1708 -0.2067 13 F :dzz -0.8192 0.5294 -0.0000 0.0518 -0.0000 0.0128 14 F :fxxz 0.1208 0.1841 -0.3064 -0.1956 0.0498 0.5639 15 F :fyyz 0.1208 0.1841 0.3064 -0.1956 -0.0498 0.5639 16 F :fzzz 0.1344 0.3036 -0.0000 -0.1052 -0.0000 0.5647 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6862 -0.1539 0.1312 -2.4142 -0.0000 -0.4572 0.0186 2 F :px -0.0135 -0.8117 0.3472 3.9249 -0.0000 0.0148 3.1315 3 F :px -0.0984 0.8115 -0.1567 0.2491 0.0000 0.1954 -0.3846 4 F :dxz -0.0192 0.0141 0.0164 0.0246 -0.0000 -0.4227 -0.1477 5 F :dxz -0.0308 0.0351 0.6314 0.0562 0.0000 0.2732 0.0782 6 F :fxxx -0.0009 0.0589 -0.0184 -0.2861 -0.1385 -0.0209 -0.5559 7 F :fxyy -0.0009 0.0589 -0.0184 -0.2861 0.4155 -0.0209 -0.5559 8 F :fxzz 0.0076 0.0537 -0.0111 -0.3126 0.0000 0.3323 -0.4423 Orbital 8 1 F :px -0.2185 2 F :px 0.3217 3 F :px 0.0709 4 F :dxz 0.7249 5 F :dxz -0.3925 6 F :fxxx -0.1374 7 F :fxyy -0.1374 8 F :fxzz 0.2589 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6862 -0.1539 0.1312 -2.4142 0.0000 -0.4572 0.0186 2 F :py -0.0135 -0.8117 0.3472 3.9249 0.0000 0.0148 3.1315 3 F :py -0.0984 0.8115 -0.1567 0.2491 -0.0000 0.1954 -0.3846 4 F :dyz -0.0192 0.0141 0.0164 0.0246 0.0000 -0.4227 -0.1477 5 F :dyz -0.0308 0.0351 0.6314 0.0562 -0.0000 0.2732 0.0782 6 F :fxxy -0.0009 0.0589 -0.0184 -0.2861 0.4155 -0.0209 -0.5559 7 F :fyyy -0.0009 0.0589 -0.0184 -0.2861 -0.1385 -0.0209 -0.5559 8 F :fyzz 0.0076 0.0537 -0.0111 -0.3126 -0.0000 0.3323 -0.4423 Orbital 8 1 F :py -0.2185 2 F :py 0.3217 3 F :py 0.0709 4 F :dyz 0.7249 5 F :dyz -0.3925 6 F :fxxy -0.1374 7 F :fyyy -0.1374 8 F :fyzz 0.2589 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0001 -0.1166 0.8068 2 F :dxy 0.6098 0.1686 -0.3416 3 F :fxyz -0.0122 0.6128 0.0996 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7027 0.0038 -0.0499 0.0307 0.0136 0.0000 -0.1240 2 F :s -0.0131 0.6672 -0.4576 0.0892 -0.4409 0.0000 -0.2622 3 F :s 0.0045 -0.0013 0.0775 0.7202 -0.6463 0.0000 -1.0902 4 F :s -0.0011 0.1270 -5.2726 -9.2044 10.4924 -0.0000 2.8689 5 F :pz -0.0071 0.2929 0.0304 0.4794 0.6501 -0.0000 1.2450 6 F :pz 0.0099 -0.0263 0.2019 0.6751 -0.6814 0.0000 0.5260 7 F :pz 0.0034 -0.0641 2.8974 2.4576 -3.7938 0.0000 -0.4786 8 F :dxx 0.0007 0.0024 0.0040 0.0565 -0.0640 0.0033 -0.0929 9 F :dyy 0.0007 0.0024 0.0040 0.0565 -0.0640 -0.0033 -0.0929 10 F :dzz 0.0012 -0.0035 0.0083 0.0540 -0.0196 -0.0000 -0.0737 11 F :dxx 0.0014 0.0060 0.1013 0.5259 -0.6054 -0.4364 -0.5988 12 F :dyy 0.0014 0.0060 0.1013 0.5259 -0.6054 0.4364 -0.5988 13 F :dzz 0.0002 -0.0096 -0.1060 0.5170 -0.0310 0.0000 -1.5639 14 F :fxxz -0.0002 0.0002 0.0060 -0.0388 0.0234 0.0026 0.0707 15 F :fyyz -0.0002 0.0002 0.0060 -0.0388 0.0234 -0.0026 0.0707 16 F :fzzz -0.0005 0.0021 0.0248 -0.0165 -0.0365 -0.0000 0.0893 Orbital 8 9 10 11 12 1 F :s -0.4379 0.1986 0.0199 0.0000 0.0000 2 F :s -2.2350 0.9735 0.1373 0.0000 0.0000 3 F :s 1.2467 1.3051 -0.3488 0.0000 -0.0000 4 F :s -8.8180 -0.7898 1.6231 -0.0000 0.0000 5 F :pz 0.6427 1.3682 -1.6075 -0.0000 0.0000 6 F :pz -0.4181 -3.3973 3.0776 0.0000 -0.0000 7 F :pz 2.4889 -0.8310 -0.0414 0.0000 -0.0000 8 F :dxx 0.1255 0.1636 0.0564 0.4049 0.0955 9 F :dyy 0.1255 0.1636 0.0564 -0.4049 -0.0955 10 F :dzz 0.1166 0.0401 -0.0291 -0.0000 -0.0000 11 F :dxx 1.2725 0.3934 -0.3984 -0.2185 -0.2116 12 F :dyy 1.2725 0.3934 -0.3984 0.2185 0.2116 13 F :dzz 0.6516 1.7217 -0.2912 0.0000 0.0000 14 F :fxxz 0.0445 -0.1488 0.0864 -0.0903 0.4532 15 F :fyyz 0.0445 -0.1488 0.0864 0.0903 -0.4532 16 F :fzzz 0.0494 -0.2503 -0.4537 -0.0000 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7765 -0.2567 -0.9099 -2.5485 0.0000 -0.2548 -0.7971 2 F :px 0.0178 -0.8091 0.7106 5.0190 0.0000 -0.8332 5.1994 3 F :px 0.1689 1.7464 -0.6695 0.2700 0.0000 0.7291 -0.1582 4 F :dxz 0.0046 0.0123 -0.0161 0.0175 -0.0000 0.5387 0.3621 5 F :dxz 0.0018 -0.0966 1.4320 -1.0341 0.0000 -1.1420 -1.2406 6 F :fxxx 0.0011 0.0532 -0.0724 -0.3038 -0.1510 0.2028 -0.6613 7 F :fxyy 0.0011 0.0532 -0.0724 -0.3038 0.4529 0.2028 -0.6613 8 F :fxzz 0.0010 0.0692 -0.1531 -0.3280 -0.0000 0.6346 -0.2639 Orbital 8 1 F :px 0.5440 2 F :px -1.5040 3 F :px -0.3216 4 F :dxz 0.6073 5 F :dxz 1.1155 6 F :fxxx 0.1570 7 F :fxyy 0.1570 8 F :fxzz -0.7855 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7765 -0.2567 -0.9099 -2.5485 -0.0000 -0.2548 -0.7971 2 F :py 0.0178 -0.8091 0.7106 5.0190 0.0000 -0.8332 5.1994 3 F :py 0.1689 1.7464 -0.6695 0.2700 -0.0000 0.7291 -0.1582 4 F :dyz 0.0046 0.0123 -0.0161 0.0175 -0.0000 0.5387 0.3621 5 F :dyz 0.0018 -0.0966 1.4320 -1.0341 -0.0000 -1.1420 -1.2406 6 F :fxxy 0.0011 0.0532 -0.0724 -0.3038 0.4529 0.2028 -0.6613 7 F :fyyy 0.0011 0.0532 -0.0724 -0.3038 -0.1510 0.2028 -0.6613 8 F :fyzz 0.0010 0.0692 -0.1531 -0.3280 0.0000 0.6346 -0.2639 Orbital 8 1 F :py 0.5440 2 F :py -1.5040 3 F :py -0.3216 4 F :dyz 0.6073 5 F :dyz 1.1155 6 F :fxxy 0.1570 7 F :fyyy 0.1570 8 F :fyzz -0.7855 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0067 -0.8098 -0.1910 2 F :dxy 0.8729 0.4369 0.4233 3 F :fxyz -0.0052 0.1805 -0.9064 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:07:28 2019 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -198.4951156457267700 Iter. 1: Coupled cluster CC2 energy : -198.4950849631282495 Iter. 2: Coupled cluster CC2 energy : -198.4968905628379900 Iter. 3: Coupled cluster CC2 energy : -198.4970304671646204 Iter. 4: Coupled cluster CC2 energy : -198.4970030105544083 Iter. 5: Coupled cluster CC2 energy : -198.4970018014491302 Iter. 6: Coupled cluster CC2 energy : -198.4970021075625937 Iter. 7: Coupled cluster CC2 energy : -198.4970021423350772 Iter. 8: Coupled cluster CC2 energy : -198.4970021358577696 CC2 energy converged to within 0.10D-07 is -198.497002135858 Final 2-norm of the CC vector function: 4.68886634D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.9837607432 Total MP2 energy: -198.4951156457 Total CC2 energy: -198.4970021359 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9590068864 26.0959048458 2 1.0607846860 28.8654196545 3 1.2538946406 34.1202088233 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.537995249460124 @@ 1 2 -197.436217449868849 @@ 1 3 -197.243107495288768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution : 2.0787 % ||T1||/||T2|| : 6.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.697181 | | 7 7 | 1 1 | 89 | | -0.697181 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.041255 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.041255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2107 % Double Excitation Contribution : 2.7893 % ||T1||/||T2|| : 5.9035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.665492 | | 7 7 | 1 1 | 89 | | 0.665492 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.042414 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.069055 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0676 % Double Excitation Contribution : 2.9324 % ||T1||/||T2|| : 5.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.954183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.036252 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.048733 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.048733 | | 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.036415 | | 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.036415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034248 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8949049255 24.3516017591 2 0.9316053076 25.3502699581 3 1.1827682381 32.1847609580 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.602097210361251 @@ 1 2 -197.565396828221481 @@ 1 3 -197.314233897767252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3817 % Double Excitation Contribution (+/-): 0.2942 % / 0.3241 % ||T1||/||T2|| : 12.6783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.683445 | | 7 7 | 1 1 | 89 | | 0.683445 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2510 % Double Excitation Contribution (+/-): 0.2243 % / 0.5246 % ||T1||/||T2|| : 11.5117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.698481 | | 7 7 | 1 1 | 89 | | 0.698481 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0683 % Double Excitation Contribution (+/-): 0.3060 % / 0.6257 % ||T1||/||T2|| : 10.3116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.947468 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.023490 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.023490 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.021693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019305 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6054384648 16.4748186824 2 1.1538747754 31.3985298435 3 1.2881743526 35.0530072386 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.891563671014040 @@ 2 2 -197.343127360459391 @@ 2 3 -197.208827783235108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9175 % Double Excitation Contribution : 3.0825 % ||T1||/||T2|| : 5.6072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.980390 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.047194 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.070258 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040131 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061159 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040875 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.036387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196893 Printed all double excitations greater than 0.035114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0029 % Double Excitation Contribution : 1.9971 % ||T1||/||T2|| : 7.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.896194 | | 5 6 | 3 1 | 54 | | 0.380699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 3 | 10 34 | 2254 | -0.012725 | | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.011331 | | 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.005904 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.005700 | | 8 1 7 1 | 1 9 1 2 | 66 22 | 1494 | 0.012863 | | 4 3 3 3 | 1 3 1 1 | 35 49 | 3299 | 0.012725 | | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.007026 | | 2 5 1 5 | 4 6 3 2 | 18 73 | 4914 | -0.007192 | | 2 5 1 5 | 4 7 1 2 | 4 74 | 4968 | -0.006325 | | 2 5 1 5 | 2 7 3 2 | 16 74 | 4980 | -0.014837 | | 2 5 1 5 | 3 8 3 2 | 17 75 | 5049 | 0.006764 | | 2 5 1 5 | 6 8 3 2 | 20 75 | 5052 | 0.006606 | | 2 5 1 5 | 3 9 1 2 | 3 76 | 5103 | 0.007911 | | 2 5 1 5 | 4 9 1 2 | 4 76 | 5104 | -0.013895 | | 2 5 1 5 | 3 9 3 2 | 17 76 | 5117 | 0.024159 | | 2 5 1 5 | 4 9 3 2 | 18 76 | 5118 | 0.009766 | | 2 5 1 5 | 2 11 3 2 | 16 78 | 5252 | 0.006015 | | 2 5 1 5 | 3 11 3 2 | 17 78 | 5253 | 0.010234 | | 2 5 1 5 | 6 11 3 2 | 20 78 | 5256 | -0.008168 | | 2 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.015117 | | 2 5 1 5 | 4 12 1 2 | 4 79 | 5308 | 0.006996 | | 2 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.014144 | | 2 5 1 5 | 4 12 2 2 | 11 79 | 5315 | 0.006477 | | 1 5 2 5 | 12 10 1 1 | 33 63 | 4249 | -0.006258 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.021764 | | 1 5 2 5 | 11 6 1 2 | 32 73 | 4928 | 0.006373 | | 1 5 2 5 | 2 7 1 2 | 23 74 | 4987 | -0.009835 | | 1 5 2 5 | 9 8 1 2 | 30 75 | 5062 | 0.008732 | | 1 5 2 5 | 10 8 1 2 | 31 75 | 5063 | 0.010536 | | 1 5 2 5 | 3 9 1 2 | 24 76 | 5124 | 0.020755 | | 1 5 2 5 | 4 9 1 2 | 25 76 | 5125 | 0.006477 | | 1 5 2 5 | 10 10 1 2 | 31 77 | 5199 | -0.012593 | | 1 5 2 5 | 8 11 1 2 | 29 78 | 5265 | 0.011012 | | 1 5 2 5 | 10 11 1 2 | 31 78 | 5267 | 0.006488 | | 1 5 2 5 | 9 13 1 2 | 30 80 | 5402 | 0.006741 | | 4 5 3 5 | 2 11 1 2 | 36 78 | 5272 | 0.010872 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.007845 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.016376 | | 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.008526 | | 6 5 5 5 | 1 7 2 2 | 45 74 | 5009 | -0.008270 | | 6 5 5 5 | 2 7 2 2 | 46 74 | 5010 | -0.011136 | | 6 5 5 5 | 6 8 1 2 | 43 75 | 5075 | 0.014820 | | 6 5 5 5 | 1 8 2 2 | 45 75 | 5077 | 0.005846 | | 6 5 5 5 | 6 8 2 2 | 50 75 | 5082 | 0.016339 | | 6 5 5 5 | 1 11 1 2 | 38 78 | 5274 | 0.006455 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | 0.010168 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | 0.010264 | | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.024600 | | 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | -0.015231 | | 5 5 6 5 | 1 8 1 2 | 52 75 | 5084 | 0.006164 | | 5 5 6 5 | 6 11 1 2 | 57 78 | 5293 | 0.007950 | | 5 5 6 5 | 8 11 1 2 | 59 78 | 5295 | 0.005681 | | 5 5 6 5 | 5 12 1 2 | 56 79 | 5360 | 0.005673 | | 2 6 1 6 | 3 2 1 1 | 3 83 | 5579 | 0.006595 | | 5 7 6 7 | 5 4 1 1 | 56 92 | 6244 | 0.012593 | | 4 7 1 5 | 1 4 3 2 | 7 48 | 8488 | -0.005999 | | 6 5 1 1 | 5 4 3 3 | 19 32 | 11511 | -0.009105 | | 6 5 1 1 | 6 4 3 3 | 20 32 | 11512 | -0.011400 | | 6 5 1 1 | 7 4 3 3 | 21 32 | 11513 | -0.019265 | | 6 5 1 1 | 6 5 1 3 | 6 33 | 11566 | -0.016635 | | 6 5 1 1 | 3 5 2 3 | 10 33 | 11570 | 0.008119 | | 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.019776 | | 6 5 1 1 | 6 5 3 3 | 20 33 | 11580 | 0.020901 | | 6 5 1 1 | 7 5 3 3 | 21 33 | 11581 | -0.010243 | | 6 5 1 1 | 7 6 1 3 | 7 34 | 11635 | -0.008641 | | 6 5 1 1 | 7 6 2 3 | 14 34 | 11642 | -0.006878 | | 5 5 2 1 | 3 4 1 3 | 24 32 | 11516 | -0.007192 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | 0.019665 | | 5 5 2 1 | 14 4 1 3 | 35 32 | 11527 | 0.014063 | | 5 5 2 1 | 2 5 1 3 | 23 33 | 11583 | -0.006587 | | 5 5 2 1 | 5 5 1 3 | 26 33 | 11586 | -0.015946 | | 5 5 2 1 | 6 5 1 3 | 27 33 | 11587 | 0.017382 | | 5 5 2 1 | 7 5 1 3 | 28 33 | 11588 | -0.009541 | | 5 5 2 1 | 13 6 1 3 | 34 34 | 11662 | -0.005906 | | 8 5 3 1 | 2 4 1 3 | 37 32 | 11529 | 0.010304 | | 2 5 5 1 | 2 4 2 3 | 47 32 | 11539 | -0.021418 | | 2 5 5 1 | 3 4 2 3 | 48 32 | 11540 | -0.006682 | | 2 5 5 1 | 3 5 2 3 | 48 33 | 11608 | -0.009562 | | 2 5 5 1 | 4 5 2 3 | 49 33 | 11609 | -0.010049 | | 2 5 5 1 | 3 6 2 3 | 48 34 | 11676 | 0.010836 | | 1 5 6 1 | 2 4 1 3 | 54 32 | 11546 | -0.016902 | | 1 5 6 1 | 10 5 1 3 | 62 33 | 11622 | 0.006270 | | 1 5 6 1 | 2 6 1 3 | 54 34 | 11682 | -0.005990 | | 1 5 6 1 | 3 6 1 3 | 55 34 | 11683 | 0.007626 | | 6 1 1 5 | 6 10 1 2 | 6 79 | 14694 | 0.010533 | | 6 1 1 5 | 7 10 1 2 | 7 79 | 14695 | 0.006148 | | 5 1 2 5 | 5 10 1 1 | 26 66 | 13830 | 0.009093 | | 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.008486 | | 5 1 2 5 | 13 13 1 2 | 34 82 | 14926 | 0.007116 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.010103 | | 2 1 5 5 | 6 6 1 2 | 44 75 | 14460 | 0.015606 | | 2 1 5 5 | 6 6 2 2 | 51 75 | 14467 | 0.013881 | | 2 1 5 5 | 1 8 2 2 | 46 77 | 14598 | -0.007998 | | 2 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.007156 | | 2 1 5 5 | 3 13 2 2 | 48 82 | 14940 | -0.007073 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | 0.009964 | | 1 1 6 5 | 7 5 1 2 | 59 74 | 14407 | 0.009054 | | 1 1 6 5 | 8 10 1 2 | 60 79 | 14748 | 0.009539 | | 1 1 6 5 | 10 12 1 2 | 62 81 | 14886 | -0.013252 | | 1 1 6 5 | 11 12 1 2 | 63 81 | 14887 | -0.008696 | | 1 1 6 5 | 3 13 1 2 | 55 82 | 14947 | -0.007507 | | 4 1 7 5 | 2 10 1 2 | 67 79 | 14755 | 0.009388 | | 2 2 5 6 | 5 2 2 1 | 50 84 | 15078 | 0.006429 | | 6 3 1 7 | 7 4 2 1 | 14 93 | 15654 | 0.007998 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.006509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.005653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0999 % Double Excitation Contribution : 2.9001 % ||T1||/||T2|| : 5.7863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.958650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 1370 | -0.035666 | | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.048208 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.046855 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | -0.043966 | | 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.035556 | | 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.035818 | | 4 1 7 5 | 1 8 1 1 | 66 64 | 13734 | 0.042343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034059 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5809873820 15.8094708737 2 1.0945547095 29.7843487383 3 1.2571244047 34.2080951748 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.916014753821827 @@ 2 2 -197.402447426383958 @@ 2 3 -197.239877731203990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9738 % Double Excitation Contribution (+/-): 0.3311 % / 0.6951 % ||T1||/||T2|| : 9.8207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.985379 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.033803 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.027622 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3823 % Double Excitation Contribution (+/-): 0.1900 % / 0.4277 % ||T1||/||T2|| : 12.6839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.879234 | | 5 6 | 3 1 | 54 | | 0.411535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 5 1 3 | 2 31 | (-) 2042 | -0.003206 | | 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | -0.004181 | | 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | -0.006023 | | 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.006910 | | 1 1 2 1 | 4 5 1 3 | 25 31 | (+) 2065 | 0.004466 | | 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.006110 | | 4 1 3 1 | 3 9 1 3 | 37 35 | (+) 2349 | 0.003584 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | 0.003725 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | -0.004257 | | 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006057 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004181 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006023 | | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.003767 | | 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.004505 | | 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | -0.004941 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005267 | | 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.005117 | | 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | 0.004992 | | 2 5 1 5 | 2 7 3 2 | 16 74 | (-) 4980 | 0.005067 | | 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.009257 | | 2 5 1 5 | 4 7 3 2 | 18 74 | (+) 4982 | 0.003247 | | 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.003451 | | 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004092 | | 2 5 1 5 | 3 9 3 2 | 17 76 | (-) 5117 | -0.004998 | | 2 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | -0.003344 | | 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | -0.005156 | | 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | 0.004041 | | 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.006281 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | 0.006459 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.007006 | | 2 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | -0.003218 | | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.007039 | | 1 5 2 5 | 2 7 1 2 | 23 74 | (+) 4987 | -0.003427 | | 1 5 2 5 | 2 7 1 2 | 23 74 | (-) 4987 | 0.004313 | | 1 5 2 5 | 9 8 1 2 | 30 75 | (-) 5062 | -0.003798 | | 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | -0.004786 | | 1 5 2 5 | 12 8 1 2 | 33 75 | (+) 5065 | -0.004501 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | 0.007278 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | -0.009496 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (+) 5199 | -0.003403 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | -0.005997 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | 0.005018 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | -0.005331 | | 1 5 2 5 | 10 11 1 2 | 31 78 | (-) 5267 | -0.003188 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | 0.004963 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | -0.005393 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.004328 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.004573 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.006808 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.009364 | | 6 5 5 5 | 7 7 1 2 | 44 74 | (-) 5008 | 0.004045 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | 0.008542 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | -0.007048 | | 6 5 5 5 | 7 8 1 2 | 44 75 | (+) 5076 | -0.003273 | | 6 5 5 5 | 1 8 2 2 | 45 75 | (+) 5077 | 0.004503 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | 0.006053 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | -0.007621 | | 6 5 5 5 | 1 11 1 2 | 38 78 | (-) 5274 | -0.003223 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.004052 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.005979 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.004854 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.005843 | | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.009106 | | 5 5 6 5 | 8 7 1 2 | 59 74 | (-) 5023 | 0.003559 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (+) 5029 | -0.003942 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.006662 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | 0.004389 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | -0.004000 | | 5 5 6 5 | 8 11 1 2 | 59 78 | (+) 5295 | 0.003766 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (+) 6244 | 0.003403 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.005997 | | 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.007672 | | 4 3 1 1 | 3 4 2 3 | 6 18 | (+) 7197 | -0.003829 | | 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.005626 | | 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.004421 | | 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | -0.003631 | | 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.004450 | | 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | 0.008010 | | 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.008208 | | 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.003923 | | 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.009452 | | 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.009367 | | 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.005391 | | 6 5 1 1 | 7 6 1 3 | 7 34 | (-) 11635 | 0.004558 | | 6 5 1 1 | 7 6 2 3 | 14 34 | (-) 11642 | 0.003696 | | 5 5 2 1 | 3 4 1 3 | 24 32 | (-) 11516 | 0.003452 | | 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.009544 | | 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | -0.006657 | | 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.007634 | | 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.007934 | | 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004581 | | 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | 0.004337 | | 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | -0.004958 | | 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.009827 | | 2 5 5 1 | 3 4 2 3 | 48 32 | (-) 11540 | 0.003237 | | 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | 0.004396 | | 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | 0.006082 | | 2 5 5 1 | 3 6 2 3 | 48 34 | (-) 11676 | -0.003788 | | 2 5 5 1 | 5 8 2 3 | 50 36 | (+) 11814 | -0.004090 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006765 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008016 | | 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | -0.005364 | | 1 5 6 1 | 11 5 1 3 | 63 33 | (-) 11623 | -0.003791 | | 1 5 6 1 | 2 6 1 3 | 54 34 | (-) 11682 | 0.003217 | | 1 5 6 1 | 3 6 1 3 | 55 34 | (-) 11683 | -0.004016 | | 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.005212 | | 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | -0.003346 | | 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.003567 | | 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004057 | | 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.004069 | | 5 1 2 5 | 13 13 1 2 | 34 82 | (+) 14926 | 0.003215 | | 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004127 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.004819 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.005758 | | 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | -0.003401 | | 2 1 5 5 | 4 12 2 2 | 49 81 | (-) 14873 | -0.003325 | | 2 1 5 5 | 3 13 2 2 | 48 82 | (-) 14940 | 0.003855 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.007311 | | 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.005030 | | 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004384 | | 1 1 6 5 | 10 12 1 2 | 62 81 | (-) 14886 | 0.003728 | | 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | -0.003905 | | 1 1 6 5 | 3 13 1 2 | 55 82 | (-) 14947 | 0.003694 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004442 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.004513 | | 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.003401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0096 % Double Excitation Contribution (+/-): 0.3078 % / 0.6826 % ||T1||/||T2|| : 9.9985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.555690 | | 2 1 | 1 3 | 15 | | 0.771536 | | 5 6 | 3 1 | 54 | | 0.228669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 1370 | 0.010455 | | 2 1 1 1 | 4 8 2 2 | 11 21 | (-) 1371 | -0.004063 | | 2 1 1 1 | 5 8 2 2 | 12 21 | (+) 1372 | -0.006789 | | 2 1 1 1 | 5 8 2 2 | 12 21 | (-) 1372 | 0.004653 | | 2 1 1 1 | 3 8 3 2 | 17 21 | (+) 1377 | -0.010731 | | 2 1 1 1 | 3 8 3 2 | 17 21 | (-) 1377 | 0.011663 | | 2 1 1 1 | 5 8 3 2 | 19 21 | (+) 1379 | -0.004413 | | 2 1 1 1 | 5 8 3 2 | 19 21 | (-) 1379 | 0.004280 | | 2 1 1 1 | 4 10 2 2 | 11 23 | (+) 1507 | 0.004047 | | 2 1 1 1 | 2 5 1 3 | 2 31 | (+) 2042 | -0.007111 | | 2 1 1 1 | 2 5 1 3 | 2 31 | (-) 2042 | 0.010698 | | 2 1 1 1 | 2 6 2 3 | 9 32 | (+) 2117 | 0.009139 | | 1 1 2 1 | 2 5 1 3 | 23 31 | (+) 2063 | -0.006646 | | 1 1 2 1 | 2 5 1 3 | 23 31 | (-) 2063 | 0.006567 | | 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.005577 | | 1 1 2 1 | 4 5 1 3 | 25 31 | (-) 2065 | 0.004992 | | 1 1 2 1 | 2 7 1 3 | 23 33 | (-) 2199 | -0.004255 | | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.016391 | | 6 1 5 1 | 1 8 1 2 | 38 21 | (+) 1398 | -0.006445 | | 6 1 5 1 | 1 8 1 2 | 38 21 | (-) 1398 | 0.006777 | | 6 1 5 1 | 2 8 1 2 | 39 21 | (+) 1399 | -0.004618 | | 6 1 5 1 | 2 8 1 2 | 39 21 | (-) 1399 | -0.011464 | | 6 1 5 1 | 3 8 1 2 | 40 21 | (+) 1400 | -0.009397 | | 6 1 5 1 | 7 4 2 3 | 51 30 | (-) 2023 | 0.008230 | | 6 1 5 1 | 1 5 1 3 | 38 31 | (-) 2078 | 0.004420 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | -0.012410 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | 0.014126 | | 6 1 5 1 | 6 8 2 3 | 50 34 | (+) 2294 | 0.004049 | | 5 1 6 1 | 2 11 1 1 | 53 11 | (+) 733 | 0.004643 | | 5 1 6 1 | 4 11 1 1 | 55 11 | (+) 735 | 0.007443 | | 5 1 6 1 | 1 7 1 2 | 52 20 | (-) 1344 | 0.005572 | | 5 1 6 1 | 14 7 1 2 | 65 20 | (-) 1357 | 0.011909 | | 5 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | -0.015851 | | 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | 0.018176 | | 5 1 6 1 | 3 8 1 2 | 54 21 | (+) 1414 | -0.005240 | | 5 1 6 1 | 3 8 1 2 | 54 21 | (-) 1414 | 0.005185 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | -0.015109 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | 0.017214 | | 5 1 6 1 | 10 8 1 2 | 61 21 | (-) 1421 | 0.004612 | | 5 1 6 1 | 12 4 1 3 | 63 30 | (-) 2035 | 0.009125 | | 8 1 7 1 | 2 11 1 1 | 67 11 | (+) 747 | 0.003987 | | 8 1 7 1 | 1 7 1 2 | 66 20 | (-) 1358 | 0.008066 | | 6 3 5 3 | 4 2 2 1 | 48 48 | (-) 3244 | 0.004255 | | 2 5 1 5 | 4 10 1 1 | 4 63 | (+) 4220 | 0.005473 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.007239 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (-) 4967 | 0.004021 | | 2 5 1 5 | 2 7 3 2 | 16 74 | (+) 4980 | 0.005707 | | 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.004998 | | 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.004320 | | 2 5 1 5 | 3 8 3 2 | 17 75 | (-) 5049 | -0.003988 | | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.006866 | | 1 5 2 5 | 9 8 1 2 | 30 75 | (+) 5062 | -0.007733 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.004419 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.005109 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.006322 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.004981 | | 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.004952 | | 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.004517 | | 3 1 2 3 | 6 3 1 1 | 15 27 | (+) 7593 | 0.006522 | | 2 7 3 5 | 3 3 1 2 | 19 47 | (+) 8457 | 0.008530 | | 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.004557 | | 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.004800 | | 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.004534 | | 2 5 5 1 | 1 3 2 3 | 46 31 | (-) 11470 | -0.004045 | | 6 1 1 5 | 1 9 1 1 | 1 65 | (-) 13737 | -0.004293 | | 6 1 1 5 | 4 9 2 1 | 11 65 | (-) 13747 | 0.007456 | | 6 1 1 5 | 4 9 3 1 | 18 65 | (-) 13754 | 0.007958 | | 6 1 1 5 | 4 11 2 1 | 11 67 | (-) 13883 | 0.005257 | | 6 1 1 5 | 3 6 1 2 | 3 75 | (-) 14419 | 0.010956 | | 6 1 1 5 | 3 6 2 2 | 10 75 | (-) 14426 | 0.009698 | | 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.009151 | | 5 1 2 5 | 10 9 1 2 | 31 78 | (-) 14651 | -0.004795 | | 8 1 3 5 | 3 9 1 1 | 38 65 | (-) 13774 | 0.011180 | | 2 1 5 5 | 3 9 1 1 | 41 65 | (-) 13777 | 0.004471 | | 2 1 5 5 | 6 9 2 1 | 51 65 | (-) 13787 | 0.005956 | | 2 1 5 5 | 7 9 2 1 | 52 65 | (+) 13788 | 0.009134 | | 2 1 5 5 | 7 9 2 1 | 52 65 | (-) 13788 | -0.013862 | | 2 1 5 5 | 5 5 1 2 | 43 74 | (-) 14391 | 0.004566 | | 2 1 5 5 | 7 5 1 2 | 45 74 | (-) 14393 | 0.007632 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.011620 | | 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.011805 | | 2 1 5 5 | 7 6 1 2 | 45 75 | (-) 14461 | 0.004838 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.011136 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.012269 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.009463 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.010435 | | 2 1 5 5 | 7 6 2 2 | 52 75 | (+) 14468 | -0.004121 | | 2 1 5 5 | 7 6 2 2 | 52 75 | (-) 14468 | 0.004287 | | 1 1 6 5 | 1 8 1 1 | 53 64 | (-) 13721 | 0.004970 | | 1 1 6 5 | 6 9 1 1 | 58 65 | (+) 13794 | -0.005534 | | 1 1 6 5 | 6 9 1 1 | 58 65 | (-) 13794 | 0.007049 | | 1 1 6 5 | 7 9 1 1 | 59 65 | (+) 13795 | 0.008906 | | 1 1 6 5 | 7 9 1 1 | 59 65 | (-) 13795 | -0.014088 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.011628 | | 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.009013 | | 1 1 6 5 | 9 5 1 2 | 61 74 | (-) 14409 | -0.005053 | | 4 1 7 5 | 1 8 1 1 | 66 64 | (-) 13734 | -0.015224 | | 4 1 7 5 | 2 8 1 1 | 67 64 | (-) 13735 | -0.010143 | | 4 3 7 7 | 2 4 1 1 | 67 93 | (-) 15707 | 0.004613 | | 8 1 1 7 | 1 4 1 1 | 1 59 | (-) 18407 | -0.005230 | | 8 1 1 7 | 1 4 3 1 | 7 59 | (-) 18413 | -0.005188 | | 7 1 2 7 | 3 4 1 1 | 12 59 | (-) 18418 | -0.005006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.003981 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6054384648 16.4748186824 2 1.1538747754 31.3985298435 3 1.2881743526 35.0530072386 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.891563671014040 @@ 3 2 -197.343127360459391 @@ 3 3 -197.208827783235108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9175 % Double Excitation Contribution : 3.0825 % ||T1||/||T2|| : 5.6072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.980390 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.036387 | | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040875 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.047194 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061159 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.070258 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196893 Printed all double excitations greater than 0.035114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0029 % Double Excitation Contribution : 1.9971 % ||T1||/||T2|| : 7.