************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 11:34:53 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.08 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 11:34:53 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 : 0.148 0.029 .-----------------------------------. | --- 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 11:34:53 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7032 -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 : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:34:53 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3756 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3717 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -198.4583640110618319 Iter. 1: Coupled cluster CC2 energy : -198.4583302926581041 Iter. 2: Coupled cluster CC2 energy : -198.4600744201100611 Iter. 3: Coupled cluster CC2 energy : -198.4602129920180857 Iter. 4: Coupled cluster CC2 energy : -198.4601875837129512 Iter. 5: Coupled cluster CC2 energy : -198.4601866308187539 Iter. 6: Coupled cluster CC2 energy : -198.4601868528229716 Iter. 7: Coupled cluster CC2 energy : -198.4601868799858551 Iter. 8: Coupled cluster CC2 energy : -198.4601868764981418 CC2 energy converged to within 0.10D-07 is -198.460186876498 Final 2-norm of the CC vector function: 3.68283451D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.9837607432 Total MP2 energy: -198.4583640111 Total CC2 energy: -198.4601868765 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9587375039 26.0885745762 2 1.0606792281 28.8625500000 3 1.2536751081 34.1142350400 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.501449372560216 @@ 1 2 -197.399507648373174 @@ 1 3 -197.206511768435007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9245 % Double Excitation Contribution : 2.0755 % ||T1||/||T2|| : 6.8689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.697187 | | 7 7 | 1 1 | 62 | | 0.697187 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.041251 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.041251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2133 % Double Excitation Contribution : 2.7867 % ||T1||/||T2|| : 5.9064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.665565 | | 7 7 | 1 1 | 62 | | 0.665565 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.042419 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.069062 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0706 % Double Excitation Contribution : 2.9294 % ||T1||/||T2|| : 5.7564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.954244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.036249 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.048763 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.048763 | | 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.036402 | | 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.036402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034231 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8946441374 24.3445053546 2 0.9313742351 25.3439821550 3 1.1824119015 32.1750645464 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.565542739074147 @@ 1 2 -197.528812641381904 @@ 1 3 -197.277774974988432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.2938 % / 0.3232 % ||T1||/||T2|| : 12.6911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.683402 | | 7 7 | 1 1 | 62 | | 0.683402 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2522 % Double Excitation Contribution (+/-): 0.2239 % / 0.5239 % ||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 | 55 | | 0.698484 | | 7 7 | 1 1 | 62 | | -0.698484 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 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 : 32.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0690 % Double Excitation Contribution (+/-): 0.3058 % / 0.6252 % ||T1||/||T2|| : 10.3155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.947825 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.023509 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.023509 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.021698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019298 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6048560462 16.4589702658 2 1.1539962153 31.4018343903 3 1.2881580927 35.0525647833 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.855330830262119 @@ 2 2 -197.306190661235689 @@ 2 3 -197.172028783811584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9204 % Double Excitation Contribution : 3.0796 % ||T1||/||T2|| : 5.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.980389 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040869 | | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.036382 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.047136 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.070266 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040125 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0061 % Double Excitation Contribution : 1.9939 % ||T1||/||T2|| : 7.