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.896194 | | 5 7 | 3 1 | 57 | | 0.380699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.005700 | | 4 1 2 1 | 3 5 1 3 | 24 31 | 2064 | 0.012725 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 2539 | 0.012725 | | 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.005904 | | 5 1 7 1 | 12 9 1 2 | 66 22 | 1494 | 0.012863 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.011331 | | 3 5 1 5 | 4 6 3 2 | 18 73 | 4914 | 0.012593 | | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | 0.010264 | | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | 0.010168 | | 3 5 1 5 | 3 11 3 2 | 17 78 | 5253 | -0.006325 | | 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | -0.015231 | | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.024600 | | 3 5 1 5 | 2 13 3 2 | 16 80 | 5388 | 0.007911 | | 3 5 1 5 | 3 13 3 2 | 17 80 | 5389 | -0.013895 | | 1 5 3 5 | 9 10 1 1 | 33 63 | 4249 | -0.006258 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.007026 | | 1 5 3 5 | 7 10 1 2 | 31 77 | 5199 | -0.007192 | | 1 5 3 5 | 5 11 1 2 | 29 78 | 5265 | -0.009835 | | 1 5 3 5 | 12 11 1 2 | 36 78 | 5272 | -0.014837 | | 1 5 3 5 | 6 12 1 2 | 30 79 | 5334 | 0.006764 | | 1 5 3 5 | 9 12 1 2 | 33 79 | 5337 | 0.006606 | | 1 5 3 5 | 6 13 1 2 | 30 80 | 5402 | 0.020755 | | 1 5 3 5 | 7 13 1 2 | 31 80 | 5403 | 0.006477 | | 1 5 3 5 | 13 13 1 2 | 37 80 | 5409 | 0.024159 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.016376 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.021764 | | 7 5 5 5 | 6 12 1 2 | 43 79 | 5347 | 0.008732 | | 7 5 5 5 | 7 12 1 2 | 44 79 | 5348 | 0.010536 | | 7 5 5 5 | 1 13 1 2 | 38 80 | 5410 | 0.009766 | | 7 5 5 5 | 7 14 1 2 | 44 81 | 5484 | 0.012593 | | 8 5 6 5 | 1 10 1 2 | 52 77 | 5220 | 0.006373 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.007845 | | 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.008526 | | 5 5 7 5 | 4 11 1 2 | 58 78 | 5294 | -0.008270 | | 5 5 7 5 | 5 11 1 2 | 59 78 | 5295 | -0.011136 | | 5 5 7 5 | 2 12 1 2 | 56 79 | 5360 | 0.016339 | | 5 5 7 5 | 4 12 1 2 | 58 79 | 5362 | 0.006164 | | 5 5 7 5 | 9 12 1 2 | 63 79 | 5367 | 0.014820 | | 5 5 7 5 | 11 12 1 2 | 65 79 | 5369 | 0.005846 | | 3 6 1 6 | 2 2 1 1 | 2 83 | 5578 | 0.007950 | | 3 6 1 6 | 4 2 1 1 | 4 83 | 5580 | 0.005681 | | 3 6 1 6 | 2 2 3 1 | 16 83 | 5592 | 0.014144 | | 3 6 1 6 | 3 2 3 1 | 17 83 | 5593 | 0.006477 | | 3 6 1 6 | 1 3 2 1 | 8 84 | 5652 | 0.005673 | | 3 6 1 6 | 2 6 3 1 | 16 87 | 5864 | 0.006595 | | 4 6 2 6 | 2 2 1 1 | 23 83 | 5599 | 0.015117 | | 4 6 2 6 | 3 2 1 1 | 24 83 | 5600 | 0.006996 | | 1 6 3 6 | 5 1 1 1 | 29 82 | 5537 | 0.006015 | | 1 6 3 6 | 6 1 1 1 | 30 82 | 5538 | 0.010234 | | 1 6 3 6 | 9 1 1 1 | 33 82 | 5541 | -0.008168 | | 7 6 5 6 | 5 1 1 1 | 42 82 | 5550 | 0.010872 | | 7 6 5 6 | 7 1 1 1 | 44 82 | 5552 | 0.006455 | | 7 6 5 6 | 5 1 2 1 | 49 82 | 5557 | 0.011012 | | 7 6 5 6 | 7 1 2 1 | 51 82 | 5559 | 0.006488 | | 7 6 5 6 | 6 3 2 1 | 50 84 | 5694 | 0.006741 | | 4 5 1 6 | 1 8 3 1 | 7 59 | 8961 | -0.005999 | | 7 5 1 1 | 2 9 1 3 | 2 37 | 11834 | -0.021418 | | 7 5 1 1 | 3 9 1 3 | 3 37 | 11835 | -0.006682 | | 7 5 1 1 | 3 10 2 3 | 10 38 | 11910 | 0.006270 | | 7 5 1 1 | 3 11 1 3 | 3 39 | 11971 | 0.010836 | | 8 5 2 1 | 1 9 1 3 | 22 37 | 11854 | -0.016635 | | 8 5 2 1 | 2 10 1 3 | 23 38 | 11923 | -0.006878 | | 5 5 3 1 | 11 8 1 3 | 35 36 | 11799 | -0.009105 | | 5 5 3 1 | 12 8 1 3 | 36 36 | 11800 | -0.011400 | | 5 5 3 1 | 13 8 1 3 | 37 36 | 11801 | -0.019265 | | 5 5 3 1 | 2 9 1 3 | 26 37 | 11858 | 0.008119 | | 5 5 3 1 | 11 9 1 3 | 35 37 | 11867 | -0.015946 | | 5 5 3 1 | 12 9 1 3 | 36 37 | 11868 | 0.017382 | | 5 5 3 1 | 13 9 1 3 | 37 37 | 11869 | -0.009541 | | 5 5 3 1 | 6 10 1 3 | 30 38 | 11930 | -0.008641 | | 3 5 5 1 | 2 8 1 3 | 40 36 | 11804 | -0.007192 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | 0.019665 | | 3 5 5 1 | 6 8 2 3 | 51 36 | 11815 | 0.014063 | | 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.019776 | | 3 5 5 1 | 5 9 1 3 | 43 37 | 11875 | 0.020901 | | 3 5 5 1 | 6 9 1 3 | 44 37 | 11876 | -0.010243 | | 3 5 5 1 | 1 9 2 3 | 46 37 | 11878 | -0.006587 | | 3 5 5 1 | 5 10 2 3 | 50 38 | 11950 | -0.005906 | | 4 5 6 1 | 1 8 1 3 | 53 36 | 11817 | 0.010304 | | 1 5 7 1 | 8 8 1 3 | 63 36 | 11827 | -0.016902 | | 1 5 7 1 | 9 9 1 3 | 64 37 | 11896 | -0.009562 | | 1 5 7 1 | 10 9 1 3 | 65 37 | 11897 | -0.010049 | | 1 5 7 1 | 8 10 1 3 | 63 38 | 11963 | -0.005990 | | 1 5 7 1 | 9 10 1 3 | 64 38 | 11964 | 0.007626 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | 0.009964 | | 7 1 1 5 | 7 10 1 2 | 7 79 | 14695 | 0.009054 | | 5 1 3 5 | 2 10 1 1 | 26 66 | 13830 | 0.009093 | | 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.008486 | | 1 1 7 5 | 3 5 1 2 | 58 74 | 14406 | 0.007998 | | 1 1 7 5 | 5 10 1 2 | 60 79 | 14748 | 0.013881 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.010103 | | 1 1 7 5 | 12 10 1 2 | 67 79 | 14755 | 0.015606 | | 1 1 7 5 | 7 12 1 2 | 62 81 | 14886 | 0.007998 | | 7 2 1 6 | 1 2 2 1 | 8 84 | 15036 | 0.009388 | | 7 2 1 6 | 1 2 3 1 | 15 84 | 15043 | 0.009539 | | 7 2 1 6 | 3 4 2 1 | 10 86 | 15174 | -0.013252 | | 7 2 1 6 | 4 4 2 1 | 11 86 | 15175 | -0.008696 | | 7 2 1 6 | 3 5 1 1 | 3 87 | 15235 | -0.007073 | | 8 2 2 6 | 1 1 1 1 | 22 83 | 14982 | 0.010533 | | 8 2 2 6 | 2 1 1 1 | 23 83 | 14983 | 0.006148 | | 3 2 5 6 | 5 4 2 1 | 50 86 | 15214 | 0.007116 | | 1 2 7 6 | 7 1 1 1 | 62 83 | 15022 | -0.007156 | | 1 2 7 6 | 9 4 1 1 | 64 86 | 15228 | -0.007507 | | 1 2 7 6 | 11 6 1 1 | 66 88 | 15366 | 0.006429 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.006509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.005653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0999 % Double Excitation Contribution : 2.9001 % ||T1||/||T2|| : 5.7863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.958650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 3 2 | 17 21 | 1377 | -0.035666 | | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.043966 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.048208 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.046855 | | 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.035818 | | 1 1 7 5 | 11 8 1 1 | 66 64 | 13734 | 0.042343 | | 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.035556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034059 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5809873820 15.8094708737 2 1.0945547095 29.7843487383 3 1.2571244047 34.2080951748 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.916014753821827 @@ 3 2 -197.402447426383958 @@ 3 3 -197.239877731203990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9738 % Double Excitation Contribution (+/-): 0.3311 % / 0.6951 % ||T1||/||T2|| : 9.8207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.985379 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029871 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.033803 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.027622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3823 % Double Excitation Contribution (+/-): 0.1900 % / 0.4277 % ||T1||/||T2|| : 12.6839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.879234 | | 5 7 | 3 1 | 57 | | 0.411535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 2 3 | 8 35 | (-) 2320 | -0.003206 | | 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004181 | | 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006023 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | 0.004181 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | 0.006023 | | 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.006910 | | 7 1 5 1 | 1 9 1 3 | 38 35 | (+) 2350 | 0.004466 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | 0.003725 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | -0.004257 | | 7 1 5 1 | 6 13 2 3 | 50 39 | (+) 2634 | 0.003584 | | 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006057 | | 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.006110 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (+) 4914 | 0.003403 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.005997 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.004854 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.005843 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.004052 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.005979 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005267 | | 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.005117 | | 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | 0.004992 | | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.006662 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.009106 | | 3 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | 0.003559 | | 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004092 | | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.003767 | | 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.004505 | | 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | -0.004941 | | 1 5 3 5 | 5 11 1 2 | 29 78 | (+) 5265 | -0.003427 | | 1 5 3 5 | 5 11 1 2 | 29 78 | (-) 5265 | 0.004313 | | 1 5 3 5 | 12 11 1 2 | 36 78 | (-) 5272 | 0.005067 | | 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.009257 | | 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.003451 | | 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | -0.009496 | | 1 5 3 5 | 13 13 1 2 | 37 80 | (-) 5409 | -0.004998 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.009364 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.007039 | | 7 5 5 5 | 1 11 1 2 | 38 78 | (+) 5274 | 0.003247 | | 7 5 5 5 | 6 12 1 2 | 43 79 | (-) 5347 | -0.003798 | | 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | -0.004786 | | 7 5 5 5 | 2 12 2 2 | 46 79 | (+) 5350 | -0.004501 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (+) 5484 | 0.003403 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | 0.005997 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.004328 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.004573 | | 5 5 7 5 | 3 11 1 2 | 57 78 | (-) 5293 | 0.004045 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | 0.006053 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | -0.007621 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | 0.008542 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | -0.007048 | | 5 5 7 5 | 10 12 1 2 | 64 79 | (+) 5368 | -0.003273 | | 5 5 7 5 | 11 12 1 2 | 65 79 | (+) 5369 | 0.004503 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | 0.004389 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | -0.004000 | | 3 6 1 6 | 4 2 1 1 | 4 83 | (+) 5580 | 0.003766 | | 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | -0.007006 | | 3 6 1 6 | 3 2 3 1 | 17 83 | (-) 5593 | -0.003218 | | 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | -0.006281 | | 1 6 3 6 | 5 1 1 1 | 29 82 | (-) 5537 | -0.003344 | | 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | -0.005156 | | 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | 0.004041 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | 0.004963 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | -0.005393 | | 7 6 5 6 | 7 1 1 1 | 44 82 | (-) 5552 | -0.003223 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | 0.005018 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | -0.005331 | | 7 6 5 6 | 7 1 2 1 | 51 82 | (-) 5559 | -0.003188 | | 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.007672 | | 4 1 1 2 | 3 8 2 1 | 6 29 | (+) 7670 | -0.003829 | | 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.005626 | | 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.004421 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.006808 | | 4 5 1 6 | 1 8 3 1 | 7 59 | (+) 8961 | 0.003942 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | -0.007278 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | -0.003631 | | 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | -0.006459 | | 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.009827 | | 7 5 1 1 | 3 9 1 3 | 3 37 | (-) 11835 | 0.003237 | | 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | -0.005364 | | 7 5 1 1 | 4 10 2 3 | 11 38 | (-) 11911 | -0.003791 | | 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | 0.006082 | | 7 5 1 1 | 3 11 1 3 | 3 39 | (-) 11971 | -0.003788 | | 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.008208 | | 8 5 2 1 | 2 10 1 3 | 23 38 | (-) 11923 | 0.003696 | | 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.004450 | | 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | 0.008010 | | 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.003923 | | 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.007634 | | 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.007934 | | 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004581 | | 5 5 3 1 | 6 10 1 3 | 30 38 | (-) 11930 | 0.004558 | | 3 5 5 1 | 2 8 1 3 | 40 36 | (-) 11804 | 0.003452 | | 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.009544 | | 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | -0.006657 | | 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.009452 | | 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.009367 | | 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.005391 | | 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | 0.004337 | | 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | -0.004958 | | 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008016 | | 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | 0.004396 | | 1 5 7 1 | 8 10 1 3 | 63 38 | (-) 11963 | 0.003217 | | 1 5 7 1 | 9 10 1 3 | 64 38 | (-) 11964 | -0.004016 | | 1 5 7 1 | 11 12 1 3 | 66 40 | (+) 12102 | -0.004090 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.007311 | | 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.005030 | | 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004057 | | 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.005212 | | 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | -0.003346 | | 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.004069 | | 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.003401 | | 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.005758 | | 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004127 | | 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | 0.003401 | | 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.004513 | | 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004384 | | 7 2 1 6 | 3 4 2 1 | 10 86 | (-) 15174 | 0.003728 | | 7 2 1 6 | 3 5 1 1 | 3 87 | (-) 15235 | 0.003855 | | 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.003567 | | 3 2 5 6 | 5 4 2 1 | 50 86 | (+) 15214 | 0.003215 | | 1 2 7 6 | 10 3 1 1 | 65 85 | (-) 15161 | -0.003325 | | 1 2 7 6 | 9 4 1 1 | 64 86 | (-) 15228 | 0.003694 | | 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006765 | | 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.004819 | | 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004442 | | 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | 0.003905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0096 % Double Excitation Contribution (+/-): 0.3078 % / 0.6826 % ||T1||/||T2|| : 9.9985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.555690 | | 3 1 | 1 3 | 15 | | 0.771536 | | 5 7 | 3 1 | 57 | | 0.228669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 12 1 1 | 6 12 | (+) 754 | 0.003987 | | 3 1 1 1 | 3 8 2 2 | 10 21 | (-) 1370 | 0.011663 | | 3 1 1 1 | 5 8 2 2 | 12 21 | (-) 1372 | 0.004280 | | 3 1 1 1 | 3 8 3 2 | 17 21 | (-) 1377 | 0.010455 | | 3 1 1 1 | 4 8 3 2 | 18 21 | (-) 1378 | -0.004063 | | 3 1 1 1 | 5 8 3 2 | 19 21 | (+) 1379 | -0.006789 | | 3 1 1 1 | 5 8 3 2 | 19 21 | (-) 1379 | 0.004653 | | 3 1 1 1 | 4 10 3 2 | 18 23 | (+) 1514 | 0.004047 | | 3 1 1 1 | 1 9 2 3 | 8 35 | (-) 2320 | 0.010698 | | 3 1 1 1 | 1 9 3 3 | 15 35 | (-) 2327 | 0.009125 | | 4 1 2 1 | 1 10 1 3 | 22 36 | (+) 2402 | 0.009139 | | 1 1 3 1 | 13 4 1 3 | 37 30 | (-) 2009 | 0.004255 | | 1 1 3 1 | 12 9 1 3 | 36 35 | (+) 2348 | -0.006646 | | 1 1 3 1 | 12 9 1 3 | 36 35 | (-) 2348 | 0.006567 | | 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.005577 | | 1 1 3 1 | 12 11 1 3 | 36 37 | (-) 2484 | 0.004255 | | 7 1 5 1 | 1 8 1 2 | 38 21 | (+) 1398 | -0.006445 | | 7 1 5 1 | 1 8 1 2 | 38 21 | (-) 1398 | 0.006777 | | 7 1 5 1 | 2 8 1 2 | 39 21 | (+) 1399 | -0.004618 | | 7 1 5 1 | 2 8 1 2 | 39 21 | (-) 1399 | -0.011464 | | 7 1 5 1 | 3 8 1 2 | 40 21 | (+) 1400 | -0.009397 | | 7 1 5 1 | 1 9 1 3 | 38 35 | (-) 2350 | 0.004992 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | -0.012410 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | 0.014126 | | 8 1 6 1 | 2 11 1 1 | 53 11 | (+) 733 | 0.004643 | | 8 1 6 1 | 1 7 1 2 | 52 20 | (-) 1344 | 0.005572 | | 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | -0.015109 | | 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | 0.017214 | | 8 1 6 1 | 3 8 1 2 | 54 21 | (-) 1414 | 0.004612 | | 5 1 7 1 | 1 11 1 1 | 55 11 | (+) 735 | 0.007443 | | 5 1 7 1 | 11 7 1 2 | 65 20 | (-) 1357 | 0.011909 | | 5 1 7 1 | 12 7 1 2 | 66 20 | (-) 1358 | 0.008066 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (+) 1419 | -0.015851 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | 0.018176 | | 5 1 7 1 | 7 8 1 2 | 61 21 | (+) 1421 | -0.005240 | | 5 1 7 1 | 7 8 1 2 | 61 21 | (-) 1421 | 0.005185 | | 5 1 7 1 | 10 8 1 3 | 64 34 | (-) 2308 | 0.008230 | | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.016391 | | 5 1 7 1 | 4 9 1 3 | 58 35 | (-) 2370 | 0.004420 | | 5 1 7 1 | 9 12 1 3 | 63 38 | (+) 2579 | 0.004049 | | 3 5 1 5 | 4 10 2 1 | 11 63 | (+) 4227 | 0.005473 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.004981 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.007239 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | 0.004021 | | 1 5 3 5 | 12 11 1 2 | 36 78 | (+) 5272 | 0.005707 | | 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.004998 | | 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.004320 | | 1 5 3 5 | 6 12 1 2 | 30 79 | (-) 5334 | -0.003988 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.006322 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.006866 | | 7 5 5 5 | 6 12 1 2 | 43 79 | (+) 5347 | -0.007733 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.004419 | | 3 2 2 1 | 3 2 1 3 | 12 16 | (+) 7117 | 0.006522 | | 8 2 5 1 | 2 1 1 3 | 25 15 | (+) 7087 | 0.010731 | | 8 2 5 1 | 1 1 2 3 | 27 15 | (+) 7089 | 0.004413 | | 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.004952 | | 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.004517 | | 7 1 6 2 | 6 5 1 1 | 35 26 | (+) 7570 | 0.007111 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.005109 | | 2 5 3 6 | 3 7 1 1 | 19 58 | (+) 8930 | 0.008530 | | 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.004534 | | 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.004800 | | 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.004557 | | 1 5 7 1 | 7 7 1 3 | 62 35 | (-) 11758 | -0.004045 | | 7 1 1 5 | 1 9 1 1 | 1 65 | (-) 13737 | -0.004293 | | 7 1 1 5 | 4 9 2 1 | 11 65 | (-) 13747 | 0.007958 | | 7 1 1 5 | 4 9 3 1 | 18 65 | (-) 13754 | 0.007456 | | 7 1 1 5 | 4 11 3 1 | 18 67 | (-) 13890 | 0.005257 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.011628 | | 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.009013 | | 7 1 1 5 | 2 10 2 2 | 9 79 | (-) 14697 | -0.005053 | | 7 1 1 5 | 5 10 3 2 | 19 79 | (-) 14707 | 0.009698 | | 5 1 3 5 | 14 9 1 1 | 38 65 | (-) 13774 | 0.011180 | | 5 1 3 5 | 2 10 1 2 | 26 79 | (-) 14714 | 0.010956 | | 3 1 5 5 | 3 9 1 1 | 41 65 | (-) 13777 | 0.004471 | | 3 1 5 5 | 6 9 2 1 | 51 65 | (-) 13787 | 0.007049 | | 3 1 5 5 | 7 9 2 1 | 52 65 | (-) 13788 | -0.014088 | | 3 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.004613 | | 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.009151 | | 4 1 6 5 | 1 8 1 1 | 53 64 | (-) 13721 | 0.004970 | | 4 1 6 5 | 2 13 1 2 | 54 82 | (-) 14946 | 0.004795 | | 1 1 7 5 | 11 8 1 1 | 66 64 | (-) 13734 | -0.015224 | | 1 1 7 5 | 12 8 1 1 | 67 64 | (-) 13735 | -0.010143 | | 1 1 7 5 | 3 9 1 1 | 58 65 | (-) 13794 | 0.005956 | | 1 1 7 5 | 4 9 1 1 | 59 65 | (+) 13795 | 0.009134 | | 1 1 7 5 | 4 9 1 1 | 59 65 | (-) 13795 | -0.013862 | | 1 1 7 5 | 4 9 1 2 | 59 78 | (-) 14679 | 0.004566 | | 1 1 7 5 | 6 9 1 2 | 61 78 | (-) 14681 | 0.007632 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.012269 | | 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.010435 | | 1 1 7 5 | 6 10 1 2 | 61 79 | (-) 14749 | 0.004287 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.011620 | | 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.011805 | | 1 1 7 5 | 13 10 1 2 | 68 79 | (-) 14756 | 0.004838 | | 8 2 1 5 | 3 3 2 2 | 6 48 | (-) 17939 | 0.005006 | | 6 2 3 5 | 1 3 1 2 | 17 48 | (-) 17950 | -0.005188 | | 2 2 7 5 | 4 2 1 2 | 40 47 | (+) 17930 | 0.005534 | | 2 2 7 5 | 5 2 1 2 | 41 47 | (+) 17931 | -0.008906 | | 2 2 7 5 | 5 2 1 2 | 41 47 | (-) 17931 | -0.005230 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.011136 | | 7 1 2 6 | 5 10 1 1 | 14 62 | (+) 18549 | 0.004121 | | 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.009463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.003981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9545443693 25.9744735781 2 0.9590068555 26.0959040062 3 1.3736913415 37.3800428789 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.542457766570550 @@ 4 2 -197.537995280315272 @@ 4 3 -197.123310794376550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6720 % Double Excitation Contribution : 2.3280 % ||T1||/||T2|| : 6.4773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.695430 | | 7 6 | 1 1 | 30 | | -0.695428 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.037149 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.037149 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.037149 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.037149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197658 Printed all double excitations greater than 0.030516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5059 % Double Excitation Contribution : 2.4941 % ||T1||/||T2|| : 6.2525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.695698 | | 7 6 | 1 1 | 30 | | 0.695701 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.039090 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043244 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039089 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8810 % Double Excitation Contribution : 4.1190 % ||T1||/||T2|| : 4.8247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.690409 | | 3 2 | 1 1 | 10 | | 0.690423 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | -0.041290 | | 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | -0.041293 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.043697 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.043692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040591 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9316056632 25.3502796341 2 0.9554745590 25.9997853287 3 1.3600655462 37.0092661286 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.565396472635342 @@ 4 2 -197.541527576822801 @@ 4 3 -197.136936589648769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2511 % Double Excitation Contribution (+/-): 0.2243 % / 0.5246 % ||T1||/||T2|| : 11.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.698479 | | 7 6 | 1 1 | 30 | | 0.698482 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017521 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1705 % Double Excitation Contribution (+/-): 0.2381 % / 0.5913 % ||T1||/||T2|| : 10.9343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.700885 | | 7 6 | 1 1 | 30 | | -0.700879 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020823 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6371 % Double Excitation Contribution (+/-): 0.4022 % / 0.9607 % ||T1||/||T2|| : 8.5074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.697337 | | 3 2 | 1 1 | 10 | | 0.697338 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 500 | 0.005106 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 511 | -0.005853 | | 8 2 6 1 | 3 1 1 2 | 54 8 | (+) 530 | 0.005383 | | 8 2 6 1 | 3 1 1 2 | 54 8 | (-) 530 | 0.004906 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.015860 | | 8 2 6 1 | 3 1 1 3 | 54 15 | (+) 1006 | -0.010681 | | 5 2 7 1 | 2 1 1 3 | 56 15 | (+) 1008 | -0.004990 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1436 | 0.005854 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1776 | 0.005106 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1656 | -0.005746 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1790 | -0.007500 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1790 | -0.005746 | | 8 1 6 2 | 2 4 1 1 | 53 25 | (-) 1685 | -0.005400 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.015861 | | 3 5 1 6 | 1 6 2 1 | 8 57 | (+) 3816 | 0.005382 | | 3 5 1 6 | 1 6 2 1 | 8 57 | (-) 3816 | -0.004906 | | 3 5 1 6 | 1 6 3 1 | 15 57 | (+) 3823 | -0.010682 | | 3 5 1 6 | 1 8 3 1 | 15 59 | (+) 3959 | -0.004990 | | 4 5 2 6 | 1 5 1 1 | 22 56 | (-) 3762 | 0.005400 | | 4 1 1 1 | 1 9 1 2 | 1 22 | (+) 5528 | -0.006134 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.005955 | | 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.012170 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | -0.018287 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (-) 6226 | 0.018814 | | 3 1 2 1 | 3 12 1 3 | 12 38 | (+) 6227 | -0.004882 | | 2 1 3 1 | 6 8 1 2 | 22 21 | (+) 5506 | -0.004822 | | 2 1 3 1 | 6 8 1 2 | 22 21 | (-) 5506 | 0.008009 | | 2 1 3 1 | 7 8 1 2 | 23 21 | (+) 5507 | -0.007853 | | 2 1 3 1 | 7 8 1 2 | 23 21 | (-) 5507 | 0.009125 | | 2 1 3 1 | 4 9 1 2 | 20 22 | (+) 5547 | -0.005993 | | 2 1 3 1 | 4 9 1 2 | 20 22 | (-) 5547 | 0.008808 | | 2 1 3 1 | 6 9 1 2 | 22 22 | (-) 5549 | 0.005745 | | 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.012765 | | 2 1 3 1 | 2 12 1 3 | 18 38 | (+) 6233 | -0.004912 | | 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.020894 | | 2 1 3 1 | 3 12 1 3 | 19 38 | (-) 6234 | 0.005045 | | 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.012765 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (+) 5561 | -0.004912 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.020895 | | 7 1 6 1 | 6 9 1 2 | 35 22 | (-) 5562 | 0.005045 | | 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.012169 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.018287 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (-) 5568 | 0.018815 | | 6 1 7 1 | 6 9 1 2 | 42 22 | (+) 5569 | -0.004882 | | 6 1 7 1 | 6 10 1 3 | 42 36 | (+) 6171 | -0.004822 | | 6 1 7 1 | 6 10 1 3 | 42 36 | (-) 6171 | 0.008009 | | 6 1 7 1 | 7 10 1 3 | 43 36 | (+) 6172 | -0.007853 | | 6 1 7 1 | 7 10 1 3 | 43 36 | (-) 6172 | 0.009125 | | 6 1 7 1 | 4 11 1 3 | 40 37 | (+) 6212 | -0.005993 | | 6 1 7 1 | 4 11 1 3 | 40 37 | (-) 6212 | 0.008808 | | 6 1 7 1 | 6 11 1 3 | 42 37 | (-) 6214 | 0.005745 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | 0.005954 | | 7 2 6 2 | 1 2 1 1 | 30 41 | (+) 6374 | 0.006134 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.005524 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012400 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | 0.012400 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | 0.005524 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.005598 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.006099 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.005086 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | 0.006099 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.005086 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | 0.005597 | | 8 1 1 5 | 1 10 2 1 | 4 66 | (-) 16132 | 0.005884 | | 8 1 1 5 | 2 10 2 1 | 5 66 | (-) 16133 | 0.005104 | | 8 1 1 5 | 3 10 2 1 | 6 66 | (-) 16134 | 0.010508 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.015228 | | 8 1 1 5 | 1 13 2 2 | 4 82 | (-) 16820 | -0.010420 | | 8 1 1 5 | 3 13 2 2 | 6 82 | (-) 16822 | -0.005948 | | 7 1 2 5 | 7 11 1 1 | 16 67 | (+) 16187 | -0.011182 | | 7 1 2 5 | 7 11 1 1 | 16 67 | (-) 16187 | 0.013577 | | 7 1 2 5 | 7 13 1 2 | 16 82 | (-) 16832 | 0.012332 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.015228 | | 6 1 3 5 | 4 10 1 1 | 20 66 | (-) 16148 | -0.010420 | | 6 1 3 5 | 6 10 1 1 | 22 66 | (-) 16150 | -0.005948 | | 6 1 3 5 | 7 13 1 2 | 23 82 | (-) 16839 | 0.015240 | | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.018197 | | 3 1 6 5 | 3 10 1 1 | 32 66 | (-) 16160 | 0.015240 | | 3 1 6 5 | 1 11 1 1 | 30 67 | (-) 16201 | -0.014726 | | 3 1 6 5 | 2 11 1 1 | 31 67 | (-) 16202 | 0.006126 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.014320 | | 3 1 6 5 | 2 12 1 2 | 31 81 | (-) 16804 | 0.005884 | | 3 1 6 5 | 3 12 1 2 | 32 81 | (-) 16805 | 0.005104 | | 3 1 6 5 | 4 12 1 2 | 33 81 | (-) 16806 | 0.010507 | | 2 1 7 5 | 3 10 1 1 | 39 66 | (-) 16167 | 0.012332 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (+) 16208 | 0.011690 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.012814 | | 2 1 7 5 | 2 11 1 1 | 38 67 | (+) 16209 | -0.004891 | | 2 1 7 5 | 2 11 1 1 | 38 67 | (-) 16209 | 0.005499 | | 2 1 7 5 | 7 13 1 2 | 43 82 | (+) 16859 | -0.011182 | | 2 1 7 5 | 7 13 1 2 | 43 82 | (-) 16859 | 0.013577 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.014319 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | -0.012815 | | 7 2 2 6 | 6 1 1 1 | 15 83 | (-) 16874 | 0.005499 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.018198 | | 6 2 3 6 | 5 1 1 1 | 21 83 | (-) 16880 | -0.014727 | | 6 2 3 6 | 6 1 1 1 | 22 83 | (-) 16881 | 0.006126 | | 6 2 3 6 | 7 3 1 1 | 23 85 | (+) 16968 | -0.011692 | | 3 2 6 6 | 4 5 1 1 | 33 87 | (+) 17064 | 0.004891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.004670 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7093317844 19.3018997169 2 0.7502273307 20.4147241417 3 1.1603971479 31.5760126275 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.787670351486042 @@ 5 2 -197.746774805113063 @@ 5 3 -197.336604987964591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5491 % Double Excitation Contribution : 2.4509 % ||T1||/||T2|| : 6.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.697390 | | 3 7 | 1 1 | 90 | | 0.697390 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033990 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.043844 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040794 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.043844 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033990 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.031311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2637 % Double Excitation Contribution : 2.7363 % ||T1||/||T2|| : 5.9620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.695020 | | 3 7 | 1 1 | 90 | | 0.695020 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044944 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.036081 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.041269 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.036081 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044944 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.041269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6359 % Double Excitation Contribution : 3.3641 % ||T1||/||T2|| : 5.3596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.969616 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.041327 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.058346 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.058346 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.042818 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.052684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036683 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6628663652 18.0375113431 2 0.6919323550 18.8284371595 3 1.1282435577 30.7010689299 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.834135770666734 @@ 5 2 -197.805069780847617 @@ 5 3 -197.368758578197401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2861 % Double Excitation Contribution (+/-): 0.2540 % / 0.4599 % ||T1||/||T2|| : 11.7929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.698401 | | 3 7 | 1 1 | 90 | | 0.698401 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019279 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1986 % Double Excitation Contribution (+/-): 0.2468 % / 0.5546 % ||T1||/||T2|| : 11.1258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702417 | | 3 7 | 1 1 | 90 | | -0.702417 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019912 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.019912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9255 % Double Excitation Contribution (+/-): 0.3870 % / 0.6875 % ||T1||/||T2|| : 9.5953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.967568 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.025996 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.028471 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.025996 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.028471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020731 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6377985118 17.3553803536 2 0.7913263443 21.5330851889 3 1.2743219306 34.6760636615 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.859203624041470 @@ 6 2 -197.705675791605586 @@ 6 3 -197.222680205229153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4076 % Double Excitation Contribution : 2.5924 % ||T1||/||T2|| : 6.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.976941 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.033485 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.038669 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.034098 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.057511 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1212 % Double Excitation Contribution : 2.8788 % ||T1||/||T2|| : 5.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.973473 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066899 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.037574 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.055972 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.038831 | | 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.034419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1858 % Double Excitation Contribution : 4.8142 % ||T1||/||T2|| : 4.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.967720 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 14 10 2 1 | 28 31 | 2908 | -0.044594 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.047765 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.058970 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.047055 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.073146 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.064224 | | 1 1 6 1 | 11 4 1 3 | 63 30 | 8563 | -0.044471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043882 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6186048944 16.8330954569 2 0.7814711539 21.2649118183 3 1.2581362800 34.2356297034 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.878397241413666 @@ 6 2 -197.715530981937377 @@ 6 3 -197.238865855862372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1539 % Double Excitation Contribution (+/-): 0.2725 % / 0.5736 % ||T1||/||T2|| : 10.8256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.989661 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019021 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026299 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020250 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.023486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0654 % Double Excitation Contribution (+/-): 0.2869 % / 0.6477 % ||T1||/||T2|| : 10.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.987745 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030939 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024717 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.028115 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.019521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3201 % Double Excitation Contribution (+/-): 0.5357 % / 1.1442 % ||T1||/||T2|| : 7.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.973982 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.028390 | | 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.035692 | | 2 1 5 1 | 6 5 1 3 | 44 31 | (+) 8612 | -0.029387 | | 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | 0.031561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025923 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6377985118 17.3553803536 2 0.7913263443 21.5330851889 3 1.2743219306 34.6760636615 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.859203624041470 @@ 7 2 -197.705675791605586 @@ 7 3 -197.222680205229153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4076 % Double Excitation Contribution : 2.5924 % ||T1||/||T2|| : 6.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.976941 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.033485 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046940 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.057511 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.034098 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.038669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1212 % Double Excitation Contribution : 2.8788 % ||T1||/||T2|| : 5.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.973473 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.055972 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066899 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.037574 | | 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.034419 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.038831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1858 % Double Excitation Contribution : 4.8142 % ||T1||/||T2|| : 4.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.967720 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 12 2 1 | 27 36 | 3387 | -0.044594 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.047765 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.058970 | | 7 1 1 1 | 1 9 3 3 | 15 35 | 11779 | -0.044471 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.047055 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.064224 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.073146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043882 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6186048944 16.8330954569 2 0.7814711539 21.2649118183 3 1.2581362800 34.2356297034 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.878397241413666 @@ 7 2 -197.715530981937349 @@ 7 3 -197.238865855862372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1539 % Double Excitation Contribution (+/-): 0.2725 % / 0.5736 % ||T1||/||T2|| : 10.8256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.989661 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020250 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.023486 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026299 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0654 % Double Excitation Contribution (+/-): 0.2869 % / 0.6477 % ||T1||/||T2|| : 10.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.987745 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024717 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.028115 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030939 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.019521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3201 % Double Excitation Contribution (+/-): 0.5357 % / 1.1442 % ||T1||/||T2|| : 7.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.973982 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.028390 | | 3 1 5 1 | 5 9 2 3 | 50 35 | (+) 11814 | -0.029387 | | 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | 0.031561 | | 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.035692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025923 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7093316586 19.3018962936 2 0.7124844075 19.3876869560 3 1.6238138557 44.1862227141 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.787670477290646 @@ 8 2 -197.784517728361152 @@ 8 3 -196.873188280113908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5491 % Double Excitation Contribution : 2.4509 % ||T1||/||T2|| : 6.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.697394 | | 3 6 | 1 1 | 30 | | 0.697386 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.035440 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039345 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.035441 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.039346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.031310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6159 % Double Excitation Contribution : 2.3841 % ||T1||/||T2|| : 6.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.697496 | | 3 6 | 1 1 | 30 | | -0.697468 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.034092 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.039205 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.034092 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.039206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8496 % Double Excitation Contribution : 4.1504 % ||T1||/||T2|| : 4.8056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.691304 | | 7 2 | 1 1 | 10 | | 0.691339 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 12 1 3 | 11 38 | 14978 | -0.040934 | | 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | -0.045336 | | 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | -0.045339 | | 2 1 7 1 | 5 9 1 2 | 41 22 | 14320 | -0.040938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040745 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6919326888 18.8284462417 2 0.7143122065 19.4374238974 3 1.6099299846 43.8084233630 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.805069447083639 @@ 8 2 -197.782689929339597 @@ 8 3 -196.887072151224231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1986 % Double Excitation Contribution (+/-): 0.2468 % / 0.5546 % ||T1||/||T2|| : 11.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702414 | | 3 6 | 1 1 | 30 | | 0.702420 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018803 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1413 % Double Excitation Contribution (+/-): 0.2633 % / 0.5954 % ||T1||/||T2|| : 10.7451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702939 | | 3 6 | 1 1 | 30 | | -0.702928 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.019173 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6250 % Double Excitation Contribution (+/-): 0.4017 % / 0.9734 % ||T1||/||T2|| : 8.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.700581 | | 7 2 | 1 1 | 10 | | 0.700559 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 3 | 3 8 | (-) 675 | -0.005011 | | 5 4 1 1 | 10 2 1 3 | 10 8 | (-) 682 | -0.005012 | | 6 4 2 1 | 4 2 1 3 | 46 8 | (+) 718 | -0.005262 | | 6 4 2 1 | 4 2 1 3 | 46 8 | (-) 718 | -0.010360 | | 7 4 3 1 | 7 1 1 3 | 56 7 | (-) 632 | -0.005812 | | 7 4 3 1 | 4 2 1 3 | 53 8 | (+) 725 | -0.005262 | | 7 4 3 1 | 4 2 1 3 | 53 8 | (-) 725 | -0.010361 | | 1 4 5 1 | 7 1 1 3 | 63 7 | (-) 639 | -0.005813 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.015550 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.015043 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.015549 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.015043 | | 7 3 3 2 | 3 5 1 1 | 52 14 | (-) 1300 | -0.004705 | | 1 3 5 2 | 3 5 1 1 | 59 14 | (-) 1307 | -0.004706 | | 1 3 5 2 | 3 5 2 1 | 72 14 | (+) 1320 | 0.010572 | | 1 3 5 2 | 3 5 2 1 | 72 14 | (-) 1320 | 0.010174 | | 1 3 5 2 | 10 5 2 1 | 79 14 | (+) 1327 | 0.010572 | | 1 3 5 2 | 10 5 2 1 | 79 14 | (-) 1327 | 0.010174 | | 1 3 5 2 | 6 6 1 1 | 62 15 | (+) 1406 | 0.004971 | | 1 3 5 2 | 6 6 1 1 | 62 15 | (-) 1406 | 0.005887 | | 1 3 5 2 | 13 6 1 1 | 69 15 | (+) 1413 | 0.004971 | | 1 3 5 2 | 13 6 1 1 | 69 15 | (-) 1413 | 0.005887 | | 5 2 1 3 | 12 4 1 1 | 12 20 | (+) 1836 | 0.005371 | | 5 2 1 3 | 12 4 1 1 | 12 20 | (-) 1836 | -0.013458 | | 5 2 1 3 | 5 4 2 1 | 19 20 | (-) 1843 | -0.010503 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.014622 | | 5 2 1 3 | 7 7 1 1 | 7 23 | (+) 2119 | 0.005215 | | 5 2 1 3 | 11 7 2 1 | 25 23 | (-) 2137 | -0.010502 | | 5 2 1 3 | 4 7 3 1 | 32 23 | (-) 2144 | -0.013458 | | 5 7 1 6 | 7 3 2 1 | 21 32 | (+) 2997 | -0.011039 | | 5 7 1 6 | 7 3 2 1 | 21 32 | (-) 2997 | -0.013485 | | 5 7 1 6 | 14 3 2 1 | 28 32 | (+) 3004 | -0.011040 | | 5 7 1 6 | 14 3 2 1 | 28 32 | (-) 3004 | -0.013486 | | 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.020419 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.016143 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (-) 3563 | -0.016529 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.005804 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.005416 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.006509 | | 5 6 1 7 | 1 3 1 1 | 1 39 | (+) 3649 | -0.004952 | | 5 6 1 7 | 1 3 1 1 | 1 39 | (-) 3649 | -0.005431 | | 5 6 1 7 | 3 5 2 1 | 17 41 | (-) 3857 | -0.016525 | | 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.020421 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.005415 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006508 | | 5 6 1 7 | 7 6 1 1 | 7 42 | (-) 3943 | -0.005431 | | 5 6 1 7 | 14 6 1 1 | 14 42 | (-) 3950 | -0.006078 | | 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | 0.014467 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.005576 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.005805 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.011517 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.012466 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.012466 | | 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.014467 | | 3 6 7 7 | 1 2 1 1 | 90 38 | (-) 3642 | -0.006078 | | 5 3 2 1 | 1 1 1 2 | 22 8 | (-) 4626 | -0.005815 | | 5 3 2 1 | 6 1 1 2 | 27 8 | (-) 4631 | -0.005225 | | 1 3 6 1 | 5 1 1 2 | 57 8 | (-) 4661 | 0.005026 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.006008 | | 2 4 5 2 | 7 1 1 1 | 45 22 | (+) 5601 | 0.006812 | | 8 2 2 1 | 3 1 1 2 | 24 8 | (-) 9252 | 0.005225 | | 5 2 3 1 | 11 1 1 2 | 35 8 | (-) 9263 | -0.005815 | | 4 2 6 1 | 2 1 1 2 | 54 8 | (-) 9282 | 0.005026 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.006008 | | 3 1 5 2 | 7 4 1 1 | 45 25 | (+) 10429 | 0.006812 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.014622 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (-) 14936 | 0.012758 | | 7 1 2 1 | 5 11 1 3 | 14 37 | (+) 14938 | -0.005215 | | 7 1 2 1 | 2 12 1 3 | 11 38 | (-) 14978 | 0.017610 | | 7 1 2 1 | 3 12 1 3 | 12 38 | (+) 14979 | -0.007013 | | 6 1 3 1 | 6 8 1 2 | 22 21 | (+) 14258 | -0.005875 | | 6 1 3 1 | 6 8 1 2 | 22 21 | (-) 14258 | 0.006806 | | 6 1 3 1 | 7 8 1 2 | 23 21 | (+) 14259 | -0.008238 | | 6 1 3 1 | 7 8 1 2 | 23 21 | (-) 14259 | 0.010792 | | 6 1 3 1 | 4 9 1 2 | 20 22 | (-) 14299 | 0.009819 | | 6 1 3 1 | 6 9 1 2 | 22 22 | (-) 14301 | 0.006516 | | 6 1 3 1 | 3 11 1 3 | 19 37 | (-) 14943 | 0.014090 | | 6 1 3 1 | 2 12 1 3 | 18 38 | (+) 14985 | -0.005371 | | 6 1 3 1 | 2 12 1 3 | 18 38 | (-) 14985 | 0.019826 | | 6 1 3 1 | 3 12 1 3 | 19 38 | (-) 14986 | 0.005667 | | 3 1 6 1 | 6 8 1 2 | 35 21 | (-) 14271 | 0.014090 | | 3 1 6 1 | 5 9 1 2 | 34 22 | (-) 14313 | 0.019826 | | 3 1 6 1 | 6 9 1 2 | 35 22 | (-) 14314 | 0.005667 | | 2 1 7 1 | 6 8 1 2 | 42 21 | (-) 14278 | 0.012757 | | 2 1 7 1 | 5 9 1 2 | 41 22 | (-) 14320 | 0.017609 | | 2 1 7 1 | 6 9 1 2 | 42 22 | (+) 14321 | -0.007013 | | 2 1 7 1 | 6 10 1 3 | 42 36 | (+) 14923 | -0.005875 | | 2 1 7 1 | 6 10 1 3 | 42 36 | (-) 14923 | 0.006806 | | 2 1 7 1 | 7 10 1 3 | 43 36 | (+) 14924 | -0.008238 | | 2 1 7 1 | 7 10 1 3 | 43 36 | (-) 14924 | 0.010792 | | 2 1 7 1 | 4 11 1 3 | 40 37 | (-) 14964 | 0.009820 | | 2 1 7 1 | 6 11 1 3 | 42 37 | (-) 14966 | 0.006517 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.005575 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016145 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.011516 | | 4 5 5 5 | 1 4 1 2 | 24 71 | (+) 16410 | 0.004952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.004690 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -198.4970021358577696 Iter. 1: Coupled cluster CCSD energy : -198.4971016001741191 Iter. 2: Coupled cluster CCSD energy : -198.5012627239636629 Iter. 3: Coupled cluster CCSD energy : -198.5014740882698732 Iter. 4: Coupled cluster CCSD energy : -198.5014697050206678 Iter. 5: Coupled cluster CCSD energy : -198.5014822540853743 Iter. 6: Coupled cluster CCSD energy : -198.5014821862478414 Iter. 7: Coupled cluster CCSD energy : -198.5014820788678946 Iter. 8: Coupled cluster CCSD energy : -198.5014820461011880 Iter. 9: Coupled cluster CCSD energy : -198.5014820396442019 CCSD energy converged to within 0.10D-07 is -198.501482039644 Final 2-norm of the CC vector function: 2.00321284D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.9837607432 Total RSTAR energy: -198.4970021359 Total CCSD energy: -198.5014820396 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9588772895 26.0923783343 2 1.0673315578 29.0435690974 3 1.2562082814 34.1831661942 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.542604750162326 @@ 1 2 -197.434150481891606 @@ 1 3 -197.245273758196021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6558 % Double Excitation Contribution : 2.3442 % ||T1||/||T2|| : 6.4544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.695523 | | 7 7 | 1 1 | 89 | | -0.695523 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.032188 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.032188 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.046045 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.046045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197642 Printed all double excitations greater than 0.030621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1461 % Double Excitation Contribution : 2.8539 % ||T1||/||T2|| : 5.8344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.660789 | | 7 7 | 1 1 | 89 | | 0.660789 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.043914 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.062238 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.043914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7322 % Double Excitation Contribution : 3.2678 % ||T1||/||T2|| : 5.4407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.945711 | | 1 1 | 2 3 | 28 | | -0.200047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.040215 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.045552 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.045552 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.038544 | | 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.037601 | | 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.037601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036154 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8947040248 24.3461349738 2 0.9321133696 25.3640950279 3 1.1831239373 32.1944400258 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.606778014815632 @@ 1 2 -197.569368670026734 @@ 1 3 -197.318358102347958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3971 % Double Excitation Contribution (+/-): 0.2859 % / 0.3170 % ||T1||/||T2|| : 12.8401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.682204 | | 7 7 | 1 1 | 89 | | 0.682204 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2522 % Double Excitation Contribution (+/-): 0.1826 % / 0.5652 % ||T1||/||T2|| : 11.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.697581 | | 7 7 | 1 1 | 89 | | 0.697581 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.034522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0530 % Double Excitation Contribution (+/-): 0.2543 % / 0.6927 % ||T1||/||T2|| : 10.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.943400 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.023146 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.023146 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.022466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019463 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6118471752 16.6492085616 2 1.1523747710 31.3577126477 3 1.2871213871 35.0243545899 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.889634864464909 @@ 2 2 -197.349107268638136 @@ 2 3 -197.214360652520014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9345 % Double Excitation Contribution : 3.0655 % ||T1||/||T2|| : 5.6233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.979916 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051614 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.071243 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.037470 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.055981 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.039167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5584 % Double Excitation Contribution : 2.4416 % ||T1||/||T2|| : 6.3212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.890442 | | 5 6 | 3 1 | 54 | | 0.383106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 3 | 10 34 | 2254 | -0.013363 | | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.016064 | | 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.007106 | | 8 1 7 1 | 1 9 1 2 | 66 22 | 1494 | 0.013976 | | 4 3 3 3 | 1 3 1 1 | 35 49 | 3299 | 0.013363 | | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.008327 | | 2 5 1 5 | 4 6 3 2 | 18 73 | 4914 | -0.008747 | | 2 5 1 5 | 2 7 3 2 | 16 74 | 4980 | -0.017349 | | 2 5 1 5 | 3 8 3 2 | 17 75 | 5049 | 0.008857 | | 2 5 1 5 | 6 8 3 2 | 20 75 | 5052 | 0.007321 | | 2 5 1 5 | 3 9 1 2 | 3 76 | 5103 | 0.007963 | | 2 5 1 5 | 4 9 1 2 | 4 76 | 5104 | -0.016977 | | 2 5 1 5 | 3 9 3 2 | 17 76 | 5117 | 0.027130 | | 2 5 1 5 | 4 9 3 2 | 18 76 | 5118 | 0.010655 | | 2 5 1 5 | 3 11 3 2 | 17 78 | 5253 | 0.010138 | | 2 5 1 5 | 6 11 3 2 | 20 78 | 5256 | -0.008246 | | 2 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.013385 | | 2 5 1 5 | 4 12 1 2 | 4 79 | 5308 | 0.007254 | | 2 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.012489 | | 1 5 2 5 | 12 10 1 1 | 33 63 | 4249 | -0.006700 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.028106 | | 1 5 2 5 | 11 6 1 2 | 32 73 | 4928 | 0.007270 | | 1 5 2 5 | 2 7 1 2 | 23 74 | 4987 | -0.007867 | | 1 5 2 5 | 9 8 1 2 | 30 75 | 5062 | 0.009637 | | 1 5 2 5 | 10 8 1 2 | 31 75 | 5063 | 0.010841 | | 1 5 2 5 | 3 9 1 2 | 24 76 | 5124 | 0.021770 | | 1 5 2 5 | 4 9 1 2 | 25 76 | 5125 | 0.006547 | | 1 5 2 5 | 10 10 1 2 | 31 77 | 5199 | -0.013837 | | 1 5 2 5 | 8 11 1 2 | 29 78 | 5265 | 0.009497 | | 1 5 2 5 | 10 11 1 2 | 31 78 | 5267 | 0.006434 | | 1 5 2 5 | 9 13 1 2 | 30 80 | 5402 | 0.008477 | | 4 5 3 5 | 2 11 1 2 | 36 78 | 5272 | 0.010028 | | 6 5 5 5 | 2 10 2 1 | 46 63 | 4262 | 0.006533 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.007317 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.018458 | | 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.010399 | | 6 5 5 5 | 1 7 2 2 | 45 74 | 5009 | -0.011547 | | 6 5 5 5 | 2 7 2 2 | 46 74 | 5010 | -0.014877 | | 6 5 5 5 | 3 7 2 2 | 47 74 | 5011 | -0.006763 | | 6 5 5 5 | 6 8 1 2 | 43 75 | 5075 | 0.013531 | | 6 5 5 5 | 6 8 2 2 | 50 75 | 5082 | 0.017662 | | 6 5 5 5 | 1 11 1 2 | 38 78 | 5274 | 0.006258 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | 0.010908 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | 0.011341 | | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.025000 | | 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | -0.012449 | | 5 5 6 5 | 6 11 1 2 | 57 78 | 5293 | 0.007357 | | 5 5 6 5 | 5 12 1 2 | 56 79 | 5360 | 0.006676 | | 2 6 1 6 | 3 2 1 1 | 3 83 | 5579 | 0.007534 | | 5 7 6 7 | 5 4 1 1 | 56 92 | 6244 | 0.013837 | | 2 3 3 1 | 7 2 1 3 | 23 16 | 7128 | -0.007156 | | 4 7 1 5 | 3 4 2 2 | 6 48 | 8487 | 0.010281 | | 4 7 1 5 | 1 4 3 2 | 7 48 | 8488 | -0.007077 | | 4 7 1 5 | 2 4 3 2 | 8 48 | 8489 | 0.008392 | | 2 7 3 5 | 2 6 1 1 | 18 43 | 8284 | 0.006763 | | 2 7 3 5 | 3 3 1 2 | 19 47 | 8457 | 0.008479 | | 6 5 1 1 | 5 4 3 3 | 19 32 | 11511 | -0.009304 | | 6 5 1 1 | 6 4 3 3 | 20 32 | 11512 | -0.011798 | | 6 5 1 1 | 7 4 3 3 | 21 32 | 11513 | -0.019821 | | 6 5 1 1 | 6 5 1 3 | 6 33 | 11566 | -0.017251 | | 6 5 1 1 | 3 5 2 3 | 10 33 | 11570 | 0.007629 | | 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.022393 | | 6 5 1 1 | 6 5 3 3 | 20 33 | 11580 | 0.020197 | | 6 5 1 1 | 7 5 3 3 | 21 33 | 11581 | -0.009892 | | 6 5 1 1 | 7 6 1 3 | 7 34 | 11635 | -0.012236 | | 6 5 1 1 | 7 6 2 3 | 14 34 | 11642 | -0.008580 | | 5 5 2 1 | 3 4 1 3 | 24 32 | 11516 | -0.007134 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | 0.020416 | | 5 5 2 1 | 14 4 1 3 | 35 32 | 11527 | 0.014748 | | 5 5 2 1 | 2 5 1 3 | 23 33 | 11583 | -0.006426 | | 5 5 2 1 | 5 5 1 3 | 26 33 | 11586 | -0.016970 | | 5 5 2 1 | 6 5 1 3 | 27 33 | 11587 | 0.016057 | | 5 5 2 1 | 7 5 1 3 | 28 33 | 11588 | -0.008522 | | 5 5 2 1 | 13 6 1 3 | 34 34 | 11662 | -0.007180 | | 8 5 3 1 | 2 4 1 3 | 37 32 | 11529 | 0.009548 | | 2 5 5 1 | 2 4 2 3 | 47 32 | 11539 | -0.022196 | | 2 5 5 1 | 3 4 2 3 | 48 32 | 11540 | -0.007114 | | 2 5 5 1 | 3 5 2 3 | 48 33 | 11608 | -0.011885 | | 2 5 5 1 | 4 5 2 3 | 49 33 | 11609 | -0.012223 | | 2 5 5 1 | 3 6 2 3 | 48 34 | 11676 | 0.012187 | | 1 5 6 1 | 2 4 1 3 | 54 32 | 11546 | -0.015856 | | 1 5 6 1 | 10 5 1 3 | 62 33 | 11622 | 0.007589 | | 1 5 6 1 | 2 6 1 3 | 54 34 | 11682 | -0.008221 | | 1 5 6 1 | 3 6 1 3 | 55 34 | 11683 | 0.008073 | | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.007285 | | 6 1 1 5 | 6 10 1 2 | 6 79 | 14694 | 0.010997 | | 6 1 1 5 | 7 10 1 2 | 7 79 | 14695 | 0.006584 | | 5 1 2 5 | 5 10 1 1 | 26 66 | 13830 | 0.010549 | | 5 1 2 5 | 13 13 1 2 | 34 82 | 14926 | 0.006774 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.026142 | | 2 1 5 5 | 6 6 1 2 | 44 75 | 14460 | 0.018437 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.012250 | | 2 1 5 5 | 6 6 2 2 | 51 75 | 14467 | 0.015393 | | 2 1 5 5 | 1 8 2 2 | 46 77 | 14598 | -0.009462 | | 2 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.007307 | | 2 1 5 5 | 3 13 2 2 | 48 82 | 14940 | -0.006368 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | 0.009925 | | 1 1 6 5 | 7 5 1 2 | 59 74 | 14407 | 0.011657 | | 1 1 6 5 | 8 10 1 2 | 60 79 | 14748 | 0.010295 | | 1 1 6 5 | 10 12 1 2 | 62 81 | 14886 | -0.013907 | | 1 1 6 5 | 11 12 1 2 | 63 81 | 14887 | -0.009418 | | 1 1 6 5 | 3 13 1 2 | 55 82 | 14947 | -0.006821 | | 4 1 7 5 | 2 10 1 2 | 67 79 | 14755 | 0.009826 | | 2 2 5 6 | 5 2 2 1 | 50 84 | 15078 | 0.006462 | | 6 3 1 7 | 7 4 2 1 | 14 93 | 15654 | 0.009462 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.014260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197543 Printed all double excitations greater than 0.006250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4953 % Double Excitation Contribution : 3.5047 % ||T1||/||T2|| : 5.2472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.234089 | | 2 1 | 1 3 | 15 | | 0.945853 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.053705 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.046319 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | -0.041308 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.043370 | | 4 1 7 5 | 1 8 1 1 | 66 64 | 13734 | 0.046291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037442 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5867902313 15.9673744348 2 1.0914788958 29.7006515901 3 1.2557916977 34.1718303735 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.914691808335618 @@ 2 2 -197.410003143864373 @@ 2 3 -197.245690341954003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0674 % Double Excitation Contribution (+/-): 0.2525 % / 0.6800 % ||T1||/||T2|| : 10.3069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.984892 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.033832 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.023493 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2789 % Double Excitation Contribution (+/-): 0.1712 % / 0.5499 % ||T1||/||T2|| : 11.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.874539 | | 5 6 | 3 1 | 54 | | 0.415586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | -0.004252 | | 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | -0.006496 | | 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.006105 | | 1 1 2 1 | 4 5 1 3 | 25 31 | (+) 2065 | 0.004697 | | 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.006404 | | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.003406 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | 0.004233 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | -0.005275 | | 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006709 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004252 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006496 | | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.004937 | | 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.007222 | | 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | -0.007509 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.004359 | | 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.003703 | | 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | 0.004672 | | 2 5 1 5 | 2 7 3 2 | 16 74 | (-) 4980 | 0.004724 | | 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.009059 | | 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.003638 | | 2 5 1 5 | 4 8 3 2 | 18 75 | (-) 5050 | 0.003527 | | 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004328 | | 2 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | -0.003644 | | 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | -0.005240 | | 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | 0.004173 | | 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.004798 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | 0.005633 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.006353 | | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.006309 | | 1 5 2 5 | 2 7 1 2 | 23 74 | (-) 4987 | 0.003460 | | 1 5 2 5 | 9 8 1 2 | 30 75 | (-) 5062 | -0.004373 | | 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | -0.005396 | | 1 5 2 5 | 12 8 1 2 | 33 75 | (+) 5065 | -0.004396 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | 0.007658 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | -0.011201 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (+) 5199 | -0.003464 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | -0.006698 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | 0.004721 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | -0.005040 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | 0.004468 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | -0.005080 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.003882 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.004477 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.006836 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.011457 | | 6 5 5 5 | 7 7 1 2 | 44 74 | (-) 5008 | 0.004608 | | 6 5 5 5 | 2 7 2 2 | 46 74 | (-) 5010 | 0.004745 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | 0.009010 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | -0.008119 | | 6 5 5 5 | 7 8 1 2 | 44 75 | (+) 5076 | -0.003769 | | 6 5 5 5 | 1 8 2 2 | 45 75 | (+) 5077 | 0.003837 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | 0.006329 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | -0.008987 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.004174 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.007039 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.004607 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.006862 | | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.012280 | | 5 5 6 5 | 8 7 1 2 | 59 74 | (-) 5023 | 0.003696 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.005397 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | 0.003975 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | -0.003771 | | 5 5 6 5 | 7 11 1 2 | 58 78 | (-) 5294 | 0.003466 | | 5 5 6 5 | 8 11 1 2 | 59 78 | (+) 5295 | 0.003434 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (+) 6244 | 0.003464 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006698 | | 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.007214 | | 4 3 1 1 | 3 4 2 3 | 6 18 | (+) 7197 | -0.004108 | | 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.004688 | | 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003640 | | 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.004950 | | 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.004087 | | 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | -0.007716 | | 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.004679 | | 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | 0.008227 | | 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.008800 | | 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.003772 | | 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.012700 | | 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.009448 | | 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.005676 | | 6 5 1 1 | 7 6 1 3 | 7 34 | (-) 11635 | 0.005440 | | 6 5 1 1 | 7 6 2 3 | 14 34 | (-) 11642 | 0.004621 | | 5 5 2 1 | 3 4 1 3 | 24 32 | (-) 11516 | 0.003468 | | 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.008848 | | 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | -0.006602 | | 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.008584 | | 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.007472 | | 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004198 | | 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | 0.005837 | | 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | -0.004624 | | 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.009879 | | 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | 0.003685 | | 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | 0.010142 | | 2 5 5 1 | 3 6 2 3 | 48 34 | (-) 11676 | -0.004237 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.005805 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.007861 | | 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | -0.005669 | | 1 5 6 1 | 11 5 1 3 | 63 33 | (-) 11623 | -0.004031 | | 1 5 6 1 | 2 6 1 3 | 54 34 | (-) 11682 | 0.004436 | | 1 5 6 1 | 3 6 1 3 | 55 34 | (-) 11683 | -0.004373 | | 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.007118 | | 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | -0.005210 | | 6 1 1 5 | 3 8 2 2 | 10 77 | (-) 14562 | 0.003651 | | 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.003627 | | 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004589 | | 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.004854 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.005060 | | 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.003917 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.008060 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.004915 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.006598 | | 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | -0.004050 | | 2 1 5 5 | 3 13 2 2 | 48 82 | (-) 14940 | 0.003570 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.010281 | | 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.007755 | | 1 1 6 5 | 6 7 1 2 | 58 76 | (-) 14542 | 0.003467 | | 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004441 | | 1 1 6 5 | 10 12 1 2 | 62 81 | (-) 14886 | 0.003507 | | 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | -0.003651 | | 1 1 6 5 | 3 13 1 2 | 55 82 | (-) 14947 | 0.003421 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004530 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.004757 | | 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004050 | | 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | -0.004864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.003397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8887 % Double Excitation Contribution (+/-): 0.2637 % / 0.8476 % ||T1||/||T2|| : 9.