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.896265 | | 5 6 | 3 1 | 40 | | 0.380253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.005755 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.011396 | | 5 1 6 1 | 9 11 1 1 | 46 11 | 586 | 0.012868 | | 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.005958 | | 5 1 6 1 | 13 8 1 2 | 50 21 | 1130 | -0.012730 | | 4 3 3 3 | 3 6 1 1 | 30 39 | 2082 | -0.006279 | | 5 3 6 3 | 5 2 1 1 | 42 35 | 1878 | 0.012730 | | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | 0.010174 | | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | 0.010269 | | 2 5 1 5 | 7 9 1 1 | 7 49 | 2599 | -0.006333 | | 2 5 1 5 | 7 10 1 1 | 7 50 | 2653 | 0.006770 | | 2 5 1 5 | 3 10 2 1 | 10 50 | 2656 | 0.006604 | | 2 5 1 5 | 7 11 1 1 | 7 51 | 2707 | 0.024179 | | 2 5 1 5 | 1 11 2 1 | 8 51 | 2708 | 0.009754 | | 2 5 1 5 | 7 11 2 1 | 14 51 | 2714 | 0.020770 | | 2 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.012597 | | 2 5 1 5 | 7 13 1 1 | 7 53 | 2815 | 0.011016 | | 2 5 1 5 | 2 13 2 1 | 9 53 | 2817 | 0.006486 | | 2 5 1 5 | 7 13 2 1 | 14 53 | 2822 | 0.010874 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.007025 | | 1 5 2 5 | 6 8 1 1 | 20 48 | 2558 | -0.007187 | | 1 5 2 5 | 5 9 1 1 | 19 49 | 2611 | -0.014862 | | 1 5 2 5 | 12 9 1 1 | 26 49 | 2618 | -0.009847 | | 1 5 2 5 | 6 10 1 1 | 20 50 | 2666 | 0.008746 | | 1 5 2 5 | 7 10 1 1 | 21 50 | 2667 | 0.010540 | | 1 5 2 5 | 1 11 1 1 | 15 51 | 2715 | 0.006471 | | 1 5 2 5 | 2 13 1 1 | 16 53 | 2824 | 0.006452 | | 1 5 2 5 | 7 13 1 1 | 21 53 | 2829 | 0.007946 | | 1 5 2 5 | 9 13 1 1 | 23 53 | 2831 | 0.005686 | | 1 5 2 5 | 7 14 1 1 | 21 54 | 2883 | 0.005670 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.021784 | | 6 5 5 5 | 4 8 1 1 | 34 48 | 2572 | 0.006363 | | 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.008528 | | 6 5 5 5 | 4 9 1 1 | 34 49 | 2626 | -0.008273 | | 6 5 5 5 | 5 9 1 1 | 35 49 | 2627 | -0.011141 | | 6 5 5 5 | 3 10 1 1 | 33 50 | 2679 | 0.014828 | | 6 5 5 5 | 5 10 1 1 | 35 50 | 2681 | 0.005844 | | 6 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.015124 | | 6 5 5 5 | 6 13 1 1 | 36 53 | 2844 | 0.006993 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.007846 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.016388 | | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.024628 | | 5 5 6 5 | 3 10 1 1 | 40 50 | 2686 | 0.016346 | | 5 5 6 5 | 5 10 1 1 | 42 50 | 2688 | 0.006164 | | 5 5 6 5 | 10 10 1 1 | 47 50 | 2693 | 0.007912 | | 5 5 6 5 | 11 10 1 1 | 48 50 | 2694 | -0.013889 | | 5 5 6 5 | 11 12 1 1 | 48 52 | 2802 | 0.006015 | | 5 5 6 5 | 12 12 1 1 | 49 52 | 2803 | 0.010236 | | 5 5 6 5 | 5 13 1 1 | 42 53 | 2850 | 0.014150 | | 5 5 6 5 | 6 13 1 1 | 43 53 | 2851 | 0.006474 | | 5 5 6 5 | 12 14 1 1 | 49 54 | 2911 | 0.006735 | | 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.015251 | | 8 5 7 5 | 1 12 1 1 | 52 52 | 2806 | -0.008168 | | 2 6 1 6 | 3 3 2 1 | 10 57 | 3034 | 0.006594 | | 8 7 7 7 | 3 4 1 1 | 54 65 | 3510 | 0.012597 | | 7 7 6 5 | 3 5 1 1 | 26 35 | 4956 | -0.006007 | | 6 5 1 1 | 3 6 2 2 | 10 20 | 6706 | -0.009097 | | 6 5 1 1 | 4 6 2 2 | 11 20 | 6707 | -0.011389 | | 6 5 1 1 | 5 6 2 2 | 12 20 | 6708 | -0.019251 | | 6 5 1 1 | 2 7 1 2 | 2 21 | 6752 | 0.008118 | | 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.019776 | | 6 5 1 1 | 5 7 2 2 | 12 21 | 6762 | 0.020888 | | 6 5 1 1 | 6 7 2 2 | 13 21 | 6763 | -0.010235 | | 6 5 1 1 | 6 8 1 2 | 6 22 | 6810 | -0.006874 | | 6 5 1 1 | 6 8 2 2 | 13 22 | 6817 | -0.005884 | | 5 5 2 1 | 1 6 1 2 | 15 20 | 6711 | -0.007190 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.019655 | | 5 5 2 1 | 12 6 1 2 | 26 20 | 6722 | 0.014068 | | 5 5 2 1 | 14 6 1 2 | 28 20 | 6724 | 0.010298 | | 5 5 2 1 | 1 7 1 2 | 15 21 | 6765 | -0.006582 | | 5 5 2 1 | 4 7 1 2 | 18 21 | 6768 | -0.015944 | | 5 5 2 1 | 5 7 1 2 | 19 21 | 6769 | 0.017369 | | 5 5 2 1 | 6 7 1 2 | 20 21 | 6770 | -0.009534 | | 5 5 2 1 | 12 7 1 2 | 26 21 | 6776 | -0.009554 | | 5 5 2 1 | 13 7 1 2 | 27 21 | 6777 | -0.010035 | | 5 5 2 1 | 13 8 1 2 | 27 22 | 6831 | 0.010823 | | 2 5 5 1 | 7 6 1 2 | 38 20 | 6734 | -0.021429 | | 2 5 5 1 | 2 8 1 2 | 33 22 | 6837 | -0.005981 | | 2 5 5 1 | 3 8 1 2 | 34 22 | 6838 | 0.007618 | | 1 5 6 1 | 1 6 1 2 | 39 20 | 6735 | -0.006683 | | 1 5 6 1 | 7 6 1 2 | 45 20 | 6741 | -0.016907 | | 1 5 6 1 | 2 7 1 2 | 40 21 | 6790 | 0.006262 | | 4 5 7 1 | 1 6 1 2 | 52 20 | 6748 | -0.016614 | | 4 5 7 1 | 2 7 1 2 | 53 21 | 6803 | -0.008638 | | 6 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.009093 | | 6 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.007157 | | 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.008442 | | 5 1 2 5 | 8 10 1 1 | 22 52 | 8446 | -0.008000 | | 5 1 2 5 | 10 12 1 1 | 24 54 | 8556 | 0.009539 | | 8 1 3 5 | 3 12 1 1 | 31 54 | 8563 | 0.009389 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.010163 | | 2 1 5 5 | 2 8 1 1 | 33 50 | 8349 | 0.015570 | | 2 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.010538 | | 2 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.006158 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | 0.009935 | | 1 1 6 5 | 9 7 1 1 | 47 49 | 8309 | 0.009047 | | 1 1 6 5 | 2 8 1 1 | 40 50 | 8356 | 0.013854 | | 6 2 1 6 | 6 1 2 1 | 13 56 | 8653 | -0.013251 | | 6 2 1 6 | 7 1 2 1 | 14 56 | 8654 | -0.008699 | | 6 2 1 6 | 7 2 1 1 | 7 57 | 8701 | -0.007506 | | 1 2 6 6 | 2 1 1 1 | 40 56 | 8680 | 0.007115 | | 1 2 6 6 | 5 3 1 1 | 43 58 | 8791 | 0.006427 | | 4 2 7 6 | 3 1 1 1 | 54 56 | 8694 | -0.007073 | | 5 3 2 7 | 11 4 1 1 | 25 66 | 9205 | 0.008000 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.006521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.005648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1008 % Double Excitation Contribution : 2.8992 % ||T1||/||T2|| : 