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.557732 | | 2 1 | 1 3 | 15 | | 0.765235 | | 5 6 | 3 1 | 54 | | 0.233794 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.023006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021083 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6118471752 16.6492085616 2 1.1523747710 31.3577126477 3 1.2871213871 35.0243545899 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.889634864464909 @@ 3 2 -197.349107268638136 @@ 3 3 -197.214360652519957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9345 % Double Excitation Contribution : 3.0655 % ||T1||/||T2|| : 5.6233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.979916 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.039167 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051614 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.055981 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.071243 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.037470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5584 % Double Excitation Contribution : 2.4416 % ||T1||/||T2|| : 6.3212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.890442 | | 5 7 | 3 1 | 57 | | 0.383106 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 5 1 3 | 24 31 | 2064 | 0.013363 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 2539 | 0.013363 | | 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.007106 | | 5 1 7 1 | 12 9 1 2 | 66 22 | 1494 | 0.013976 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.016064 | | 3 5 1 5 | 4 6 3 2 | 18 73 | 4914 | 0.013837 | | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | 0.011341 | | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | 0.010908 | | 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | -0.012449 | | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.025000 | | 3 5 1 5 | 2 13 3 2 | 16 80 | 5388 | 0.007963 | | 3 5 1 5 | 3 13 3 2 | 17 80 | 5389 | -0.016977 | | 1 5 3 5 | 9 10 1 1 | 33 63 | 4249 | -0.006700 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.008327 | | 1 5 3 5 | 7 10 1 2 | 31 77 | 5199 | -0.008747 | | 1 5 3 5 | 5 11 1 2 | 29 78 | 5265 | -0.007867 | | 1 5 3 5 | 12 11 1 2 | 36 78 | 5272 | -0.017349 | | 1 5 3 5 | 6 12 1 2 | 30 79 | 5334 | 0.008857 | | 1 5 3 5 | 9 12 1 2 | 33 79 | 5337 | 0.007321 | | 1 5 3 5 | 6 13 1 2 | 30 80 | 5402 | 0.021770 | | 1 5 3 5 | 7 13 1 2 | 31 80 | 5403 | 0.006547 | | 1 5 3 5 | 13 13 1 2 | 37 80 | 5409 | 0.027130 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.018458 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.028106 | | 7 5 5 5 | 6 12 1 2 | 43 79 | 5347 | 0.009637 | | 7 5 5 5 | 7 12 1 2 | 44 79 | 5348 | 0.010841 | | 7 5 5 5 | 1 13 1 2 | 38 80 | 5410 | 0.010655 | | 7 5 5 5 | 7 14 1 2 | 44 81 | 5484 | 0.013837 | | 8 5 6 5 | 2 10 1 1 | 53 63 | 4269 | 0.006533 | | 8 5 6 5 | 1 10 1 2 | 52 77 | 5220 | 0.007270 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.007317 | | 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.010399 | | 5 5 7 5 | 4 11 1 2 | 58 78 | 5294 | -0.011547 | | 5 5 7 5 | 5 11 1 2 | 59 78 | 5295 | -0.014877 | | 5 5 7 5 | 6 11 1 2 | 60 78 | 5296 | 0.006763 | | 5 5 7 5 | 2 12 1 2 | 56 79 | 5360 | 0.017662 | | 5 5 7 5 | 9 12 1 2 | 63 79 | 5367 | 0.013531 | | 3 6 1 6 | 2 2 1 1 | 2 83 | 5578 | 0.007357 | | 3 6 1 6 | 2 2 3 1 | 16 83 | 5592 | 0.012489 | | 3 6 1 6 | 1 3 2 1 | 8 84 | 5652 | 0.006676 | | 3 6 1 6 | 2 6 3 1 | 16 87 | 5864 | 0.007534 | | 4 6 2 6 | 2 2 1 1 | 23 83 | 5599 | 0.013385 | | 4 6 2 6 | 3 2 1 1 | 24 83 | 5600 | 0.007254 | | 1 6 3 6 | 6 1 1 1 | 30 82 | 5538 | 0.010138 | | 1 6 3 6 | 9 1 1 1 | 33 82 | 5541 | -0.008246 | | 7 6 5 6 | 5 1 1 1 | 42 82 | 5550 | 0.010028 | | 7 6 5 6 | 7 1 1 1 | 44 82 | 5552 | 0.006258 | | 7 6 5 6 | 5 1 2 1 | 49 82 | 5557 | 0.009497 | | 7 6 5 6 | 7 1 2 1 | 51 82 | 5559 | 0.006434 | | 7 6 5 6 | 6 3 2 1 | 50 84 | 5694 | 0.008477 | | 2 1 3 2 | 7 6 1 1 | 23 27 | 7601 | -0.007156 | | 3 6 2 5 | 6 6 1 1 | 15 43 | 8281 | 0.006763 | | 4 5 1 6 | 3 8 2 1 | 6 59 | 8960 | 0.010281 | | 4 5 1 6 | 1 8 3 1 | 7 59 | 8961 | -0.007077 | | 4 5 1 6 | 2 8 3 1 | 8 59 | 8962 | 0.008392 | | 2 5 3 6 | 3 7 1 1 | 19 58 | 8930 | 0.008479 | | 7 5 1 1 | 2 9 1 3 | 2 37 | 11834 | -0.022196 | | 7 5 1 1 | 3 9 1 3 | 3 37 | 11835 | -0.007114 | | 7 5 1 1 | 3 10 2 3 | 10 38 | 11910 | 0.007589 | | 7 5 1 1 | 3 11 1 3 | 3 39 | 11971 | 0.012187 | | 8 5 2 1 | 1 9 1 3 | 22 37 | 11854 | -0.017251 | | 8 5 2 1 | 2 10 1 3 | 23 38 | 11923 | -0.008580 | | 5 5 3 1 | 11 8 1 3 | 35 36 | 11799 | -0.009304 | | 5 5 3 1 | 12 8 1 3 | 36 36 | 11800 | -0.011798 | | 5 5 3 1 | 13 8 1 3 | 37 36 | 11801 | -0.019821 | | 5 5 3 1 | 2 9 1 3 | 26 37 | 11858 | 0.007629 | | 5 5 3 1 | 11 9 1 3 | 35 37 | 11867 | -0.016970 | | 5 5 3 1 | 12 9 1 3 | 36 37 | 11868 | 0.016057 | | 5 5 3 1 | 13 9 1 3 | 37 37 | 11869 | -0.008522 | | 5 5 3 1 | 6 10 1 3 | 30 38 | 11930 | -0.012236 | | 3 5 5 1 | 2 8 1 3 | 40 36 | 11804 | -0.007134 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | 0.020416 | | 3 5 5 1 | 6 8 2 3 | 51 36 | 11815 | 0.014748 | | 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.022393 | | 3 5 5 1 | 5 9 1 3 | 43 37 | 11875 | 0.020197 | | 3 5 5 1 | 6 9 1 3 | 44 37 | 11876 | -0.009892 | | 3 5 5 1 | 1 9 2 3 | 46 37 | 11878 | -0.006426 | | 3 5 5 1 | 5 10 2 3 | 50 38 | 11950 | -0.007180 | | 4 5 6 1 | 1 8 1 3 | 53 36 | 11817 | 0.009548 | | 1 5 7 1 | 8 8 1 3 | 63 36 | 11827 | -0.015856 | | 1 5 7 1 | 9 9 1 3 | 64 37 | 11896 | -0.011885 | | 1 5 7 1 | 10 9 1 3 | 65 37 | 11897 | -0.012223 | | 1 5 7 1 | 8 10 1 3 | 63 38 | 11963 | -0.008221 | | 1 5 7 1 | 9 10 1 3 | 64 38 | 11964 | 0.008073 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | 0.009925 | | 7 1 1 5 | 7 10 1 2 | 7 79 | 14695 | 0.011657 | | 5 1 3 5 | 2 10 1 1 | 26 66 | 13830 | 0.010549 | | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.007285 | | 1 1 7 5 | 3 5 1 2 | 58 74 | 14406 | 0.009462 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.012250 | | 1 1 7 5 | 5 10 1 2 | 60 79 | 14748 | 0.015393 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.026142 | | 1 1 7 5 | 12 10 1 2 | 67 79 | 14755 | 0.018437 | | 1 1 7 5 | 7 12 1 2 | 62 81 | 14886 | 0.009462 | | 7 2 1 6 | 1 2 2 1 | 8 84 | 15036 | 0.009826 | | 7 2 1 6 | 1 2 3 1 | 15 84 | 15043 | 0.010295 | | 7 2 1 6 | 3 4 2 1 | 10 86 | 15174 | -0.013907 | | 7 2 1 6 | 4 4 2 1 | 11 86 | 15175 | -0.009418 | | 7 2 1 6 | 3 5 1 1 | 3 87 | 15235 | -0.006368 | | 8 2 2 6 | 1 1 1 1 | 22 83 | 14982 | 0.010997 | | 8 2 2 6 | 2 1 1 1 | 23 83 | 14983 | 0.006584 | | 3 2 5 6 | 5 4 2 1 | 50 86 | 15214 | 0.006774 | | 1 2 7 6 | 7 1 1 1 | 62 83 | 15022 | -0.007307 | | 1 2 7 6 | 9 4 1 1 | 64 86 | 15228 | -0.006821 | | 1 2 7 6 | 11 6 1 1 | 66 88 | 15366 | 0.006462 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.014260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197543 Printed all double excitations greater than 0.006250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4953 % Double Excitation Contribution : 3.5047 % ||T1||/||T2|| : 5.2472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.234089 | | 3 1 | 1 3 | 15 | | 0.945853 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.041308 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.053705 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.046319 | | 1 1 7 5 | 11 8 1 1 | 66 64 | 13734 | 0.046291 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.043370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037442 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5867902313 15.9673744348 2 1.0914788958 29.7006515901 3 1.2557916977 34.1718303735 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.914691808335618 @@ 3 2 -197.410003143864373 @@ 3 3 -197.245690341953974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0674 % Double Excitation Contribution (+/-): 0.2525 % / 0.6800 % ||T1||/||T2|| : 10.3069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.984892 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028016 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.033832 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.023493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2789 % Double Excitation Contribution (+/-): 0.1712 % / 0.5499 % ||T1||/||T2|| : 11.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.874539 | | 5 7 | 3 1 | 57 | | 0.415586 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004252 | | 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006496 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | 0.004252 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | 0.006496 | | 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.006105 | | 7 1 5 1 | 1 9 1 3 | 38 35 | (+) 2350 | 0.004697 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | 0.004233 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | -0.005275 | | 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006709 | | 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.006404 | | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.003406 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (+) 4914 | 0.003464 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006698 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.004607 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.006862 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.004174 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.007039 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.004359 | | 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.003703 | | 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | 0.004672 | | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.005397 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.012280 | | 3 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | 0.003696 | | 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004328 | | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.004937 | | 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.007222 | | 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | -0.007509 | | 1 5 3 5 | 5 11 1 2 | 29 78 | (-) 5265 | 0.003460 | | 1 5 3 5 | 12 11 1 2 | 36 78 | (-) 5272 | 0.004724 | | 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.009059 | | 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.003638 | | 1 5 3 5 | 7 12 1 2 | 31 79 | (-) 5335 | 0.003527 | | 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | -0.011201 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.011457 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.006309 | | 7 5 5 5 | 6 12 1 2 | 43 79 | (-) 5347 | -0.004373 | | 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | -0.005396 | | 7 5 5 5 | 2 12 2 2 | 46 79 | (+) 5350 | -0.004396 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (+) 5484 | 0.003464 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | 0.006698 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.003882 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.004477 | | 5 5 7 5 | 3 11 1 2 | 57 78 | (-) 5293 | 0.004608 | | 5 5 7 5 | 5 11 1 2 | 59 78 | (-) 5295 | 0.004745 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | 0.006329 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | -0.008987 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | 0.009010 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | -0.008119 | | 5 5 7 5 | 10 12 1 2 | 64 79 | (+) 5368 | -0.003769 | | 5 5 7 5 | 11 12 1 2 | 65 79 | (+) 5369 | 0.003837 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | 0.003975 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | -0.003771 | | 3 6 1 6 | 3 2 1 1 | 3 83 | (-) 5579 | 0.003466 | | 3 6 1 6 | 4 2 1 1 | 4 83 | (+) 5580 | 0.003434 | | 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | -0.006353 | | 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | -0.004798 | | 1 6 3 6 | 5 1 1 1 | 29 82 | (-) 5537 | -0.003644 | | 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | -0.005240 | | 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | 0.004173 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | 0.004468 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | -0.005080 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | 0.004721 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | -0.005040 | | 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.007214 | | 4 1 1 2 | 3 8 2 1 | 6 29 | (+) 7670 | -0.004108 | | 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.004688 | | 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003640 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.006836 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.004950 | | 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.004087 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | -0.007658 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | -0.007716 | | 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | -0.005633 | | 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.009879 | | 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | -0.005669 | | 7 5 1 1 | 4 10 2 3 | 11 38 | (-) 11911 | -0.004031 | | 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | 0.010142 | | 7 5 1 1 | 3 11 1 3 | 3 39 | (-) 11971 | -0.004237 | | 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.008800 | | 8 5 2 1 | 2 10 1 3 | 23 38 | (-) 11923 | 0.004621 | | 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.004679 | | 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | 0.008227 | | 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.003772 | | 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.008584 | | 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.007472 | | 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004198 | | 5 5 3 1 | 6 10 1 3 | 30 38 | (-) 11930 | 0.005440 | | 3 5 5 1 | 2 8 1 3 | 40 36 | (-) 11804 | 0.003468 | | 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.008848 | | 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | -0.006602 | | 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.012700 | | 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.009448 | | 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.005676 | | 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | 0.005837 | | 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | -0.004624 | | 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.007861 | | 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | 0.003685 | | 1 5 7 1 | 8 10 1 3 | 63 38 | (-) 11963 | 0.004436 | | 1 5 7 1 | 9 10 1 3 | 64 38 | (-) 11964 | -0.004373 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.010281 | | 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.007755 | | 7 1 1 5 | 6 12 1 2 | 6 81 | (-) 14830 | 0.003467 | | 7 1 1 5 | 5 12 3 2 | 19 81 | (-) 14843 | 0.003651 | | 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004589 | | 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.007118 | | 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | -0.005210 | | 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.004854 | | 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004050 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.008060 | | 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.006598 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.005060 | | 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.003917 | | 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | 0.004050 | | 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.004757 | | 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004441 | | 7 2 1 6 | 3 4 2 1 | 10 86 | (-) 15174 | 0.003507 | | 7 2 1 6 | 3 5 1 1 | 3 87 | (-) 15235 | 0.003570 | | 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.003627 | | 1 2 7 6 | 9 4 1 1 | 64 86 | (-) 15228 | 0.003421 | | 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.005805 | | 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | -0.004864 | | 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.004915 | | 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004530 | | 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | 0.003651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.003397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8887 % Double Excitation Contribution (+/-): 0.2637 % / 0.8476 % ||T1||/||T2|| : 9.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.557732 | | 3 1 | 1 3 | 15 | | 0.765235 | | 5 7 | 3 1 | 57 | | 0.233794 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.023006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021083 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9550440934 25.9880717634 2 0.9588771626 26.0923748808 3 1.3725134082 37.3479896842 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.546437946227798 @@ 4 2 -197.542604877074666 @@ 4 3 -197.128968631432571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4294 % Double Excitation Contribution : 2.5706 % ||T1||/||T2|| : 6.1565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693791 | | 7 6 | 1 1 | 30 | | -0.693791 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040667 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040667 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040667 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1568 % Double Excitation Contribution : 2.8432 % ||T1||/||T2|| : 5.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693744 | | 7 6 | 1 1 | 30 | | 0.693744 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.042861 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048994 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042861 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.048994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.033724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9879 % Double Excitation Contribution : 6.0121 % ||T1||/||T2|| : 3.9539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.682805 | | 3 2 | 1 1 | 10 | | 0.682805 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.079529 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.067246 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.067246 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.079529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193895 Printed all double excitations greater than 0.049039 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9321133104 25.3640934171 2 0.9554051636 25.9978969822 3 1.3615803226 37.0504852921 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.569368729222958 @@ 4 2 -197.546076876068497 @@ 4 3 -197.139901717004818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2522 % Double Excitation Contribution (+/-): 0.1825 % / 0.5652 % ||T1||/||T2|| : 11.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.697581 | | 7 6 | 1 1 | 30 | | 0.697581 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019143 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1509 % Double Excitation Contribution (+/-): 0.1907 % / 0.6584 % ||T1||/||T2|| : 10.8064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.700012 | | 7 6 | 1 1 | 30 | | -0.700012 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023332 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4986 % Double Excitation Contribution (+/-): 0.3116 % / 1.1898 % ||T1||/||T2|| : 8.0997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.695780 | | 3 2 | 1 1 | 10 | | 0.695780 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.033637 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.033637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024506 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7103356158 19.3292153595 2 0.7536537792 20.5079625461 3 1.1671810707 31.7606125574 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.791146423844538 @@ 5 2 -197.747828260479878 @@ 5 3 -197.334300968942955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2937 % Double Excitation Contribution : 2.7063 % ||T1||/||T2|| : 5.9959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.696314 | | 3 7 | 1 1 | 90 | | 0.696314 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046685 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.048868 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046685 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.048868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197275 Printed all double excitations greater than 0.032902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0897 % Double Excitation Contribution : 2.9103 % ||T1||/||T2|| : 5.7759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.694275 | | 3 7 | 1 1 | 90 | | 0.694275 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.046256 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.047328 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046256 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.047328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197068 Printed all double excitations greater than 0.034119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5456 % Double Excitation Contribution : 3.4544 % ||T1||/||T2|| : 5.2866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.966762 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.044747 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.052002 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.052002 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.047730 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.050967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037172 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6632805546 18.0487820115 2 0.6932420699 18.8640763136 3 1.1326309705 30.8204565073 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.838201484997114 @@ 5 2 -197.808239969777901 @@ 5 3 -197.368851069110747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2982 % Double Excitation Contribution (+/-): 0.2222 % / 0.4796 % ||T1||/||T2|| : 11.8947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.698120 | | 3 7 | 1 1 | 90 | | 0.698120 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020319 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2080 % Double Excitation Contribution (+/-): 0.1970 % / 0.5950 % ||T1||/||T2|| : 11.1921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702254 | | 3 7 | 1 1 | 90 | | -0.702254 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020699 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9911 % Double Excitation Contribution (+/-): 0.3014 % / 0.7075 % ||T1||/||T2|| : 9.9055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.964555 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.020157 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.022492 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.026314 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.022492 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.026314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020089 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6393964418 17.3988622393 2 0.7933966278 21.5894204699 3 1.2811328884 34.8613992513 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.862085597879457 @@ 6 2 -197.708085411845047 @@ 6 3 -197.220349151206278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1588 % Double Excitation Contribution : 2.8412 % ||T1||/||T2|| : 5.8477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.974937 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.037062 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.039687 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.064670 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197138 Printed all double excitations greater than 0.033712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8962 % Double Excitation Contribution : 3.1038 % ||T1||/||T2|| : 5.5874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.971030 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.036293 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.071661 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.037169 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.053888 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.038992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2705 % Double Excitation Contribution : 5.7295 % ||T1||/||T2|| : 4.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.961059 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.064576 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.103992 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.050187 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.071472 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.057109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194186 Printed all double excitations greater than 0.047873 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6203844702 16.8815201753 2 0.7833300558 21.3154951110 3 1.2642961393 34.4032480015 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.881097569489327 @@ 6 2 -197.718151983865596 @@ 6 3 -197.237185900350653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1622 % Double Excitation Contribution (+/-): 0.2258 % / 0.6120 % ||T1||/||T2|| : 10.8791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.989213 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.020901 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028712 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0841 % Double Excitation Contribution (+/-): 0.2279 % / 0.6880 % ||T1||/||T2|| : 10.4014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.986880 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.032267 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.021445 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.027802 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.020081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1969 % Double Excitation Contribution (+/-): 0.4196 % / 1.3835 % ||T1||/||T2|| : 7.3797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.970900 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.033575 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.050295 | | 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.035843 | | 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | 0.028639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026856 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6393964418 17.3988622393 2 0.7933966278 21.5894204699 3 1.2811328884 34.8613992513 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.862085597879457 @@ 7 2 -197.708085411845047 @@ 7 3 -197.220349151206307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1588 % Double Excitation Contribution : 2.8412 % ||T1||/||T2|| : 5.8477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.974937 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.037062 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046618 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.064670 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.039687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197138 Printed all double excitations greater than 0.033712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8962 % Double Excitation Contribution : 3.1038 % ||T1||/||T2|| : 5.5874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.971030 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.036293 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.053888 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.071661 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.037169 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.038992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2705 % Double Excitation Contribution : 5.7295 % ||T1||/||T2|| : 4.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.961059 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.064576 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.103992 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.050187 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.057109 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.071472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194186 Printed all double excitations greater than 0.047873 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6203844702 16.8815201753 2 0.7833300558 21.3154951110 3 1.2642961393 34.4032480015 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.881097569489327 @@ 7 2 -197.718151983865596 @@ 7 3 -197.237185900350653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1622 % Double Excitation Contribution (+/-): 0.2258 % / 0.6120 % ||T1||/||T2|| : 10.8791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.989213 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024102 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028712 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.020901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0841 % Double Excitation Contribution (+/-): 0.2279 % / 0.6880 % ||T1||/||T2|| : 10.4014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.986880 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.021445 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.027802 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.032267 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.020081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1969 % Double Excitation Contribution (+/-): 0.4196 % / 1.3835 % ||T1||/||T2|| : 7.3797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.970900 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.033575 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.050295 | | 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | 0.028639 | | 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.035843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026856 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7103355403 19.3292133062 2 0.7136364984 19.4190369445 3 1.5805997748 43.0103077555 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.791146499302670 @@ 8 2 -197.787845541232485 @@ 8 3 -196.920882264797029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2938 % Double Excitation Contribution : 2.7062 % ||T1||/||T2|| : 5.9960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.696314 | | 3 6 | 1 1 | 30 | | 0.696314 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.036365 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.043745 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.036365 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.043745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197275 Printed all double excitations greater than 0.032901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4146 % Double Excitation Contribution : 2.5854 % ||T1||/||T2|| : 6.1383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.696594 | | 3 6 | 1 1 | 30 | | -0.696594 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.034691 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.043318 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.034691 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.043318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0875 % Double Excitation Contribution : 99.9125 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.006601 | | 2 7 | 2 1 | 38 | | 0.010127 | | 3 6 | 1 1 | 30 | | 0.006601 | | 3 6 | 2 1 | 31 | | 0.010127 | | 6 3 | 1 1 | 17 | | -0.016443 | | 7 2 | 1 1 | 10 | | -0.016440 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.651942 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.651918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.005917 Printed all double excitations greater than 0.199912 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6932423866 18.8640849314 2 0.7154698792 19.4689257738 3 1.5736433283 42.8210132152 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.808239653080477 @@ 8 2 -197.786012160435661 @@ 8 3 -196.927838711367400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2080 % Double Excitation Contribution (+/-): 0.1970 % / 0.5950 % ||T1||/||T2|| : 11.1923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702253 | | 3 6 | 1 1 | 30 | | 0.702253 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020671 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1433 % Double Excitation Contribution (+/-): 0.2138 % / 0.6429 % ||T1||/||T2|| : 10.7580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702761 | | 3 6 | 1 1 | 30 | | -0.702761 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.020843 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6780 % Double Excitation Contribution (+/-): 0.1417 % / 99.1803 % ||T1||/||T2|| : 0.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | -0.056874 | | 7 2 | 1 1 | 10 | | -0.056864 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.670831 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.670737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.016468 Printed all double excitations greater than 0.199321 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -198.5014820396442019 Iter. 1: Coupled cluster CC3 energy : -198.5114898703077131 Iter. 2: Coupled cluster CC3 energy : -198.5113153676498712 Iter. 3: Coupled cluster CC3 energy : -198.5114135342639656 Iter. 4: Coupled cluster CC3 energy : -198.5114321154817674 Iter. 5: Coupled cluster CC3 energy : -198.5114297286333169 Iter. 6: Coupled cluster CC3 energy : -198.5114297806510137 Iter. 7: Coupled cluster CC3 energy : -198.5114298345706629 Iter. 8: Coupled cluster CC3 energy : -198.5114298249588956 CC3 energy converged to within 0.10D-07 is -198.511429824959 Final 2-norm of the CC vector function: 2.07483877D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.9837607432 Total RSTAR energy: -198.5014820396 Total CC3 energy: -198.5114298250 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.256208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9607553485 26.1434829210 2 1.0682777427 29.0693160994 3 1.2560863876 34.1798492949 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.550674476415651 @@ 1 2 -197.443152082266266 @@ 1 3 -197.255343437320903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2308 % Double Excitation Contribution : 2.7692 % ||T1||/||T2|| : 5.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.693956 | | 7 7 | 1 1 | 89 | | -0.693956 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.034823 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.034823 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.052638 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.052638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4177 % Double Excitation Contribution : 3.5823 % ||T1||/||T2|| : 5.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.658888 | | 7 7 | 1 1 | 89 | | 0.658888 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.051796 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.075672 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.196385 Printed all double excitations greater than 0.037854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4594 % Double Excitation Contribution : 4.5406 % ||T1||/||T2|| : 4.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.940865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.043863 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.056121 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.056121 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.053649 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.053649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042617 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= 1.256086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.960755 26.143477 2 1.068277 29.069307 3 1.256086 34.179843 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.255343651232266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2308 % Double Excitation Contribution : 2.7692 % ||T1||/||T2|| : 5.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.693956 | | 7 7 | 1 1 | 89 | | -0.693956 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.034823 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.034823 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.052638 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.052638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4177 % Double Excitation Contribution : 3.5823 % ||T1||/||T2|| : 5.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.658888 | | 7 7 | 1 1 | 89 | | 0.658888 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.051796 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.075672 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.196385 Printed all double excitations greater than 0.037854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4594 % Double Excitation Contribution : 4.5406 % ||T1||/||T2|| : 4.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.940865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.043863 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.056121 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.056121 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.053649 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.053649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042617 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.068277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.960564 26.138276 2 1.067988 29.061434 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.067988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.960564 26.138264 2 1.067987 29.061416 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.443442402553899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2504 % Double Excitation Contribution : 2.7496 % ||T1||/||T2|| : 5.9472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.694028 | | 7 7 | 1 1 | 89 | | -0.694028 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.034687 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.034687 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.052294 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.052294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4548 % Double Excitation Contribution : 3.5452 % ||T1||/||T2|| : 5.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.659099 | | 7 7 | 1 1 | 89 | | 0.659099 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.051372 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.074887 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037657 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.960564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.960464 26.135560 Converged root to diff. 0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.550965626531195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2607 % Double Excitation Contribution : 2.7393 % ||T1||/||T2|| : 5.9586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.694066 | | 7 7 | 1 1 | 89 | | -0.694066 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.034617 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.034617 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.052118 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.052118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197242 Printed all double excitations greater than 0.033102 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.183124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8979922751 24.4356128166 2 0.9346037453 25.4318615961 3 1.1846078128 32.2348183311 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.613437549810982 @@ 1 2 -197.576826079706933 @@ 1 3 -197.326822012200779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2867 % Double Excitation Contribution (+/-): 0.3513 % / 0.3620 % ||T1||/||T2|| : 11.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.681939 | | 7 7 | 1 1 | 89 | | 0.681939 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.032507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1095 % Double Excitation Contribution (+/-): 0.2151 % / 0.6754 % ||T1||/||T2|| : 10.5497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.697027 | | 7 7 | 1 1 | 89 | | 0.697027 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.040265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8185 % Double Excitation Contribution (+/-): 0.3259 % / 0.8556 % ||T1||/||T2|| : 9.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.943170 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.027621 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.027621 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.024625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021740 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= 1.184608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897995 24.435699 2 0.934607 25.431949 3 1.184612 32.234923 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.326818181139600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2867 % Double Excitation Contribution (+/-): 0.3513 % / 0.3620 % ||T1||/||T2|| : 11.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.681939 | | 7 7 | 1 1 | 89 | | 0.681939 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.032507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1095 % Double Excitation Contribution (+/-): 0.2151 % / 0.6754 % ||T1||/||T2|| : 10.5497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.697027 | | 7 7 | 1 1 | 89 | | 0.697027 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.040265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8185 % Double Excitation Contribution (+/-): 0.3259 % / 0.8556 % ||T1||/||T2|| : 9.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.943170 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.027621 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.027621 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.024625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021740 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= 0.934607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897672 24.426897 2 0.934323 25.424222 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= 0.934323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897671 24.426883 2 0.934322 25.424207 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.577107381658891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2934 % Double Excitation Contribution (+/-): 0.3469 % / 0.3597 % ||T1||/||T2|| : 11.8543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.681960 | | 7 7 | 1 1 | 89 | | 0.681960 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.032151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1180 % Double Excitation Contribution (+/-): 0.2133 % / 0.6687 % ||T1||/||T2|| : 10.6012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.697060 | | 7 7 | 1 1 | 89 | | 0.697060 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.039864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018782 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.897671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897631 24.425785 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.613798710720374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2943 % Double Excitation Contribution (+/-): 0.3464 % / 0.3594 % ||T1||/||T2|| : 11.8615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.681963 | | 7 7 | 1 1 | 89 | | 0.681963 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.032117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016802 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.287121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6153021246 16.7432225188 2 1.1518995724 31.3447818351 3 1.2878779424 35.0449415050 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.896127700319312 @@ 2 2 -197.359530252585756 @@ 2 3 -197.223551882601782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0500 % Double Excitation Contribution : 3.9500 % ||T1||/||T2|| : 4.9311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.975293 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.059235 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.086238 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.044029 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.070458 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.045204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0628 % Double Excitation Contribution : 2.9372 % ||T1||/||T2|| : 5.7485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.887074 | | 5 6 | 3 1 | 54 | | 0.384821 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.037602 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.036267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2678 % Double Excitation Contribution : 4.7322 % ||T1||/||T2|| : 4.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.274714 | | 2 1 | 1 3 | 15 | | 0.928612 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.058424 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.054131 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | -0.048665 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.072789 | | 4 1 7 5 | 1 8 1 1 | 66 64 | 13734 | 0.049003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043507 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= 1.287878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615304 16.743286 2 1.151899 31.344779 3 1.287879 35.044968 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.223550926467794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0500 % Double Excitation Contribution : 3.9500 % ||T1||/||T2|| : 4.9311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.975293 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.059235 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.086238 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.044029 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.070458 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.045204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0628 % Double Excitation Contribution : 2.9372 % ||T1||/||T2|| : 5.7485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.887074 | | 5 6 | 3 1 | 54 | | 0.384821 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.037602 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.036267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2678 % Double Excitation Contribution : 4.7322 % ||T1||/||T2|| : 4.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.274714 | | 2 1 | 1 3 | 15 | | 0.928612 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.058424 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.054131 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | -0.048665 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.072789 | | 4 1 7 5 | 1 8 1 1 | 66 64 | 13734 | 0.049003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043507 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= 1.151899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614987 16.734636 2 1.151944 31.345998 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.359485566934865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0894 % Double Excitation Contribution : 3.9106 % ||T1||/||T2|| : 4.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.975501 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058933 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.085537 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.043758 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.069752 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.044946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0812 % Double Excitation Contribution : 2.9188 % ||T1||/||T2|| : 5.7672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.887258 | | 5 6 | 3 1 | 54 | | 0.384600 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.037138 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.035828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034169 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614028 16.708562 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614026 16.708510 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.897403375202146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2148 % Double Excitation Contribution : 3.7852 % ||T1||/||T2|| : 5.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.976163 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057949 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.083301 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.042874 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.067515 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.044109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038911 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.255792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5908076803 16.0766947838 2 1.0911299698 29.6911568302 3 1.2551910941 34.1554871193 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.920622144621831 @@ 2 2 -197.420299855198436 @@ 2 3 -197.256238730827135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7890 % Double Excitation Contribution (+/-): 0.3312 % / 0.8798 % ||T1||/||T2|| : 9.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.983269 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041266 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.030185 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.034995 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.022047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1426 % Double Excitation Contribution (+/-): 0.2015 % / 0.6558 % ||T1||/||T2|| : 10.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.872572 | | 5 6 | 3 1 | 54 | | 0.418871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | -0.004466 | | 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | -0.006837 | | 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.006727 | | 1 1 2 1 | 4 5 1 3 | 25 31 | (+) 2065 | 0.005026 | | 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.007611 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | 0.004847 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | -0.005961 | | 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006991 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004466 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006837 | | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.006184 | | 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.008023 | | 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | -0.008313 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005258 | | 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.004078 | | 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | 0.004751 | | 2 5 1 5 | 2 7 3 2 | 16 74 | (-) 4980 | 0.005195 | | 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.009561 | | 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.003805 | | 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004691 | | 2 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | -0.003774 | | 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | -0.005490 | | 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | 0.004259 | | 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.004901 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | 0.005921 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.006621 | | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.008787 | | 1 5 2 5 | 2 7 1 2 | 23 74 | (-) 4987 | 0.003800 | | 1 5 2 5 | 9 8 1 2 | 30 75 | (-) 5062 | -0.004854 | | 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | -0.005972 | | 1 5 2 5 | 12 8 1 2 | 33 75 | (+) 5065 | -0.004660 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | 0.008761 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | -0.012703 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | -0.006995 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | 0.004975 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | -0.005217 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | 0.004690 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | -0.005330 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.004875 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.005724 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.009912 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.015833 | | 6 5 5 5 | 7 7 1 2 | 44 74 | (-) 5008 | 0.005003 | | 6 5 5 5 | 2 7 2 2 | 46 74 | (-) 5010 | 0.004864 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | 0.009771 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | -0.008767 | | 6 5 5 5 | 7 8 1 2 | 44 75 | (+) 5076 | -0.004031 | | 6 5 5 5 | 1 8 2 2 | 45 75 | (+) 5077 | 0.003989 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | 0.006934 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | -0.009843 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.004861 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.008471 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.005661 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.008306 | | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.013831 | | 5 5 6 5 | 8 7 1 2 | 59 74 | (-) 5023 | 0.003857 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.005952 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | 0.004120 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | -0.003944 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006995 | | 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.007690 | | 4 3 1 1 | 3 4 2 3 | 6 18 | (+) 7197 | -0.004399 | | 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.005220 | | 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003775 | | 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.006720 | | 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.004877 | | 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | -0.008904 | | 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.004890 | | 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | 0.008485 | | 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.009375 | | 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.003841 | | 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.013947 | | 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.009982 | | 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.005856 | | 6 5 1 1 | 7 6 1 3 | 7 34 | (-) 11635 | 0.005713 | | 6 5 1 1 | 7 6 2 3 | 14 34 | (-) 11642 | 0.004799 | | 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.009494 | | 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | -0.007112 | | 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.009401 | | 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.007981 | | 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004321 | | 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | 0.006091 | | 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | -0.004783 | | 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.010422 | | 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | 0.003820 | | 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | 0.011050 | | 2 5 5 1 | 3 6 2 3 | 48 34 | (-) 11676 | -0.004506 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006217 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008339 | | 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | -0.006097 | | 1 5 6 1 | 11 5 1 3 | 63 33 | (-) 11623 | -0.004446 | | 1 5 6 1 | 2 6 1 3 | 54 34 | (-) 11682 | 0.004730 | | 1 5 6 1 | 3 6 1 3 | 55 34 | (-) 11683 | -0.004691 | | 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.007960 | | 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | -0.005781 | | 6 1 1 5 | 3 8 1 2 | 3 77 | (-) 14555 | 0.004480 | | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.004153 | | 6 1 1 5 | 3 8 2 2 | 10 77 | (-) 14562 | 0.005373 | | 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.003862 | | 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004817 | | 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.006088 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.007033 | | 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004381 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.011407 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005586 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.007440 | | 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | -0.004360 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.011779 | | 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.008853 | | 1 1 6 5 | 6 7 1 2 | 58 76 | (-) 14542 | 0.003972 | | 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004677 | | 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | -0.003774 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004803 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.005011 | | 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004360 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.004635 | | 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | -0.005385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.003704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9446 % Double Excitation Contribution (+/-): 0.4477 % / 1.6077 % ||T1||/||T2|| : 6.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.614382 | | 2 1 | 1 3 | 15 | | 0.711740 | | 5 6 | 3 1 | 54 | | 0.238395 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.060291 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.036724 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.044188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028674 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= 1.255191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590805 16.076619 2 1.091130 29.691150 3 1.255190 34.155449 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.256240124453541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7890 % Double Excitation Contribution (+/-): 0.3312 % / 0.8798 % ||T1||/||T2|| : 9.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.983269 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041266 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.030185 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.034995 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.022047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1426 % Double Excitation Contribution (+/-): 0.2015 % / 0.6558 % ||T1||/||T2|| : 10.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.872572 | | 5 6 | 3 1 | 54 | | 0.418871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | -0.004466 | | 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | -0.006837 | | 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.006727 | | 1 1 2 1 | 4 5 1 3 | 25 31 | (+) 2065 | 0.005026 | | 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.007611 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | 0.004848 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | -0.005961 | | 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006991 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004466 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006837 | | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.006184 | | 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.008023 | | 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | -0.008313 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005258 | | 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.004078 | | 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | 0.004751 | | 2 5 1 5 | 2 7 3 2 | 16 74 | (-) 4980 | 0.005195 | | 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.009561 | | 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.003805 | | 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004691 | | 2 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | -0.003774 | | 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | -0.005490 | | 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | 0.004259 | | 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.004901 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | 0.005921 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.006621 | | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.008787 | | 1 5 2 5 | 2 7 1 2 | 23 74 | (-) 4987 | 0.003800 | | 1 5 2 5 | 9 8 1 2 | 30 75 | (-) 5062 | -0.004854 | | 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | -0.005972 | | 1 5 2 5 | 12 8 1 2 | 33 75 | (+) 5065 | -0.004660 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | 0.008761 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | -0.012703 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | -0.006995 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | 0.004975 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | -0.005217 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | 0.004690 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | -0.005330 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.004875 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.005724 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.009912 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.015833 | | 6 5 5 5 | 7 7 1 2 | 44 74 | (-) 5008 | 0.005003 | | 6 5 5 5 | 2 7 2 2 | 46 74 | (-) 5010 | 0.004864 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | 0.009771 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | -0.008767 | | 6 5 5 5 | 7 8 1 2 | 44 75 | (+) 5076 | -0.004031 | | 6 5 5 5 | 1 8 2 2 | 45 75 | (+) 5077 | 0.003989 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | 0.006934 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | -0.009843 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.004860 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.008471 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.005661 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.008306 | | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.013831 | | 5 5 6 5 | 8 7 1 2 | 59 74 | (-) 5023 | 0.003857 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.005952 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | 0.004120 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | -0.003944 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006995 | | 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.007690 | | 4 3 1 1 | 3 4 2 3 | 6 18 | (+) 7197 | -0.004399 | | 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.005220 | | 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003775 | | 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.006720 | | 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.004877 | | 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | -0.008904 | | 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.004890 | | 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | 0.008485 | | 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.009375 | | 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.003841 | | 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.013947 | | 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.009982 | | 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.005856 | | 6 5 1 1 | 7 6 1 3 | 7 34 | (-) 11635 | 0.005713 | | 6 5 1 1 | 7 6 2 3 | 14 34 | (-) 11642 | 0.004799 | | 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.009494 | | 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | -0.007112 | | 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.009401 | | 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.007981 | | 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004321 | | 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | 0.006091 | | 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | -0.004783 | | 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.010422 | | 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | 0.003820 | | 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | 0.011050 | | 2 5 5 1 | 3 6 2 3 | 48 34 | (-) 11676 | -0.004506 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006217 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008339 | | 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | -0.006097 | | 1 5 6 1 | 11 5 1 3 | 63 33 | (-) 11623 | -0.004446 | | 1 5 6 1 | 2 6 1 3 | 54 34 | (-) 11682 | 0.004730 | | 1 5 6 1 | 3 6 1 3 | 55 34 | (-) 11683 | -0.004691 | | 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.007960 | | 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | -0.005781 | | 6 1 1 5 | 3 8 1 2 | 3 77 | (-) 14555 | 0.004480 | | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.004153 | | 6 1 1 5 | 3 8 2 2 | 10 77 | (-) 14562 | 0.005373 | | 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.003862 | | 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004817 | | 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.006088 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.007033 | | 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004381 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.011407 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005586 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.007440 | | 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | -0.004360 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.011779 | | 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.008853 | | 1 1 6 5 | 6 7 1 2 | 58 76 | (-) 14542 | 0.003972 | | 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004677 | | 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | -0.003774 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004803 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.005011 | | 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004360 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.004635 | | 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | -0.005385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.003704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9446 % Double Excitation Contribution (+/-): 0.4477 % / 1.6077 % ||T1||/||T2|| : 6.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.614382 | | 2 1 | 1 3 | 15 | | 0.711740 | | 5 6 | 3 1 | 54 | | 0.238396 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.060291 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.036724 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.044188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028674 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= 1.091130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590415 16.066005 2 1.091178 29.692464 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.420251816758906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8038 % Double Excitation Contribution (+/-): 0.3269 % / 0.8692 % ||T1||/||T2|| : 9.0885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.983362 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.040864 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.029791 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.034601 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.021892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1483 % Double Excitation Contribution (+/-): 0.2003 % / 0.6514 % ||T1||/||T2|| : 10.7894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.872705 | | 5 6 | 3 1 | 54 | | 0.418618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | -0.004462 | | 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | -0.006831 | | 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.006708 | | 1 1 2 1 | 4 5 1 3 | 25 31 | (+) 2065 | 0.005018 | | 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.007560 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | 0.004818 | | 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | -0.005931 | | 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006986 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004462 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006831 | | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.006124 | | 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.008005 | | 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | -0.008291 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005220 | | 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.004061 | | 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | 0.004751 | | 2 5 1 5 | 2 7 3 2 | 16 74 | (-) 4980 | 0.005169 | | 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.009552 | | 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.003801 | | 2 5 1 5 | 4 8 3 2 | 18 75 | (-) 5050 | 0.003697 | | 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004683 | | 2 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | -0.003771 | | 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | -0.005484 | | 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | 0.004257 | | 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.004898 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | 0.005915 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.006616 | | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.008616 | | 1 5 2 5 | 2 7 1 2 | 23 74 | (-) 4987 | 0.003778 | | 1 5 2 5 | 9 8 1 2 | 30 75 | (-) 5062 | -0.004845 | | 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | -0.005958 | | 1 5 2 5 | 12 8 1 2 | 33 75 | (+) 5065 | -0.004655 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | 0.008725 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | -0.012652 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | -0.006990 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | 0.004970 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | -0.005213 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | 0.004684 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | -0.005324 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.004826 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.005661 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.009705 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.015563 | | 6 5 5 5 | 7 7 1 2 | 44 74 | (-) 5008 | 0.004987 | | 6 5 5 5 | 2 7 2 2 | 46 74 | (-) 5010 | 0.004864 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | 0.009755 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | -0.008754 | | 6 5 5 5 | 7 8 1 2 | 44 75 | (+) 5076 | -0.004026 | | 6 5 5 5 | 1 8 2 2 | 45 75 | (+) 5077 | 0.003988 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | 0.006921 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | -0.009823 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.004833 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.008400 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.005607 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.008236 | | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.013772 | | 5 5 6 5 | 8 7 1 2 | 59 74 | (-) 5023 | 0.003855 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.005925 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | 0.004119 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | -0.003939 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006990 | | 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.007680 | | 4 3 1 1 | 3 4 2 3 | 6 18 | (+) 7197 | -0.004392 | | 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.005199 | | 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003773 | | 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.006626 | | 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.004850 | | 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | -0.008865 | | 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.004885 | | 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | 0.008482 | | 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.009359 | | 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.003841 | | 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.013915 | | 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.009970 | | 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.005854 | | 6 5 1 1 | 7 6 1 3 | 7 34 | (-) 11635 | 0.005705 | | 6 5 1 1 | 7 6 2 3 | 14 34 | (-) 11642 | 0.004795 | | 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.009479 | | 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | -0.007103 | | 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.009377 | | 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.007970 | | 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004320 | | 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | 0.006086 | | 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | -0.004781 | | 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.010407 | | 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | 0.003818 | | 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | 0.011031 | | 2 5 5 1 | 3 6 2 3 | 48 34 | (-) 11676 | -0.004499 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006204 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008326 | | 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | -0.006087 | | 1 5 6 1 | 11 5 1 3 | 63 33 | (-) 11623 | -0.004436 | | 1 5 6 1 | 2 6 1 3 | 54 34 | (-) 11682 | 0.004727 | | 1 5 6 1 | 3 6 1 3 | 55 34 | (-) 11683 | -0.004684 | | 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.007937 | | 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | -0.005768 | | 6 1 1 5 | 3 8 1 2 | 3 77 | (-) 14555 | 0.004403 | | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.004057 | | 6 1 1 5 | 3 8 2 2 | 10 77 | (-) 14562 | 0.005258 | | 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.003857 | | 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004813 | | 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.006040 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.006935 | | 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004367 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.011217 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005567 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.007415 | | 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | -0.004353 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.011734 | | 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.008823 | | 1 1 6 5 | 6 7 1 2 | 58 76 | (-) 14542 | 0.003948 | | 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004672 | | 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | -0.003772 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004797 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.005006 | | 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004353 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.004546 | | 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | -0.005371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.003692 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589496 16.041004 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589493 16.040927 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.921936574296467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8404 % Double Excitation Contribution (+/-): 0.3165 % / 0.8431 % ||T1||/||T2|| : 9.