5.7872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.958041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.048168 | | 1 1 2 1 | 3 10 1 1 | 17 10 | 503 | -0.035689 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.046852 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.043964 | | 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.035525 | | 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.042304 | | 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.035786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034054 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5802625549 15.7897473248 2 1.0947422579 29.7894521902 3 1.2569256253 34.2026861144 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.879924321570257 @@ 2 2 -197.365444618612941 @@ 2 3 -197.203261251160853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9751 % Double Excitation Contribution (+/-): 0.3307 % / 0.6943 % ||T1||/||T2|| : 9.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.985332 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.033793 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.027613 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3840 % Double Excitation Contribution (+/-): 0.1893 % / 0.4267 % ||T1||/||T2|| : 12.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.879242 | | 5 6 | 3 1 | 40 | | 0.411088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 2 2 | 14 19 | (-) 986 | -0.003226 | | 2 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.003584 | | 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006902 | | 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.004468 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.006124 | | 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.006059 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.003749 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.004285 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004183 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006026 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004183 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006026 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004053 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.005982 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.004857 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.005846 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005252 | | 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.005122 | | 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004992 | | 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003440 | | 2 5 1 5 | 7 11 1 1 | 7 51 | (-) 2707 | -0.005004 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.007282 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.009501 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | -0.003405 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.005999 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.005017 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005332 | | 2 5 1 5 | 2 13 2 1 | 9 53 | (-) 2817 | -0.003187 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004964 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005394 | | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.003765 | | 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.004497 | | 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.004938 | | 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005065 | | 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009251 | | 1 5 2 5 | 7 9 1 1 | 21 49 | (+) 2613 | 0.003242 | | 1 5 2 5 | 12 9 1 1 | 26 49 | (+) 2618 | -0.003432 | | 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.004319 | | 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.003805 | | 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.004788 | | 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004502 | | 1 5 2 5 | 2 13 1 1 | 16 53 | (-) 2824 | -0.003221 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004385 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003999 | | 1 5 2 5 | 9 13 1 1 | 23 53 | (+) 2831 | 0.003765 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.007046 | | 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.004047 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.008539 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.007052 | | 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.003269 | | 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.004498 | | 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.006284 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004326 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.004574 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.006812 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.009372 | | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.009114 | | 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003560 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006055 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.007623 | | 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004089 | | 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003346 | | 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005157 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.006461 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.007009 | | 5 5 6 5 | 6 13 1 1 | 43 53 | (-) 2851 | -0.003217 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | -0.003948 