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.983594 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.039841 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.028815 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.033624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021537 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.287121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6153021246 16.7432225188 2 1.1518995724 31.3447818351 3 1.2878779424 35.0449415050 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.896127700319283 @@ 3 2 -197.359530252585756 @@ 3 3 -197.223551882601811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0500 % Double Excitation Contribution : 3.9500 % ||T1||/||T2|| : 4.9311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.975293 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.045204 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.059235 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.070458 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.086238 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.044029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0628 % Double Excitation Contribution : 2.9372 % ||T1||/||T2|| : 5.7485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.887074 | | 5 7 | 3 1 | 57 | | 0.384821 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.037602 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.036267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2678 % Double Excitation Contribution : 4.7322 % ||T1||/||T2|| : 4.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.274714 | | 3 1 | 1 3 | 15 | | 0.928612 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.048665 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.058424 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.054131 | | 1 1 7 5 | 11 8 1 1 | 66 64 | 13734 | 0.049003 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.072789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043507 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= 1.287878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615304 16.743286 2 1.151899 31.344779 3 1.287879 35.044968 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.223550926467823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0500 % Double Excitation Contribution : 3.9500 % ||T1||/||T2|| : 4.9311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.975293 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.045204 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.059235 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.070458 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.086238 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.044029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0628 % Double Excitation Contribution : 2.9372 % ||T1||/||T2|| : 5.7485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.887074 | | 5 7 | 3 1 | 57 | | 0.384821 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.037602 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.036267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2678 % Double Excitation Contribution : 4.7322 % ||T1||/||T2|| : 4.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.274714 | | 3 1 | 1 3 | 15 | | 0.928612 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.048665 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.058424 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.054131 | | 1 1 7 5 | 11 8 1 1 | 66 64 | 13734 | 0.049003 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.072789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043507 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= 1.151899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614987 16.734636 2 1.151944 31.345998 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.359485566934836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0894 % Double Excitation Contribution : 3.9106 % ||T1||/||T2|| : 4.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.975501 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.044946 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058933 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.069752 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.085537 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.043758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0812 % Double Excitation Contribution : 2.9188 % ||T1||/||T2|| : 5.7672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.887258 | | 5 7 | 3 1 | 57 | | 0.384600 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.037138 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.035828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034169 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614028 16.708562 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614026 16.708510 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.897403375202146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2148 % Double Excitation Contribution : 3.7852 % ||T1||/||T2|| : 5.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.976163 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.044109 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057949 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.067515 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.083301 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.042874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038911 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.255792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5908076803 16.0766947838 2 1.0911299698 29.6911568302 3 1.2551910941 34.1554871193 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.920622144621831 @@ 3 2 -197.420299855198436 @@ 3 3 -197.256238730827135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7890 % Double Excitation Contribution (+/-): 0.3312 % / 0.8798 % ||T1||/||T2|| : 9.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.983269 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.022047 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.034995 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041266 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.030185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1426 % Double Excitation Contribution (+/-): 0.2015 % / 0.6558 % ||T1||/||T2|| : 10.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.872572 | | 5 7 | 3 1 | 57 | | 0.418871 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004466 | | 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006837 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | 0.004466 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | 0.006837 | | 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.006727 | | 7 1 5 1 | 1 9 1 3 | 38 35 | (+) 2350 | 0.005026 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | 0.004847 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | -0.005961 | | 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006991 | | 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.007611 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006995 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.005661 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.008306 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.004861 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.008471 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005258 | | 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.004078 | | 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | 0.004751 | | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.005952 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.013831 | | 3 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | 0.003857 | | 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004691 | | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.006184 | | 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.008023 | | 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | -0.008313 | | 1 5 3 5 | 5 11 1 2 | 29 78 | (-) 5265 | 0.003800 | | 1 5 3 5 | 12 11 1 2 | 36 78 | (-) 5272 | 0.005195 | | 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.009561 | | 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.003805 | | 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | -0.012703 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.015833 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.008787 | | 7 5 5 5 | 6 12 1 2 | 43 79 | (-) 5347 | -0.004854 | | 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | -0.005972 | | 7 5 5 5 | 2 12 2 2 | 46 79 | (+) 5350 | -0.004660 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | 0.006995 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.004875 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.005724 | | 5 5 7 5 | 3 11 1 2 | 57 78 | (-) 5293 | 0.005003 | | 5 5 7 5 | 5 11 1 2 | 59 78 | (-) 5295 | 0.004864 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | 0.006934 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | -0.009843 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | 0.009771 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | -0.008767 | | 5 5 7 5 | 10 12 1 2 | 64 79 | (+) 5368 | -0.004031 | | 5 5 7 5 | 11 12 1 2 | 65 79 | (+) 5369 | 0.003989 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | 0.004120 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | -0.003944 | | 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | -0.006621 | | 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | -0.004901 | | 1 6 3 6 | 5 1 1 1 | 29 82 | (-) 5537 | -0.003774 | | 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | -0.005490 | | 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | 0.004259 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | 0.004690 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | -0.005330 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | 0.004975 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | -0.005217 | | 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.007690 | | 4 1 1 2 | 3 8 2 1 | 6 29 | (+) 7670 | -0.004399 | | 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.005220 | | 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003775 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.009912 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.006720 | | 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.004877 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | -0.008761 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | -0.008904 | | 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | -0.005921 | | 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.010422 | | 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | -0.006097 | | 7 5 1 1 | 4 10 2 3 | 11 38 | (-) 11911 | -0.004446 | | 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | 0.011050 | | 7 5 1 1 | 3 11 1 3 | 3 39 | (-) 11971 | -0.004506 | | 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.009375 | | 8 5 2 1 | 2 10 1 3 | 23 38 | (-) 11923 | 0.004799 | | 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.004890 | | 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | 0.008485 | | 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.003841 | | 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.009401 | | 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.007981 | | 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004321 | | 5 5 3 1 | 6 10 1 3 | 30 38 | (-) 11930 | 0.005713 | | 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.009494 | | 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | -0.007112 | | 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.013947 | | 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.009982 | | 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.005856 | | 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | 0.006091 | | 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | -0.004783 | | 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008339 | | 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | 0.003820 | | 1 5 7 1 | 8 10 1 3 | 63 38 | (-) 11963 | 0.004730 | | 1 5 7 1 | 9 10 1 3 | 64 38 | (-) 11964 | -0.004691 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.011779 | | 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.008853 | | 7 1 1 5 | 6 12 1 2 | 6 81 | (-) 14830 | 0.003972 | | 7 1 1 5 | 5 12 3 2 | 19 81 | (-) 14843 | 0.005373 | | 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004817 | | 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.007960 | | 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | -0.005781 | | 5 1 3 5 | 2 12 1 2 | 26 81 | (-) 14850 | 0.004480 | | 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.006088 | | 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004360 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.011407 | | 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.007440 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.007033 | | 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004381 | | 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | 0.004360 | | 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.005011 | | 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004677 | | 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.003862 | | 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006217 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.004635 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.004153 | | 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | -0.005385 | | 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005586 | | 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004803 | | 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | 0.003774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.003704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9446 % Double Excitation Contribution (+/-): 0.4477 % / 1.6077 % ||T1||/||T2|| : 6.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.614382 | | 3 1 | 1 3 | 15 | | 0.711740 | | 5 7 | 3 1 | 57 | | 0.238395 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.044188 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.060291 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.036724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028674 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= 1.255191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590805 16.076619 2 1.091130 29.691150 3 1.255190 34.155449 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.256240124453541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7890 % Double Excitation Contribution (+/-): 0.3312 % / 0.8798 % ||T1||/||T2|| : 9.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.983269 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.022047 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.034995 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041266 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.030185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1426 % Double Excitation Contribution (+/-): 0.2015 % / 0.6558 % ||T1||/||T2|| : 10.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.872572 | | 5 7 | 3 1 | 57 | | 0.418871 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004466 | | 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006837 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | 0.004466 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | 0.006837 | | 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.006727 | | 7 1 5 1 | 1 9 1 3 | 38 35 | (+) 2350 | 0.005026 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | 0.004848 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | -0.005961 | | 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006991 | | 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.007611 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006995 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.005661 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.008306 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.004860 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.008471 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005258 | | 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.004078 | | 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | 0.004751 | | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.005952 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.013831 | | 3 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | 0.003857 | | 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004691 | | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.006184 | | 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.008023 | | 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | -0.008313 | | 1 5 3 5 | 5 11 1 2 | 29 78 | (-) 5265 | 0.003800 | | 1 5 3 5 | 12 11 1 2 | 36 78 | (-) 5272 | 0.005195 | | 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.009561 | | 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.003805 | | 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | -0.012703 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.015833 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.008787 | | 7 5 5 5 | 6 12 1 2 | 43 79 | (-) 5347 | -0.004854 | | 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | -0.005972 | | 7 5 5 5 | 2 12 2 2 | 46 79 | (+) 5350 | -0.004660 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | 0.006995 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.004875 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.005724 | | 5 5 7 5 | 3 11 1 2 | 57 78 | (-) 5293 | 0.005003 | | 5 5 7 5 | 5 11 1 2 | 59 78 | (-) 5295 | 0.004864 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | 0.006934 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | -0.009843 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | 0.009771 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | -0.008767 | | 5 5 7 5 | 10 12 1 2 | 64 79 | (+) 5368 | -0.004031 | | 5 5 7 5 | 11 12 1 2 | 65 79 | (+) 5369 | 0.003989 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | 0.004120 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | -0.003944 | | 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | -0.006621 | | 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | -0.004901 | | 1 6 3 6 | 5 1 1 1 | 29 82 | (-) 5537 | -0.003774 | | 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | -0.005490 | | 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | 0.004259 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | 0.004690 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | -0.005330 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | 0.004975 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | -0.005217 | | 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.007690 | | 4 1 1 2 | 3 8 2 1 | 6 29 | (+) 7670 | -0.004399 | | 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.005220 | | 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003775 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.009912 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.006720 | | 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.004877 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | -0.008761 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | -0.008904 | | 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | -0.005921 | | 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.010422 | | 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | -0.006097 | | 7 5 1 1 | 4 10 2 3 | 11 38 | (-) 11911 | -0.004446 | | 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | 0.011050 | | 7 5 1 1 | 3 11 1 3 | 3 39 | (-) 11971 | -0.004506 | | 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.009375 | | 8 5 2 1 | 2 10 1 3 | 23 38 | (-) 11923 | 0.004799 | | 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.004890 | | 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | 0.008485 | | 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.003841 | | 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.009401 | | 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.007981 | | 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004321 | | 5 5 3 1 | 6 10 1 3 | 30 38 | (-) 11930 | 0.005713 | | 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.009494 | | 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | -0.007112 | | 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.013947 | | 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.009982 | | 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.005856 | | 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | 0.006091 | | 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | -0.004783 | | 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008339 | | 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | 0.003820 | | 1 5 7 1 | 8 10 1 3 | 63 38 | (-) 11963 | 0.004730 | | 1 5 7 1 | 9 10 1 3 | 64 38 | (-) 11964 | -0.004691 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.011779 | | 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.008853 | | 7 1 1 5 | 6 12 1 2 | 6 81 | (-) 14830 | 0.003972 | | 7 1 1 5 | 5 12 3 2 | 19 81 | (-) 14843 | 0.005373 | | 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004817 | | 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.007960 | | 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | -0.005781 | | 5 1 3 5 | 2 12 1 2 | 26 81 | (-) 14850 | 0.004480 | | 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.006088 | | 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004360 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.011407 | | 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.007440 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.007033 | | 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004381 | | 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | 0.004360 | | 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.005011 | | 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004677 | | 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.003862 | | 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006217 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.004635 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.004153 | | 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | -0.005385 | | 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005586 | | 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004803 | | 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | 0.003774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.003704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9446 % Double Excitation Contribution (+/-): 0.4477 % / 1.6077 % ||T1||/||T2|| : 6.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.614382 | | 3 1 | 1 3 | 15 | | 0.711740 | | 5 7 | 3 1 | 57 | | 0.238396 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.044188 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.060291 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.036724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028674 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= 1.091130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590415 16.066005 2 1.091178 29.692464 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.420251816758906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8038 % Double Excitation Contribution (+/-): 0.3269 % / 0.8692 % ||T1||/||T2|| : 9.0885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.983362 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.021892 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.034601 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.040864 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.029791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1483 % Double Excitation Contribution (+/-): 0.2003 % / 0.6514 % ||T1||/||T2|| : 10.7894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.872705 | | 5 7 | 3 1 | 57 | | 0.418618 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004462 | | 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006831 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | 0.004462 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | 0.006831 | | 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.006708 | | 7 1 5 1 | 1 9 1 3 | 38 35 | (+) 2350 | 0.005018 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | 0.004818 | | 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | -0.005931 | | 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006986 | | 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.007560 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006990 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.005607 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.008236 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.004833 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.008400 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005220 | | 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.004061 | | 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | 0.004751 | | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.005925 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.013772 | | 3 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | 0.003855 | | 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004683 | | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.006124 | | 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.008005 | | 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | -0.008291 | | 1 5 3 5 | 5 11 1 2 | 29 78 | (-) 5265 | 0.003778 | | 1 5 3 5 | 12 11 1 2 | 36 78 | (-) 5272 | 0.005169 | | 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.009552 | | 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.003801 | | 1 5 3 5 | 7 12 1 2 | 31 79 | (-) 5335 | 0.003697 | | 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | -0.012652 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.015563 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.008616 | | 7 5 5 5 | 6 12 1 2 | 43 79 | (-) 5347 | -0.004845 | | 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | -0.005958 | | 7 5 5 5 | 2 12 2 2 | 46 79 | (+) 5350 | -0.004655 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | 0.006990 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.004826 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.005661 | | 5 5 7 5 | 3 11 1 2 | 57 78 | (-) 5293 | 0.004987 | | 5 5 7 5 | 5 11 1 2 | 59 78 | (-) 5295 | 0.004864 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | 0.006921 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | -0.009823 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | 0.009755 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | -0.008754 | | 5 5 7 5 | 10 12 1 2 | 64 79 | (+) 5368 | -0.004026 | | 5 5 7 5 | 11 12 1 2 | 65 79 | (+) 5369 | 0.003988 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | 0.004119 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | -0.003939 | | 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | -0.006616 | | 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | -0.004898 | | 1 6 3 6 | 5 1 1 1 | 29 82 | (-) 5537 | -0.003771 | | 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | -0.005484 | | 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | 0.004257 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | 0.004684 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | -0.005324 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | 0.004970 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | -0.005213 | | 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.007680 | | 4 1 1 2 | 3 8 2 1 | 6 29 | (+) 7670 | -0.004392 | | 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.005199 | | 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003773 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.009705 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.006626 | | 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.004850 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | -0.008725 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | -0.008865 | | 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | -0.005915 | | 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.010407 | | 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | -0.006087 | | 7 5 1 1 | 4 10 2 3 | 11 38 | (-) 11911 | -0.004436 | | 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | 0.011031 | | 7 5 1 1 | 3 11 1 3 | 3 39 | (-) 11971 | -0.004499 | | 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.009359 | | 8 5 2 1 | 2 10 1 3 | 23 38 | (-) 11923 | 0.004795 | | 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.004885 | | 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | 0.008482 | | 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.003841 | | 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.009377 | | 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.007970 | | 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004320 | | 5 5 3 1 | 6 10 1 3 | 30 38 | (-) 11930 | 0.005705 | | 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.009479 | | 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | -0.007103 | | 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.013915 | | 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.009970 | | 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.005854 | | 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | 0.006086 | | 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | -0.004781 | | 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008326 | | 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | 0.003818 | | 1 5 7 1 | 8 10 1 3 | 63 38 | (-) 11963 | 0.004727 | | 1 5 7 1 | 9 10 1 3 | 64 38 | (-) 11964 | -0.004684 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.011734 | | 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.008823 | | 7 1 1 5 | 6 12 1 2 | 6 81 | (-) 14830 | 0.003948 | | 7 1 1 5 | 5 12 3 2 | 19 81 | (-) 14843 | 0.005258 | | 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004813 | | 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.007937 | | 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | -0.005768 | | 5 1 3 5 | 2 12 1 2 | 26 81 | (-) 14850 | 0.004403 | | 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.006040 | | 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004353 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.011217 | | 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.007415 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.006935 | | 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004367 | | 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | 0.004353 | | 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.005006 | | 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004672 | | 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.003857 | | 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006204 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.004546 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.004057 | | 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | -0.005371 | | 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005567 | | 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004797 | | 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | 0.003772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.003692 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589496 16.041004 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589493 16.040927 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.921936574296438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8404 % Double Excitation Contribution (+/-): 0.3165 % / 0.8431 % ||T1||/||T2|| : 9.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.983594 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.033624 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.039841 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.028815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021537 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.372513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9574151823 26.0525923731 2 0.9608882953 26.1471005872 3 1.3509433000 36.7610371815 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.554014642691158 @@ 4 2 -197.550541529625008 @@ 4 3 -197.160486524984037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9103 % Double Excitation Contribution : 3.0897 % ||T1||/||T2|| : 5.6005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.691890 | | 7 6 | 1 1 | 30 | | -0.691890 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.047335 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.047335 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.047335 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.047335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5785 % Double Excitation Contribution : 3.4215 % ||T1||/||T2|| : 5.