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.006673 | | 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004041 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003405 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.005999 | | 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007664 | | 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.003824 | | 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.004418 | | 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005617 | | 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.003632 | | 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004447 | | 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008005 | | 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003923 | | 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.009449 | | 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009361 | | 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005386 | | 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.003694 | | 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.004334 | | 5 5 2 1 | 1 6 1 2 | 15 20 | (-) 6711 | 0.003451 | | 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009538 | | 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.006658 | | 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004955 | | 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.007633 | | 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007928 | | 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004578 | | 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.004394 | | 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.006076 | | 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.003784 | | 5 5 2 1 | 2 10 1 2 | 16 24 | (+) 6928 | -0.004092 | | 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.009829 | | 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.003213 | | 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004011 | | 1 5 6 1 | 1 6 1 2 | 39 20 | (-) 6735 | 0.003238 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006765 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008018 | | 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.005355 | | 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.003789 | | 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.008202 | | 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.004555 | | 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004056 | | 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.005214 | | 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.003348 | | 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004053 | | 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.003401 | | 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004384 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004443 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004513 | | 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004109 | | 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003569 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.007290 | | 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.005021 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.004807 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.005743 | | 4 1 7 5 | 3 13 1 1 | 54 55 | (-) 8640 | -0.003321 | | 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.003727 | | 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003904 | | 6 2 1 6 | 7 2 1 1 | 7 57 | (-) 8701 | 0.003693 | | 1 2 6 6 | 2 1 1 1 | 40 56 | (+) 8680 | 0.003214 | | 4 2 7 6 | 3 1 1 1 | 54 56 | (-) 8694 | 0.003854 | | 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.003401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.003139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0085 % Double Excitation Contribution (+/-): 0.3082 % / 0.6833 % ||T1||/||T2|| : 9.9931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.559891 | | 2 1 | 1 2 | 8 | | 0.767900 | | 5 6 | 3 1 | 40 | | 0.230201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 490 | 0.011846 | | 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 491 | 0.008031 | | 2 1 1 1 | 5 12 1 1 | 5 12 | (+) 599 | 0.004023 | | 2 1 1 1 | 7 6 1 2 | 7 19 | (-) 979 | 0.009196 | | 2 1 1 1 | 7 6 2 2 | 14 19 | (+) 986 | -0.007163 | | 2 1 1 1 | 7 6 2 2 | 14 19 | (-) 986 | 0.010781 | | 2 1 1 1 | 1 7 2 2 | 8 20 | (+) 1034 | 0.009189 | | 2 1 1 1 | 2 8 2 2 | 9 21 | (-) 1089 | -0.004289 | | 1 1 2 1 | 3 10 1 1 | 17 10 | (-) 503 | 0.010379 | | 1 1 2 1 | 4 10 1 1 | 18 10 | (-) 504 | -0.004041 | | 1 1 2 1 | 5 10 1 1 | 19 10 | (+) 505 | -0.006750 | | 1 1 2 1 | 5 10 1 1 | 19 10 | (-) 505 | 0.004629 | | 1 1 2 1 | 10 10 1 1 | 24 10 | (+) 510 | -0.010680 | | 1 1 2 1 | 10 10 1 1 | 24 10 | (-) 510 | 0.011610 | | 1 1 2 1 | 12 10 1 1 | 26 10 | (+) 512 | -0.004390 | | 1 1 2 1 | 12 10 1 1 | 26 10 | (-) 512 | 0.004258 | | 1 1 2 1 | 7 6 1 2 | 21 19 | (+) 993 | -0.006686 | | 1 1 2 1 | 7 6 1 2 | 21 19 | (-) 993 | 0.006613 | | 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.005615 | | 1 1 2 1 | 9 6 1 2 | 23 19 | (-) 995 | 0.005035 | | 1 1 2 1 | 9 9 1 2 | 23 22 | (+) 1157 | 0.004080 | | 6 1 5 1 | 1 10 1 1 | 31 10 | (+) 517 | -0.006422 | | 6 1 5 1 | 1 10 1 1 | 31 10 | (-) 517 | 0.006734 | | 6 1 5 1 | 2 10 1 1 | 32 10 | (+) 518 | -0.004594 | | 6 1 5 1 | 2 10 1 1 | 32 10 | (-) 518 | -0.011404 | | 6 1 5 1 | 3 10 1 1 | 33 10 | (+) 519 | -0.009354 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.016522 | | 6 1 5 1 | 6 6 1 2 | 36 19 | (-) 1008 | 0.004451 | | 5 1 6 1 | 4 1 1 1 | 41 1 | (+) 41 | 0.004621 | | 5 1 6 1 | 6 1 1 1 | 43 1 | (+) 43 | 0.007401 | | 5 1 6 1 | 8 9 1 1 | 45 9 | (-) 477 | 0.005555 | | 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | -0.015782 | | 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | 0.018095 | | 5 1 6 1 | 10 10 1 1 | 47 10 | (+) 533 | -0.005212 | | 5 1 6 1 | 10 10 1 1 | 47 10 | (-) 533 | 0.005159 | | 5 1 6 1 | 12 5 1 2 | 49 18 | (-) 967 | 0.008277 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | -0.012506 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | 0.014237 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | -0.015042 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | 0.017140 | | 8 1 7 1 | 3 10 1 1 | 54 10 | (-) 540 | 0.004589 | | 2 3 1 3 | 1 2 1 1 | 1 35 | (-) 1837 | 0.004289 | | 1 3 2 3 | 1 6 1 1 | 15 39 | (+) 2067 | 0.005447 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.004988 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.007350 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (-) 2598 | 0.003984 | | 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.004352 | | 2 5 1 5 | 7 10 1 1 | 7 50 | (-) 2653 | -0.004015 | | 1 5 2 5 | 5 9 1 1 | 19 49 | (+) 2611 | 0.005750 | | 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.005039 | | 1 5 2 5 | 6 10 1 1 | 20 50 | (+) 2666 | -0.007816 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.006897 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.004434 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.005144 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.006365 | | 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.004992 | | 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.004552 | | 6 3 7 1 | 3 3 1 2 | 33 10 | (-) 4038 | -0.004008 | | 7 1 6 3 | 7 3 1 1 | 30 20 | (+) 4405 | 0.006490 | | 4 7 1 5 | 2 5 1 1 | 2 35 | (+) 4932 | 0.008599 | | 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.004593 | | 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.004831 | | 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.004569 | | 2 5 5 1 | 6 5 1 2 | 37 19 | (-) 6679 | -0.004071 | | 6 7 1 3 | 1 6 2 1 | 8 41 | (-) 7838 | 0.007420 | | 5 7 2 3 | 1 6 1 1 | 15 41 | (-) 7845 | 0.007921 | | 5 7 2 3 | 8 6 1 1 | 22 41 | (-) 7852 | 0.011097 | | 5 7 2 3 | 11 6 1 1 | 25 41 | (-) 7855 | 0.004444 | | 2 7 5 3 | 5 5 1 1 | 36 40 | (-) 7812 | 0.004934 | | 2 7 5 3 | 4 6 1 1 | 35 41 | (-) 7865 | 0.005925 | | 2 7 5 3 | 5 6 1 1 | 36 41 | (+) 7866 | 0.009090 | | 2 7 5 3 | 5 6 1 1 | 36 41 | (-) 7866 | -0.013790 | | 1 7 6 3 | 11 5 1 1 | 49 40 | (-) 7825 | -0.015151 | | 1 7 6 3 | 12 5 1 1 | 50 40 | (-) 7826 | -0.010103 | | 1 7 6 3 | 4 6 1 1 | 42 41 | (+) 7872 | -0.005500 | | 1 7 6 3 | 4 6 1 1 | 42 41 | (-) 7872 | 0.007012 | | 1 7 6 3 | 5 6 1 1 | 43 41 | (+) 7873 | 0.008860 | | 1 7 6 3 | 5 6 1 1 | 43 41 | (-) 7873 | -0.014017 | | 1 7 6 3 | 12 7 1 1 | 50 42 | (-) 7934 | 0.005230 | | 4 7 7 3 | 1 5 1 1 | 52 40 | (-) 7828 | -0.004269 | | 6 1 1 5 | 5 8 1 1 | 5 50 | (-) 8321 | 0.011049 | | 6 1 1 5 | 5 8 2 1 | 12 50 | (-) 8328 | 0.009776 | | 6 1 1 5 | 1 11 2 1 | 8 53 | (-) 8486 | -0.004769 | | 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.009217 | | 8 1 3 5 | 3 7 1 1 | 31 49 | (-) 8293 | 0.004598 | | 2 1 5 5 | 2 7 1 1 | 33 49 | (-) 8295 | 0.007685 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.011755 | | 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.011895 | | 2 1 5 5 | 3 8 1 1 | 34 50 | (-) 8350 | 0.004872 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011732 | | 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.009090 | | 1 1 6 5 | 11 7 1 1 | 49 49 | (-) 8311 | -0.005085 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.011215 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.012356 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.009535 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.010514 | | 1 1 6 5 | 3 8 1 1 | 41 50 | (+) 8357 | -0.004150 | | 1 1 6 5 | 3 8 1 1 | 41 50 | (-) 8357 | 0.004317 | | 6 3 1 7 | 4 5 2 1 | 11 67 | (-) 9245 | 0.004586 | | 3 1 6 7 | 2 4 1 1 | 25 45 | (-) 11049 | -0.005204 | | 2 1 7 7 | 1 4 1 1 | 31 45 | (-) 11055 | -0.005164 | | 2 1 7 7 | 6 4 1 1 | 36 45 | (-) 11060 | -0.004981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.003983 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6048560462 16.4589702658 2 1.1539962153 31.4018343903 3 1.2881580927 35.0525647833 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.855330830262119 @@ 3 2 -197.306190661235718 @@ 3 3 -197.172028783811584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9204 % Double Excitation Contribution : 3.0796 % ||T1||/||T2|| : 5.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.980389 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.047136 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061159 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.070266 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040125 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.036382 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0061 % Double Excitation Contribution : 1.9939 % ||T1||/||T2|| : 7.