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.691624 | | 7 6 | 1 1 | 30 | | 0.691624 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.049662 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.055739 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049662 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.055739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1415 % Double Excitation Contribution : 67.8585 % ||T1||/||T2|| : 0.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.399478 | | 3 2 | 1 1 | 10 | | 0.399478 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.691850 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.263603 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.263603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.113387 Printed all double excitations greater than 0.164753 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= 1.350943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.957388 26.051862 2 0.960865 26.146464 3 1.351692 36.781410 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= 1.351692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.957390 26.051894 2 0.960866 26.146494 3 1.351666 36.780714 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.159763398842898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9131 % Double Excitation Contribution : 3.0869 % ||T1||/||T2|| : 5.6032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.691902 | | 7 6 | 1 1 | 30 | | -0.691902 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.047299 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.047299 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.047299 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.047299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5818 % Double Excitation Contribution : 3.4182 % ||T1||/||T2|| : 5.3155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.691636 | | 7 6 | 1 1 | 30 | | 0.691636 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.049626 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.055702 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049626 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.055702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7973 % Double Excitation Contribution : 66.2027 % ||T1||/||T2|| : 0.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.409626 | | 3 2 | 1 1 | 10 | | 0.409626 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.680894 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.262008 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.262008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.116271 Printed all double excitations greater than 0.162730 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= 0.960866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.956944 26.039775 2 0.960466 26.135604 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= 0.960466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.956944 26.039761 2 0.960465 26.135591 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.550964484333207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9627 % Double Excitation Contribution : 3.0373 % ||T1||/||T2|| : 5.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.692081 | | 7 6 | 1 1 | 30 | | -0.692081 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046589 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046589 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046589 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6381 % Double Excitation Contribution : 3.3619 % ||T1||/||T2|| : 5.3614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.691839 | | 7 6 | 1 1 | 30 | | 0.691839 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048914 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.054978 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.048914 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.054978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196609 Printed all double excitations greater than 0.036671 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.956944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.956939 26.039641 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 -197.554490581306510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9627 % Double Excitation Contribution : 3.0373 % ||T1||/||T2|| : 5.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.692081 | | 7 6 | 1 1 | 30 | | -0.692081 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046589 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046589 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046589 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034855 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.361580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9348378035 25.4382306454 2 0.9578926564 26.0655851048 3 1.3118519283 35.6973068472 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.576592021446828 @@ 4 2 -197.553537168574536 @@ 4 3 -197.199577896671087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1026 % Double Excitation Contribution (+/-): 0.2166 % / 0.6808 % ||T1||/||T2|| : 10.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.697004 | | 7 6 | 1 1 | 30 | | 0.697004 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.022419 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9732 % Double Excitation Contribution (+/-): 0.2282 % / 0.7986 % ||T1||/||T2|| : 9.8177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.699352 | | 7 6 | 1 1 | 30 | | -0.699352 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.026788 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.026788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7691 % Double Excitation Contribution (+/-): 0.2814 % / 96.9496 % ||T1||/||T2|| : 0.1688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.117400 | | 3 2 | 1 1 | 10 | | -0.117400 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.393626 | | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.816913 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.231569 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.231569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.033281 Printed all double excitations greater than 0.197211 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.311852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934772 25.436444 2 0.957833 26.063952 3 1.314841 35.778648 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.314841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934779 25.436635 2 0.957840 26.064145 3 1.314665 35.773858 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.314665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934779 25.436624 2 0.957839 26.064134 3 1.314675 35.774133 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.196754570231093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1045 % Double Excitation Contribution (+/-): 0.2161 % / 0.6794 % ||T1||/||T2|| : 10.5197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.697014 | | 7 6 | 1 1 | 30 | | 0.697014 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.022380 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9755 % Double Excitation Contribution (+/-): 0.2277 % / 0.7968 % ||T1||/||T2|| : 9.8288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.699359 | | 7 6 | 1 1 | 30 | | -0.699359 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.026746 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.026746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1992 % Double Excitation Contribution (+/-): 0.2792 % / 96.5216 % ||T1||/||T2|| : 0.1818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.126260 | | 3 2 | 1 1 | 10 | | -0.126260 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.345953 | | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.833822 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.239481 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.239481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.035772 Printed all double excitations greater than 0.196775 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= 0.957839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934347 25.424866 2 0.957442 26.053319 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= 0.957442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934346 25.424846 2 0.957441 26.053298 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.553988721854296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1173 % Double Excitation Contribution (+/-): 0.2135 % / 0.6693 % ||T1||/||T2|| : 10.5966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.697059 | | 7 6 | 1 1 | 30 | | 0.697059 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.022057 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9911 % Double Excitation Contribution (+/-): 0.2247 % / 0.7842 % ||T1||/||T2|| : 9.9053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.699415 | | 7 6 | 1 1 | 30 | | -0.699415 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.026399 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.026399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020089 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.934346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934324 25.424262 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.577105346632607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1180 % Double Excitation Contribution (+/-): 0.2133 % / 0.6687 % ||T1||/||T2|| : 10.6009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.697062 | | 7 6 | 1 1 | 30 | | 0.697062 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.022043 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018783 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.167181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7127105425 19.3938404018 2 0.7558362358 20.5673502130 3 1.1690609145 31.8117657098 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.798719282483404 @@ 5 2 -197.755593589127443 @@ 5 3 -197.342368910439149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7311 % Double Excitation Contribution : 3.2689 % ||T1||/||T2|| : 5.4398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.694270 | | 3 7 | 1 1 | 90 | | 0.694270 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038103 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.051730 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.055549 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051730 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038103 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.055549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4417 % Double Excitation Contribution : 3.5583 % ||T1||/||T2|| : 5.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.692001 | | 3 7 | 1 1 | 90 | | 0.692001 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.037982 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051765 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.054357 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051765 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037982 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.054357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4874 % Double Excitation Contribution : 4.5126 % ||T1||/||T2|| : 4.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.961308 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.048224 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.064059 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.064059 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.053150 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.058072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042486 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= 1.169061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712714 19.393933 2 0.755840 20.567464 3 1.169065 31.811886 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.342364499834019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7311 % Double Excitation Contribution : 3.2689 % ||T1||/||T2|| : 5.4398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.694270 | | 3 7 | 1 1 | 90 | | 0.694270 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038103 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.051730 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.055549 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051730 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038103 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.055549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4417 % Double Excitation Contribution : 3.5583 % ||T1||/||T2|| : 5.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.692001 | | 3 7 | 1 1 | 90 | | 0.692001 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.037982 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051765 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.054357 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051765 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037982 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.054357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4874 % Double Excitation Contribution : 4.5126 % ||T1||/||T2|| : 4.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.961308 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.048224 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.064059 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.064059 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.053150 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.058072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042486 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= 0.755840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712192 19.379723 2 0.755201 20.550061 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= 0.755201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712191 19.379699 2 0.755200 20.550031 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.756230046754268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7894 % Double Excitation Contribution : 3.2106 % ||T1||/||T2|| : 5.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.694481 | | 3 7 | 1 1 | 90 | | 0.694481 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.037275 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.051216 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.054807 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051216 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037275 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.054807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5107 % Double Excitation Contribution : 3.4893 % ||T1||/||T2|| : 5.2592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.692251 | | 3 7 | 1 1 | 90 | | 0.692251 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051190 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.053550 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051190 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.053550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037359 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712149 19.378560 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.799280831101157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7946 % Double Excitation Contribution : 3.2054 % ||T1||/||T2|| : 5.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.694500 | | 3 7 | 1 1 | 90 | | 0.694500 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.037213 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.051170 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.054749 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051170 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037213 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.054749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035807 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.132631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6667256122 18.1425267954 2 0.6960816832 18.9413461226 3 1.1350383598 30.8859649016 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.844704212789537 @@ 5 2 -197.815348141777804 @@ 5 3 -197.376391465157866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1466 % Double Excitation Contribution (+/-): 0.2700 % / 0.5834 % ||T1||/||T2|| : 10.7787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.697605 | | 3 7 | 1 1 | 90 | | 0.697605 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018676 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.023878 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018676 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0354 % Double Excitation Contribution (+/-): 0.2401 % / 0.7245 % ||T1||/||T2|| : 10.1329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.701613 | | 3 7 | 1 1 | 90 | | -0.701613 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020445 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024442 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020445 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6943 % Double Excitation Contribution (+/-): 0.3997 % / 0.9061 % ||T1||/||T2|| : 8.6940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.963164 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.027904 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.032068 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.027904 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.032068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022854 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= 1.135038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666732 18.142707 2 0.696088 18.941527 3 1.135047 30.886192 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.376383117730057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1466 % Double Excitation Contribution (+/-): 0.2700 % / 0.5834 % ||T1||/||T2|| : 10.7787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.697605 | | 3 7 | 1 1 | 90 | | 0.697605 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018676 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.023878 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018676 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0354 % Double Excitation Contribution (+/-): 0.2401 % / 0.7245 % ||T1||/||T2|| : 10.1329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.701613 | | 3 7 | 1 1 | 90 | | -0.701613 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020445 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024442 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020445 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6943 % Double Excitation Contribution (+/-): 0.3997 % / 0.9061 % ||T1||/||T2|| : 8.6940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.963164 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.027904 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.032068 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.027904 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.032068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022854 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= 0.696088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666079 18.124931 2 0.695490 18.925255 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= 0.695490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666078 18.124897 2 0.695489 18.925220 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.815940773039330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1634 % Double Excitation Contribution (+/-): 0.2646 % / 0.5721 % ||T1||/||T2|| : 10.8869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.697663 | | 3 7 | 1 1 | 90 | | 0.697663 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.023457 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.2354 % / 0.7103 % ||T1||/||T2|| : 10.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.701681 | | 3 7 | 1 1 | 90 | | -0.701681 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020082 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024000 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020082 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019449 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.666078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666044 18.123990 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.845385434316171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1643 % Double Excitation Contribution (+/-): 0.2643 % / 0.5714 % ||T1||/||T2|| : 10.8931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.697667 | | 3 7 | 1 1 | 90 | | 0.697667 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.023435 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018283 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.281133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6417347208 17.4624900489 2 0.7958669571 21.6566415510 3 1.2748901376 34.6915253589 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.869695104144824 @@ 6 2 -197.715562867809894 @@ 6 3 -197.236539687388017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5016 % Double Excitation Contribution : 3.4984 % ||T1||/||T2|| : 5.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.971892 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041761 | | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.038003 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044535 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.038309 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.076254 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.056875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0898 % Double Excitation Contribution : 3.9102 % ||T1||/||T2|| : 4.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.967309 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040981 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.084218 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.042484 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.065554 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.044164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3637 % Double Excitation Contribution : 12.6363 % ||T1||/||T2|| : 2.6294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.924122 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.145371 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.220199 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.087940 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.071244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.186937 Printed all double excitations greater than 0.071095 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= 1.274890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641721 17.462126 2 0.795853 21.656273 3 1.274916 34.692219 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.236514210745156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5016 % Double Excitation Contribution : 3.4984 % ||T1||/||T2|| : 5.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.971892 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041761 | | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.038003 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044535 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.038309 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.076253 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.056875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0899 % Double Excitation Contribution : 3.9101 % ||T1||/||T2|| : 4.9573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.967309 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040981 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.084219 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.042484 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.065554 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.044164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3913 % Double Excitation Contribution : 12.6087 % ||T1||/||T2|| : 2.6327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.924273 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.145052 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.219831 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.087910 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.071214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.186967 Printed all double excitations greater than 0.071018 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= 0.795853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641031 17.443329 2 0.795167 21.637601 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= 0.795167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641029 17.443300 2 0.795166 21.637570 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 -197.716263716384475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5833 % Double Excitation Contribution : 3.4167 % ||T1||/||T2|| : 5.3168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.972265 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041221 | | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.037375 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.043930 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037651 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.074673 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.055388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1952 % Double Excitation Contribution : 3.8048 % ||T1||/||T2|| : 5.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.967792 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040405 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.082517 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.041847 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.063889 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.043502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039012 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.641029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640856 17.438588 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640856 17.438581 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 -197.870573737800953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6049 % Double Excitation Contribution : 3.3951 % ||T1||/||T2|| : 5.3343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.972370 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041075 | | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.037207 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.043766 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037473 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.074258 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.055002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036851 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.264296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6233107281 16.9611477050 2 0.7865343573 21.4026885906 3 1.2588496883 34.2550425305 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.888119096840541 @@ 6 2 -197.724895467667238 @@ 6 3 -197.252580136673885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9624 % Double Excitation Contribution (+/-): 0.2794 % / 0.7583 % ||T1||/||T2|| : 9.7659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.988275 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023831 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.034129 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022367 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.029200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8391 % Double Excitation Contribution (+/-): 0.2898 % / 0.8710 % ||T1||/||T2|| : 9.2272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.985790 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021640 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.038370 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.026741 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033633 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.022759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0753 % Double Excitation Contribution (+/-): 0.7437 % / 3.1811 % ||T1||/||T2|| : 4.9477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.960700 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.077343 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.107834 | | 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.045408 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.050014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039622 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= 1.258850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623293 16.960669 2 0.786515 21.402172 3 1.258865 34.255464 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.252564631924599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9624 % Double Excitation Contribution (+/-): 0.2794 % / 0.7583 % ||T1||/||T2|| : 9.7660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.988275 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023831 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.034129 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022367 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.029200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8391 % Double Excitation Contribution (+/-): 0.2898 % / 0.8710 % ||T1||/||T2|| : 9.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.985790 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021640 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.038371 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.026741 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033633 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.022758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0826 % Double Excitation Contribution (+/-): 0.7423 % / 3.1751 % ||T1||/||T2|| : 4.9525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.960733 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.077219 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.107679 | | 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.045389 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.049892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039585 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= 0.786515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622560 16.940715 2 0.785768 21.381842 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= 0.785768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622558 16.940665 2 0.785766 21.381787 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 -197.725663576269341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9868 % Double Excitation Contribution (+/-): 0.2729 % / 0.7403 % ||T1||/||T2|| : 9.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.988385 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023470 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.033394 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.021704 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.2817 % / 0.8472 % ||T1||/||T2|| : 9.3588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.985926 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021310 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.037540 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.025969 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.032830 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.022423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.622558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622358 16.935234 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.622358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622358 16.935221 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 -197.889071870878212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.2710 % / 0.7352 % ||T1||/||T2|| : 9.9188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.988418 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023366 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.033190 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.021524 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.281133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6417347208 17.4624900489 2 0.7958669571 21.6566415510 3 1.2748901376 34.6915253589 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.869695104144824 @@ 7 2 -197.715562867809865 @@ 7 3 -197.236539687388017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5016 % Double Excitation Contribution : 3.4984 % ||T1||/||T2|| : 5.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.971892 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041761 | | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.038003 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.056875 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.076254 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.038309 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0898 % Double Excitation Contribution : 3.9102 % ||T1||/||T2|| : 4.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.967309 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040981 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.065554 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.084218 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.042484 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.044164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3637 % Double Excitation Contribution : 12.6363 % ||T1||/||T2|| : 2.6294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.924122 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.145371 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.220199 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.071244 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.087940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.186937 Printed all double excitations greater than 0.071095 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= 1.274890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641721 17.462126 2 0.795853 21.656273 3 1.274916 34.692219 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.236514210745185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5016 % Double Excitation Contribution : 3.4984 % ||T1||/||T2|| : 5.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.971892 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041761 | | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.038003 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.056875 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.076253 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.038309 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0899 % Double Excitation Contribution : 3.9101 % ||T1||/||T2|| : 4.9573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.967309 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040981 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.065554 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.084219 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.042484 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.044164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3913 % Double Excitation Contribution : 12.6087 % ||T1||/||T2|| : 2.6327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.924273 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.145052 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.219831 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.071214 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.087910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.186967 Printed all double excitations greater than 0.071018 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= 0.795853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641031 17.443329 2 0.795167 21.637601 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= 0.795167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641029 17.443300 2 0.795166 21.637570 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 -197.716263716384447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5833 % Double Excitation Contribution : 3.4167 % ||T1||/||T2|| : 5.3168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.972265 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041221 | | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.037375 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.055388 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.074673 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037651 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.043930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1952 % Double Excitation Contribution : 3.8048 % ||T1||/||T2|| : 5.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.967792 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040405 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.063889 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.082517 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.041847 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.043502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039012 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.641029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640856 17.438588 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640856 17.438581 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 -197.870573737800925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6049 % Double Excitation Contribution : 3.3951 % ||T1||/||T2|| : 5.3343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.972370 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041075 | | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.037207 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.055002 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.074258 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037473 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.043766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036851 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.264296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6233107281 16.9611477050 2 0.7865343573 21.4026885906 3 1.2588496883 34.2550425305 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.888119096840512 @@ 7 2 -197.724895467667238 @@ 7 3 -197.252580136673885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9624 % Double Excitation Contribution (+/-): 0.2794 % / 0.7583 % ||T1||/||T2|| : 9.7659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.988275 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022367 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.029200 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.034129 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8391 % Double Excitation Contribution (+/-): 0.2898 % / 0.8710 % ||T1||/||T2|| : 9.2272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.985790 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.026741 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021640 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033633 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.038370 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.022759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0753 % Double Excitation Contribution (+/-): 0.7437 % / 3.1811 % ||T1||/||T2|| : 4.9477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.960700 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.050014 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.077343 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.107834 | | 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.045408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039622 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= 1.258850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623293 16.960669 2 0.786515 21.402172 3 1.258865 34.255464 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.252564631924599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9624 % Double Excitation Contribution (+/-): 0.2794 % / 0.7583 % ||T1||/||T2|| : 9.7660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.988275 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022367 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.029200 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.034129 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8391 % Double Excitation Contribution (+/-): 0.2898 % / 0.8710 % ||T1||/||T2|| : 9.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.985790 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.026741 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021640 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033633 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.038371 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.022758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0826 % Double Excitation Contribution (+/-): 0.7423 % / 3.1751 % ||T1||/||T2|| : 4.9525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.960733 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.049892 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.077219 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.107679 | | 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.045389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039585 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= 0.786515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622560 16.940715 2 0.785768 21.381842 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= 0.785768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622558 16.940665 2 0.785766 21.381787 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 -197.725663576269341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9868 % Double Excitation Contribution (+/-): 0.2729 % / 0.7403 % ||T1||/||T2|| : 9.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.988385 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.021704 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028493 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.033394 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.2817 % / 0.8472 % ||T1||/||T2|| : 9.3588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.985926 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.025969 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021310 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.032830 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.037540 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.022423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.622558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622358 16.935234 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.622358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622358 16.935221 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 -197.889071870878212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.2710 % / 0.7352 % ||T1||/||T2|| : 9.9188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.988418 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.021524 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028297 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.033190 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.580600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7134380892 19.4136379555 2 0.7169028310 19.5079183747 3 1.3252148441 36.0609302834 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.797991735750401 @@ 8 2 -197.794526993991440 @@ 8 3 -197.186214980865543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6555 % Double Excitation Contribution : 3.3445 % ||T1||/||T2|| : 5.3759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.693996 | | 3 6 | 1 1 | 30 | | 0.693996 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.043967 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.051749 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043967 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.051749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7952 % Double Excitation Contribution : 3.2048 % ||T1||/||T2|| : 5.4958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694347 | | 3 6 | 1 1 | 30 | | -0.694346 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.042189 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.051451 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042189 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.051451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0189 % Double Excitation Contribution : 99.9811 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.005814 | | 2 7 | 2 1 | 38 | | 0.006722 | | 2 7 | 3 1 | 39 | | -0.003581 | | 3 6 | 1 1 | 30 | | 0.005815 | | 3 6 | 2 1 | 31 | | 0.006723 | | 3 6 | 3 1 | 32 | | -0.003581 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.668170 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.668108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.002746 Printed all double excitations greater than 0.199981 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= 1.325215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712958 19.400586 2 0.716406 19.494394 3 1.343316 36.553483 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= 1.343316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712988 19.401381 2 0.716436 19.495220 3 1.342134 36.521325 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= 1.342134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712985 19.401315 2 0.716434 19.495151 3 1.342212 36.523437 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 -197.169218157879556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7015 % Double Excitation Contribution : 3.2985 % ||T1||/||T2|| : 5.4145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694162 | | 3 6 | 1 1 | 30 | | 0.694162 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.043336 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.051108 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043336 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.051108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8398 % Double Excitation Contribution : 3.1602 % ||T1||/||T2|| : 5.5356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694507 | | 3 6 | 1 1 | 30 | | -0.694507 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.041565 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.050804 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.041565 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.050804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0197 % Double Excitation Contribution : 99.9803 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.005939 | | 2 7 | 2 1 | 38 | | 0.006868 | | 2 7 | 3 1 | 39 | | -0.003628 | | 3 6 | 1 1 | 30 | | 0.005940 | | 3 6 | 2 1 | 31 | | 0.006869 | | 3 6 | 3 1 | 32 | | -0.003629 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.667027 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.666955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.002806 Printed all double excitations greater than 0.199980 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= 0.716434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712151 19.378614 2 0.715567 19.471572 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= 0.715567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712150 19.378582 2 0.715566 19.471538 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 -197.795863949805153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7944 % Double Excitation Contribution : 3.2056 % ||T1||/||T2|| : 5.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694499 | | 3 6 | 1 1 | 30 | | 0.694499 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.042105 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.049838 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042105 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9296 % Double Excitation Contribution : 3.0704 % ||T1||/||T2|| : 5.6186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694832 | | 3 6 | 1 1 | 30 | | -0.694832 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.040342 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.049529 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.040342 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035045 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712145 19.378456 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.799284665712207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7944 % Double Excitation Contribution : 3.2056 % ||T1||/||T2|| : 5.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694499 | | 3 6 | 1 1 | 30 | | 0.694499 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.042105 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.049838 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042105 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035808 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.573643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6969242149 18.9642725781 2 0.7188991795 19.5622417806 3 1.2711089971 34.5886352932 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.814505610014180 @@ 8 2 -197.792530645497465 @@ 8 3 -197.240320827845323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0104 % Double Excitation Contribution (+/-): 0.2464 % / 0.7432 % ||T1||/||T2|| : 10.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.701521 | | 3 6 | 1 1 | 30 | | 0.701524 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.021311 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.024648 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021311 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.024648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9234 % Double Excitation Contribution (+/-): 0.2716 % / 0.8050 % ||T1||/||T2|| : 9.5857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.701956 | | 3 6 | 1 1 | 30 | | -0.701955 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.022183 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.024910 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.022184 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.024909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution (+/-): 10.9579 % / 89.0111 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.006691 | | 2 7 | 2 1 | 38 | | -0.008772 | | 2 7 | 3 1 | 39 | | 0.005502 | | 3 6 | 1 1 | 30 | | 0.006690 | | 3 6 | 2 1 | 31 | | 0.008770 | | 3 6 | 3 1 | 32 | | -0.005502 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.312518 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.629995 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.629995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.003519 Printed all double excitations greater than 0.199969 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= 1.271109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696314 18.947654 2 0.718315 19.546342 3 1.293340 35.193567 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= 1.293340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696352 18.948708 2 0.718352 19.547346 3 1.291858 35.153251 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= 1.291858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696348 18.948585 2 0.718347 19.547221 3 1.291958 35.155955 Converged root to diff. -0.000099 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.219472226902042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0272 % Double Excitation Contribution (+/-): 0.2422 % / 0.7306 % ||T1||/||T2|| : 10.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.701582 | | 3 6 | 1 1 | 30 | | 0.701582 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020952 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.024278 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.020952 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.024278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9422 % Double Excitation Contribution (+/-): 0.2666 % / 0.7911 % ||T1||/||T2|| : 9.6716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702023 | | 3 6 | 1 1 | 30 | | -0.702023 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021808 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.024525 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021808 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.024525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0335 % Double Excitation Contribution (+/-): 10.3602 % / 89.6064 % ||T1||/||T2|| : 0.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.007127 | | 2 7 | 2 1 | 38 | | -0.009030 | | 2 7 | 3 1 | 39 | | 0.005623 | | 3 6 | 1 1 | 30 | | 0.007127 | | 3 6 | 2 1 | 31 | | 0.009030 | | 3 6 | 3 1 | 32 | | -0.005623 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.302177 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.630761 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.630761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.003658 Printed all double excitations greater than 0.199967 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= 0.718347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695516 18.925942 2 0.717557 19.525707 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= 0.717557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695514 18.925896 2 0.717555 19.525660 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 -197.793875013284236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0534 % Double Excitation Contribution (+/-): 0.2356 % / 0.7110 % ||T1||/||T2|| : 10.2297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.701678 | | 3 6 | 1 1 | 30 | | 0.701678 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020406 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023713 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.020406 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9716 % Double Excitation Contribution (+/-): 0.2589 % / 0.7695 % ||T1||/||T2|| : 9.8100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702130 | | 3 6 | 1 1 | 30 | | -0.702130 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021234 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.023936 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021234 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020282 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695492 18.925294 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.815938037979663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.2354 % / 0.7104 % ||T1||/||T2|| : 10.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.701681 | | 3 6 | 1 1 | 30 | | 0.701681 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020391 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023697 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.020391 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019450 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.9837607432 Total MP2 energy: -198.4951156457 Total CC2 energy: -198.4970021359 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9590069 | 26.09590 | 210477.681 | 97.92 | | ^1Ag | 2 | 1.0607847 | 28.86542 | 232815.326 | 97.21 | | ^1Ag | 3 | 1.2538946 | 34.12021 | 275198.061 | 97.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8949049 | 24.35160 | 196408.927 | 99.38 | | ^3Ag | 2 | 0.9316053 | 25.35027 | 204463.730 | 99.25 | | ^3Ag | 3 | 1.1827682 | 32.18476 | 259587.621 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6054385 | 16.47482 | 132878.383 | 96.92 | | ^1B3u | 2 | 1.1538748 | 31.39853 | 253246.239 | 98.00 | | ^1B3u | 3 | 1.2881744 | 35.05301 | 282721.589 | 97.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5809874 | 15.80947 | 127511.990 | 98.97 | | ^3B3u | 2 | 1.0945547 | 29.78435 | 240226.989 | 99.38 | | ^3B3u | 3 | 1.2571244 | 34.20810 | 275906.913 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6054385 | 16.47482 | 132878.383 | 96.92 | | ^1B2u | 2 | 1.1538748 | 31.39853 | 253246.239 | 98.00 | | ^1B2u | 3 | 1.2881744 | 35.05301 | 282721.589 | 97.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5809874 | 15.80947 | 127511.990 | 98.97 | | ^3B2u | 2 | 1.0945547 | 29.78435 | 240226.989 | 99.38 | | ^3B2u | 3 | 1.2571244 | 34.20810 | 275906.913 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9545444 | 25.97447 | 209498.272 | 97.67 | | ^1B1g | 2 | 0.9590069 | 26.09590 | 210477.674 | 97.51 | | ^1B1g | 3 | 1.3736913 | 37.38004 | 301490.398 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9316057 | 25.35028 | 204463.808 | 99.25 | | ^3B1g | 2 | 0.9554746 | 25.99979 | 209702.425 | 99.17 | | ^3B1g | 3 | 1.3600655 | 37.00927 | 298499.882 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7093318 | 19.30190 | 155680.330 | 97.55 | | ^1B1u | 2 | 0.7502273 | 20.41472 | 164655.865 | 97.26 | | ^1B1u | 3 | 1.1603971 | 31.57601 | 254677.734 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6628664 | 18.03751 | 145482.350 | 99.29 | | ^3B1u | 2 | 0.6919324 | 18.82844 | 151861.597 | 99.20 | | ^3B1u | 3 | 1.1282436 | 30.70107 | 247620.837 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6377985 | 17.35538 | 139980.592 | 97.41 | | ^1B2g | 2 | 0.7913263 | 21.53309 | 173676.056 | 97.12 | | ^1B2g | 3 | 1.2743219 | 34.67606 | 279681.333 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6186049 | 16.83310 | 135768.080 | 99.15 | | ^3B2g | 2 | 0.7814712 | 21.26491 | 171513.092 | 99.07 | | ^3B2g | 3 | 1.2581363 | 34.23563 | 276128.994 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6377985 | 17.35538 | 139980.592 | 97.41 | | ^1B3g | 2 | 0.7913263 | 21.53309 | 173676.056 | 97.12 | | ^1B3g | 3 | 1.2743219 | 34.67606 | 279681.333 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6186049 | 16.83310 | 135768.080 | 99.15 | | ^3B3g | 2 | 0.7814712 | 21.26491 | 171513.092 | 99.07 | | ^3B3g | 3 | 1.2581363 | 34.23563 | 276128.994 | 98.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7093317 | 19.30190 | 155680.303 | 97.55 | | ^1Au | 2 | 0.7124844 | 19.38769 | 156372.251 | 97.62 | | ^1Au | 3 | 1.6238139 | 44.18622 | 356385.944 | 95.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6919327 | 18.82845 | 151861.670 | 99.20 | | ^3Au | 2 | 0.7143122 | 19.43742 | 156773.407 | 99.14 | | ^3Au | 3 | 1.6099300 | 43.80842 | 353338.787 | 98.62 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5379952495 2 ^1Ag -197.4362174499 3 ^1Ag -197.2431074953 1 ^3Ag -197.6020972104 2 ^3Ag -197.5653968282 3 ^3Ag -197.3142338978 1 ^1B3u -197.8915636710 2 ^1B3u -197.3431273605 3 ^1B3u -197.2088277832 1 ^3B3u -197.9160147538 2 ^3B3u -197.4024474264 3 ^3B3u -197.2398777312 1 ^1B2u -197.8915636710 2 ^1B2u -197.3431273605 3 ^1B2u -197.2088277832 1 ^3B2u -197.9160147538 2 ^3B2u -197.4024474264 3 ^3B2u -197.2398777312 1 ^1B1g -197.5424577666 2 ^1B1g -197.5379952803 3 ^1B1g -197.1233107944 1 ^3B1g -197.5653964726 2 ^3B1g -197.5415275768 3 ^3B1g -197.1369365896 1 ^1B1u -197.7876703515 2 ^1B1u -197.7467748051 3 ^1B1u -197.3366049880 1 ^3B1u -197.8341357707 2 ^3B1u -197.8050697808 3 ^3B1u -197.3687585782 1 ^1B2g -197.8592036240 2 ^1B2g -197.7056757916 3 ^1B2g -197.2226802052 1 ^3B2g -197.8783972414 2 ^3B2g -197.7155309819 3 ^3B2g -197.2388658559 1 ^1B3g -197.8592036240 2 ^1B3g -197.7056757916 3 ^1B3g -197.2226802052 1 ^3B3g -197.8783972414 2 ^3B3g -197.7155309819 3 ^3B3g -197.2388658559 1 ^1Au -197.7876704773 2 ^1Au -197.7845177284 3 ^1Au -196.8731882801 1 ^3Au -197.8050694471 2 ^3Au -197.7826899293 3 ^3Au -196.8870721512 Total SCF energy: -197.9837607432 Total RSTAR energy: -198.4970021359 Total CCSD energy: -198.5014820396 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9588773 | 26.09238 | 210449.238 | 97.66 | | ^1Ag | 2 | 1.0673316 | 29.04357 | 234252.198 | 97.15 | | ^1Ag | 3 | 1.2562083 | 34.18317 | 275705.847 | 96.73 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8947040 | 24.34613 | 196364.834 | 99.40 | | ^3Ag | 2 | 0.9321134 | 25.36410 | 204575.236 | 99.25 | | ^3Ag | 3 | 1.1831239 | 32.19444 | 259665.688 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6118472 | 16.64921 | 134284.932 | 96.93 | | ^1B3u | 2 | 1.1523748 | 31.35771 | 252917.026 | 97.56 | | ^1B3u | 3 | 1.2871214 | 35.02435 | 282490.489 | 96.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5867902 | 15.96737 | 128785.569 | 99.07 | | ^3B3u | 2 | 1.0914789 | 29.70065 | 239551.926 | 99.28 | | ^3B3u | 3 | 1.2557917 | 34.17183 | 275614.417 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6118472 | 16.64921 | 134284.932 | 96.93 | | ^1B2u | 2 | 1.1523748 | 31.35771 | 252917.026 | 97.56 | | ^1B2u | 3 | 1.2871214 | 35.02435 | 282490.489 | 96.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5867902 | 15.96737 | 128785.569 | 99.07 | | ^3B2u | 2 | 1.0914789 | 29.70065 | 239551.926 | 99.28 | | ^3B2u | 3 | 1.2557917 | 34.17183 | 275614.417 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9550441 | 25.98807 | 209607.948 | 97.43 | | ^1B1g | 2 | 0.9588772 | 26.09237 | 210449.210 | 97.16 | | ^1B1g | 3 | 1.3725134 | 37.34799 | 301231.872 | 93.99 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9321133 | 25.36409 | 204575.223 | 99.25 | | ^3B1g | 2 | 0.9554052 | 25.99790 | 209687.194 | 99.15 | | ^3B1g | 3 | 1.3615803 | 37.05049 | 298832.337 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7103356 | 19.32922 | 155900.646 | 97.29 | | ^1B1u | 2 | 0.7536538 | 20.50796 | 165407.884 | 97.09 | | ^1B1u | 3 | 1.1671811 | 31.76061 | 256166.633 | 96.55 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6632806 | 18.04878 | 145573.254 | 99.30 | | ^3B1u | 2 | 0.6932421 | 18.86408 | 152149.046 | 99.21 | | ^3B1u | 3 | 1.1326310 | 30.82046 | 248583.762 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6393964 | 17.39886 | 140331.297 | 97.16 | | ^1B2g | 2 | 0.7933966 | 21.58942 | 174130.431 | 96.90 | | ^1B2g | 3 | 1.2811329 | 34.86140 | 281176.166 | 94.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6203845 | 16.88152 | 136158.652 | 99.16 | | ^3B2g | 2 | 0.7833301 | 21.31550 | 171921.074 | 99.08 | | ^3B2g | 3 | 1.2642961 | 34.40325 | 277480.927 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6393964 | 17.39886 | 140331.297 | 97.16 | | ^1B3g | 2 | 0.7933966 | 21.58942 | 174130.431 | 96.90 | | ^1B3g | 3 | 1.2811329 | 34.86140 | 281176.166 | 94.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6203845 | 16.88152 | 136158.652 | 99.16 | | ^3B3g | 2 | 0.7833301 | 21.31550 | 171921.074 | 99.08 | | ^3B3g | 3 | 1.2642961 | 34.40325 | 277480.927 | 98.20 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7103355 | 19.32921 | 155900.629 | 97.29 | | ^1Au | 2 | 0.7136365 | 19.41904 | 156625.106 | 97.41 | | ^1Au | 3 | 1.5805998 | 43.01031 | 346901.550 | 0.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6932424 | 18.86408 | 152149.116 | 99.21 | | ^3Au | 2 | 0.7154699 | 19.46893 | 157027.487 | 99.14 | | ^3Au | 3 | 1.5736433 | 42.82101 | 345374.786 | 0.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5426047502 2 ^1Ag -197.4341504819 3 ^1Ag -197.2452737582 1 ^3Ag -197.6067780148 2 ^3Ag -197.5693686700 3 ^3Ag -197.3183581023 1 ^1B3u -197.8896348645 2 ^1B3u -197.3491072686 3 ^1B3u -197.2143606525 1 ^3B3u -197.9146918083 2 ^3B3u -197.4100031439 3 ^3B3u -197.2456903420 1 ^1B2u -197.8896348645 2 ^1B2u -197.3491072686 3 ^1B2u -197.2143606525 1 ^3B2u -197.9146918083 2 ^3B2u -197.4100031439 3 ^3B2u -197.2456903420 1 ^1B1g -197.5464379462 2 ^1B1g -197.5426048771 3 ^1B1g -197.1289686314 1 ^3B1g -197.5693687292 2 ^3B1g -197.5460768761 3 ^3B1g -197.1399017170 1 ^1B1u -197.7911464238 2 ^1B1u -197.7478282605 3 ^1B1u -197.3343009689 1 ^3B1u -197.8382014850 2 ^3B1u -197.8082399698 3 ^3B1u -197.3688510691 1 ^1B2g -197.8620855979 2 ^1B2g -197.7080854118 3 ^1B2g -197.2203491512 1 ^3B2g -197.8810975695 2 ^3B2g -197.7181519839 3 ^3B2g -197.2371859004 1 ^1B3g -197.8620855979 2 ^1B3g -197.7080854118 3 ^1B3g -197.2203491512 1 ^3B3g -197.8810975695 2 ^3B3g -197.7181519839 3 ^3B3g -197.2371859004 1 ^1Au -197.7911464993 2 ^1Au -197.7878455412 3 ^1Au -196.9208822648 1 ^3Au -197.8082396531 2 ^3Au -197.7860121604 3 ^3Au -196.9278387114 Total SCF energy: -197.9837607432 Total RSTAR energy: -198.5014820396 Total CC3 energy: -198.5114298250 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9604642 | 26.13556 | 210797.524 | 97.26 | | ^1Ag | 2 | 1.0679874 | 29.06142 | 234396.144 | 96.45 | | ^1Ag | 3 | 1.2560862 | 34.17984 | 275679.047 | 95.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8976311 | 24.42579 | 197007.256 | 99.29 | | ^3Ag | 2 | 0.9343224 | 25.42421 | 205060.072 | 99.12 | | ^3Ag | 3 | 1.1846116 | 32.23492 | 259992.201 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6140264 | 16.70851 | 134763.227 | 96.21 | | ^1B3u | 2 | 1.1519443 | 31.34600 | 252822.539 | 97.08 | | ^1B3u | 3 | 1.2878789 | 35.04497 | 282656.744 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5894933 | 16.04093 | 129378.813 | 98.84 | | ^3B3u | 2 | 1.0911780 | 29.69246 | 239485.889 | 99.15 | | ^3B3u | 3 | 1.2551897 | 34.15545 | 275482.294 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6140264 | 16.70851 | 134763.227 | 96.21 | | ^1B2u | 2 | 1.1519443 | 31.34600 | 252822.539 | 97.08 | | ^1B2u | 3 | 1.2878789 | 35.04497 | 282656.744 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5894933 | 16.04093 | 129378.813 | 98.84 | | ^3B2u | 2 | 1.0911780 | 29.69246 | 239485.889 | 99.15 | | ^3B2u | 3 | 1.2551897 | 34.15545 | 275482.294 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9569392 | 26.03964 | 210023.886 | 96.96 | | ^1B1g | 2 | 0.9604653 | 26.13559 | 210797.775 | 96.64 | | ^1B1g | 3 | 1.3516664 | 36.78071 | 296656.488 | 33.80 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9343245 | 25.42426 | 205060.519 | 99.12 | | ^3B1g | 2 | 0.9574411 | 26.05330 | 210134.031 | 98.99 | | ^3B1g | 3 | 1.3146753 | 35.77413 | 288537.864 | 3.20 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7121490 | 19.37856 | 156298.636 | 96.79 | | ^1B1u | 2 | 0.7551998 | 20.55003 | 165747.191 | 96.51 | | ^1B1u | 3 | 1.1690653 | 31.81189 | 256580.179 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6660444 | 18.12399 | 146179.846 | 99.16 | | ^3B1u | 2 | 0.6954891 | 18.92522 | 152642.202 | 99.05 | | ^3B1u | 3 | 1.1350467 | 30.88619 | 249113.955 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6408561 | 17.43858 | 140651.652 | 96.60 | | ^1B2g | 2 | 0.7951661 | 21.63757 | 174518.787 | 96.20 | | ^1B2g | 3 | 1.2749156 | 34.69222 | 279811.632 | 87.39 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6223580 | 16.93522 | 136591.781 | 98.99 | | ^3B2g | 2 | 0.7857662 | 21.38179 | 172455.756 | 98.87 | | ^3B2g | 3 | 1.2588652 | 34.25546 | 276288.972 | 96.08 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6408561 | 17.43858 | 140651.652 | 96.60 | | ^1B3g | 2 | 0.7951661 | 21.63757 | 174518.787 | 96.20 | | ^1B3g | 3 | 1.2749156 | 34.69222 | 279811.632 | 87.39 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6223580 | 16.93522 | 136591.781 | 98.99 | | ^3B3g | 2 | 0.7857662 | 21.38179 | 172455.756 | 98.87 | | ^3B3g | 3 | 1.2588652 | 34.25546 | 276288.972 | 96.08 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7121452 | 19.37846 | 156297.795 | 96.79 | | ^1Au | 2 | 0.7155659 | 19.47154 | 157048.555 | 96.93 | | ^1Au | 3 | 1.3422117 | 36.52344 | 294581.408 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6954918 | 18.92529 | 152642.802 | 99.05 | | ^3Au | 2 | 0.7175548 | 19.52566 | 157485.076 | 98.97 | | ^3Au | 3 | 1.2919576 | 35.15595 | 283551.915 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5509656265 2 ^1Ag -197.4434424026 3 ^1Ag -197.2553436512 1 ^3Ag -197.6137987107 2 ^3Ag -197.5771073817 3 ^3Ag -197.3268181811 1 ^1B3u -197.8974033752 2 ^1B3u -197.3594855669 3 ^1B3u -197.2235509265 1 ^3B3u -197.9219365743 2 ^3B3u -197.4202518168 3 ^3B3u -197.2562401245 1 ^1B2u -197.8974033752 2 ^1B2u -197.3594855669 3 ^1B2u -197.2235509265 1 ^3B2u -197.9219365743 2 ^3B2u -197.4202518168 3 ^3B2u -197.2562401245 1 ^1B1g -197.5544905813 2 ^1B1g -197.5509644843 3 ^1B1g -197.1597633988 1 ^3B1g -197.5771053466 2 ^3B1g -197.5539887219 3 ^3B1g -197.1967545702 1 ^1B1u -197.7992808311 2 ^1B1u -197.7562300468 3 ^1B1u -197.3423644998 1 ^3B1u -197.8453854343 2 ^3B1u -197.8159407730 3 ^3B1u -197.3763831177 1 ^1B2g -197.8705737378 2 ^1B2g -197.7162637164 3 ^1B2g -197.2365142107 1 ^3B2g -197.8890718709 2 ^3B2g -197.7256635763 3 ^3B2g -197.2525646319 1 ^1B3g -197.8705737378 2 ^1B3g -197.7162637164 3 ^1B3g -197.2365142107 1 ^3B3g -197.8890718709 2 ^3B3g -197.7256635763 3 ^3B3g -197.2525646319 1 ^1Au -197.7992846657 2 ^1Au -197.7958639498 3 ^1Au -197.1692181579 1 ^3Au -197.8159380380 2 ^3Au -197.7938750133 3 ^3Au -197.2194722269 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 20339.878 3961.003 Date and time (Linux) : Wed Oct 9 11:13:29 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 39 minutes 0 seconds Total wall time used in DALTON: 1 hour 6 minutes 1 second Date and time (Linux) : Wed Oct 9 11:13:29 2019 Host name : nazare073.cluster