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.896265 | | 5 7 | 3 1 | 43 | | 0.380253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.005755 | | 1 1 3 1 | 5 6 1 2 | 22 19 | 994 | 0.012730 | | 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.005958 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.011396 | | 8 1 6 1 | 1 12 1 2 | 38 25 | 1334 | 0.012730 | | 5 1 7 1 | 6 11 1 1 | 46 11 | 586 | 0.012868 | | 1 3 3 3 | 13 6 1 1 | 30 39 | 2082 | -0.006279 | | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.007025 | | 3 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.007187 | | 3 5 1 5 | 7 13 1 1 | 7 53 | 2815 | -0.009847 | | 3 5 1 5 | 7 13 2 1 | 14 53 | 2822 | -0.014862 | | 3 5 1 5 | 1 14 2 1 | 8 54 | 2870 | 0.008746 | | 3 5 1 5 | 2 14 2 1 | 9 54 | 2871 | 0.010540 | | 1 5 3 5 | 3 8 1 1 | 20 48 | 2558 | 0.012597 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.016388 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.021784 | | 1 5 3 5 | 12 12 1 1 | 29 52 | 2783 | 0.006363 | | 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.008528 | | 1 5 3 5 | 5 13 1 1 | 22 53 | 2830 | -0.008273 | | 1 5 3 5 | 6 13 1 1 | 23 53 | 2831 | -0.011141 | | 1 5 3 5 | 4 14 1 1 | 21 54 | 2883 | 0.016346 | | 1 5 3 5 | 6 14 1 1 | 23 54 | 2885 | 0.006164 | | 1 5 3 5 | 11 14 1 1 | 28 54 | 2890 | 0.014828 | | 1 5 3 5 | 13 14 1 1 | 30 54 | 2892 | 0.005844 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.007846 | | 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.015251 | | 7 5 5 5 | 5 14 1 1 | 35 54 | 2897 | 0.007912 | | 7 5 5 5 | 6 14 1 1 | 36 54 | 2898 | -0.013889 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | 0.010269 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | 0.010174 | | 5 5 7 5 | 9 12 1 1 | 49 52 | 2803 | -0.006333 | | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.024628 | | 5 5 7 5 | 9 13 1 1 | 49 53 | 2857 | 0.006770 | | 5 5 7 5 | 12 13 1 1 | 52 53 | 2860 | 0.006604 | | 5 5 7 5 | 9 14 1 1 | 49 54 | 2911 | 0.020770 | | 5 5 7 5 | 10 14 1 1 | 50 54 | 2912 | 0.006471 | | 3 6 1 6 | 2 1 1 1 | 2 55 | 2918 | 0.024179 | | 3 6 1 6 | 3 1 1 1 | 3 55 | 2919 | 0.009754 | | 3 6 1 6 | 2 3 1 1 | 2 57 | 3026 | 0.011016 | | 3 6 1 6 | 4 3 1 1 | 4 57 | 3028 | 0.006486 | | 3 6 1 6 | 2 3 2 1 | 9 57 | 3033 | 0.007946 | | 3 6 1 6 | 4 3 2 1 | 11 57 | 3035 | 0.005686 | | 4 6 2 6 | 2 4 1 1 | 16 58 | 3094 | 0.005670 | | 1 6 3 6 | 6 3 1 1 | 23 57 | 3047 | 0.014150 | | 1 6 3 6 | 7 3 1 1 | 24 57 | 3048 | 0.006474 | | 1 6 3 6 | 13 3 1 1 | 30 57 | 3054 | 0.015124 | | 7 6 5 6 | 6 2 1 1 | 36 56 | 3006 | 0.006015 | | 7 6 5 6 | 7 2 1 1 | 37 56 | 3007 | 0.010236 | | 7 6 5 6 | 1 3 1 1 | 31 57 | 3055 | 0.006993 | | 8 6 6 6 | 3 2 1 1 | 40 56 | 3010 | -0.008168 | | 5 6 7 6 | 10 1 1 1 | 50 55 | 2966 | 0.012597 | | 5 6 7 6 | 9 2 1 1 | 49 56 | 3019 | 0.010874 | | 5 6 7 6 | 11 2 1 1 | 51 56 | 3021 | 0.006452 | | 5 6 7 6 | 4 4 1 1 | 44 58 | 3122 | 0.006735 | | 5 6 7 6 | 12 6 1 1 | 52 60 | 3238 | 0.006594 | | 6 5 7 6 | 1 8 1 1 | 31 45 | 5331 | -0.006007 | | 7 5 1 1 | 1 10 1 2 | 1 24 | 6913 | -0.009097 | | 7 5 1 1 | 2 10 1 2 | 2 24 | 6914 | -0.011389 | | 7 5 1 1 | 3 10 1 2 | 3 24 | 6915 | -0.019251 | | 7 5 1 1 | 6 10 1 2 | 6 24 | 6918 | -0.007190 | | 7 5 1 1 | 2 11 1 2 | 2 25 | 6968 | -0.015944 | | 7 5 1 1 | 3 11 1 2 | 3 25 | 6969 | 0.017369 | | 7 5 1 1 | 4 11 1 2 | 4 25 | 6970 | -0.009534 | | 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.019776 | | 7 5 1 1 | 3 11 2 2 | 10 25 | 6976 | 0.020888 | | 7 5 1 1 | 4 11 2 2 | 11 25 | 6977 | -0.010235 | | 7 5 1 1 | 6 11 2 2 | 13 25 | 6979 | -0.006582 | | 7 5 1 1 | 4 12 1 2 | 4 26 | 7024 | -0.005884 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.019655 | | 8 5 2 1 | 3 10 1 2 | 17 24 | 6929 | 0.014068 | | 8 5 2 1 | 3 11 1 2 | 17 25 | 6983 | -0.009554 | | 8 5 2 1 | 3 12 1 2 | 17 26 | 7037 | -0.005981 | | 5 5 3 1 | 2 10 1 2 | 19 24 | 6931 | 0.010298 | | 5 5 3 1 | 12 10 1 2 | 29 24 | 6941 | -0.016907 | | 5 5 3 1 | 1 11 1 2 | 18 25 | 6984 | -0.010035 | | 5 5 3 1 | 14 11 1 2 | 31 25 | 6997 | 0.006262 | | 5 5 3 1 | 1 12 1 2 | 18 26 | 7038 | 0.007618 | | 5 5 3 1 | 8 12 1 2 | 25 26 | 7045 | 0.010823 | | 3 5 5 1 | 5 10 1 2 | 36 24 | 6948 | -0.021429 | | 3 5 5 1 | 6 10 1 2 | 37 24 | 6949 | -0.006683 | | 1 5 7 1 | 2 10 1 2 | 43 24 | 6955 | -0.016614 | | 1 5 7 1 | 6 10 1 2 | 47 24 | 6959 | 0.008118 | | 1 5 7 1 | 3 11 1 2 | 44 25 | 7010 | -0.006874 | | 1 5 7 1 | 10 11 1 2 | 51 25 | 7017 | -0.008638 | | 7 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.009093 | | 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.008442 | | 5 1 3 5 | 7 12 1 1 | 24 54 | 8556 | 0.013854 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.010163 | | 5 1 3 5 | 14 12 1 1 | 31 54 | 8563 | 0.015570 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.009935 | | 3 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.009047 | | 1 1 7 5 | 5 7 1 1 | 46 49 | 8308 | 0.008000 | | 7 2 1 6 | 6 1 2 1 | 13 56 | 8653 | 0.008000 | | 7 2 1 6 | 1 3 1 1 | 1 58 | 8749 | -0.007157 | | 7 2 1 6 | 4 5 1 1 | 4 60 | 8860 | -0.013251 | | 7 2 1 6 | 5 5 1 1 | 5 60 | 8861 | -0.008699 | | 8 2 2 6 | 1 3 1 1 | 15 58 | 8763 | 0.009389 | | 5 2 3 6 | 11 2 1 1 | 28 57 | 8722 | 0.010538 | | 5 2 3 6 | 12 2 1 1 | 29 57 | 8723 | 0.006158 | | 5 2 3 6 | 5 3 1 1 | 22 58 | 8770 | 0.009539 | | 5 2 3 6 | 14 5 1 1 | 31 60 | 8887 | 0.007115 | | 3 2 5 6 | 3 7 1 1 | 34 62 | 8998 | 0.006427 | | 1 2 7 6 | 4 5 1 1 | 45 60 | 8901 | -0.007506 | | 1 2 7 6 | 11 5 1 1 | 52 60 | 8908 | -0.007073 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.006521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.005648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1008 % Double Excitation Contribution : 2.8992 % ||T1||/||T2|| : 5.7872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.958041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.048168 | | 1 1 3 1 | 7 10 1 1 | 24 10 | 510 | -0.035689 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.043964 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.046852 | | 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.035786 | | 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.042304 | | 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.035525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034054 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5802625549 15.7897473248 2 1.0947422579 29.7894521902 3 1.2569256253 34.2026861144 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.879924321570286 @@ 3 2 -197.365444618612969 @@ 3 3 -197.203261251160853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9751 % Double Excitation Contribution (+/-): 0.3307 % / 0.6943 % ||T1||/||T2|| : 9.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.985332 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029865 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.033793 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.027613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3840 % Double Excitation Contribution (+/-): 0.1893 % / 0.4267 % ||T1||/||T2|| : 12.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.879242 | | 5 7 | 3 1 | 43 | | 0.411088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006902 | | 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.004468 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004183 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006026 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.003749 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.004285 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.006124 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004183 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006026 | | 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.006059 | | 5 1 7 1 | 9 9 1 2 | 49 22 | (-) 1183 | -0.003226 | | 5 1 7 1 | 12 13 1 2 | 52 26 | (+) 1402 | 0.003584 | | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.003765 | | 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.004497 | | 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.004938 | | 3 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | -0.003432 | | 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.004319 | | 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005065 | | 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.003805 | | 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.004788 | | 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004502 | | 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009251 | | 4 5 2 5 | 2 13 1 1 | 16 53 | (+) 2824 | 0.003242 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003405 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.005999 | | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.009372 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.007046 | | 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.004047 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006055 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.007623 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.008539 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.007052 | | 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.003269 | | 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.004498 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004326 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.004574 | | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.006673 | | 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004089 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.004857 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.005846 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004053 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.005982 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005252 | | 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.005122 | | 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004992 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.009114 | | 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003560 | | 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003440 | | 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.009501 | | 3 6 1 6 | 2 1 1 1 | 2 55 | (-) 2918 | -0.005004 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.005017 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005332 | | 3 6 1 6 | 4 3 1 1 | 4 57 | (-) 3028 | -0.003187 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004385 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003999 | | 3 6 1 6 | 4 3 2 1 | 11 57 | (+) 3035 | 0.003765 | | 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.007009 | | 1 6 3 6 | 7 3 1 1 | 24 57 | (-) 3048 | -0.003217 | | 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.006284 | | 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003346 | | 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005157 | | 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004041 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | 0.003405 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.005999 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004964 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005394 | | 5 6 7 6 | 11 2 1 1 | 51 56 | (-) 3021 | -0.003221 | | 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005617 | | 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007664 | | 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.003824 | | 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.004418 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.006812 | | 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | 0.003948 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.007282 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.003632 | | 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.006461 | | 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004447 | | 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008005 | | 7 5 1 1 | 6 10 1 2 | 6 24 | (-) 6918 | 0.003451 | | 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.007633 | | 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007928 | | 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004578 | | 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.009449 | | 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009361 | | 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005386 | | 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.004334 | | 7 5 1 1 | 7 14 1 2 | 7 28 | (+) 7135 | -0.004092 | | 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009538 | | 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.006658 | | 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.004394 | | 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.003213 | | 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004955 | | 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008018 | | 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.005355 | | 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004011 | | 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.006076 | | 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.003784 | | 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.009829 | | 3 5 5 1 | 6 10 1 2 | 37 24 | (-) 6949 | 0.003238 | | 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.003789 | | 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.008202 | | 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003923 | | 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.003694 | | 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.004555 | | 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004056 | | 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004053 | | 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.005743 | | 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004109 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.007290 | | 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.005021 | | 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.003401 | | 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.005214 | | 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.003348 | | 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.003401 | | 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | 0.003727 | | 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004513 | | 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003569 | | 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004384 | | 5 2 3 6 | 14 5 1 1 | 31 60 | (+) 8887 | 0.003214 | | 1 2 7 6 | 4 4 1 1 | 45 59 | (-) 8847 | -0.003321 | | 1 2 7 6 | 4 5 1 1 | 45 60 | (-) 8901 | 0.003693 | | 1 2 7 6 | 11 5 1 1 | 52 60 | (-) 8908 | 0.003854 | | 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006765 | | 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.004807 | | 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004443 | | 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.003139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0085 % Double Excitation Contribution (+/-): 0.3082 % / 0.6833 % ||T1||/||T2|| : 9.9931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.559891 | | 3 1 | 1 2 | 8 | | 0.767900 | | 5 7 | 3 1 | 43 | | 0.230201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 490 | 0.011846 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 491 | 0.008031 | | 3 1 1 1 | 5 12 2 1 | 12 12 | (+) 606 | 0.004023 | | 3 1 1 1 | 2 10 1 2 | 2 23 | (-) 1190 | 0.009196 | | 3 1 1 1 | 2 10 2 2 | 9 23 | (+) 1197 | -0.006686 | | 3 1 1 1 | 2 10 2 2 | 9 23 | (-) 1197 | 0.006613 | | 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.005615 | | 3 1 1 1 | 4 10 2 2 | 11 23 | (-) 1199 | 0.005035 | | 3 1 1 1 | 4 13 2 2 | 11 26 | (+) 1361 | 0.004080 | | 4 1 2 1 | 3 10 1 1 | 17 10 | (-) 503 | 0.011610 | | 1 1 3 1 | 2 10 1 1 | 19 10 | (-) 505 | 0.004258 | | 1 1 3 1 | 7 10 1 1 | 24 10 | (-) 510 | 0.010379 | | 1 1 3 1 | 8 10 1 1 | 25 10 | (-) 511 | -0.004041 | | 1 1 3 1 | 9 10 1 1 | 26 10 | (+) 512 | -0.006750 | | 1 1 3 1 | 9 10 1 1 | 26 10 | (-) 512 | 0.004629 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | -0.012506 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | 0.014237 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.016522 | | 7 1 5 1 | 1 10 1 1 | 31 10 | (+) 517 | -0.006422 | | 7 1 5 1 | 1 10 1 1 | 31 10 | (-) 517 | 0.006734 | | 7 1 5 1 | 2 10 1 1 | 32 10 | (+) 518 | -0.004594 | | 7 1 5 1 | 2 10 1 1 | 32 10 | (-) 518 | -0.011404 | | 7 1 5 1 | 3 10 1 1 | 33 10 | (+) 519 | -0.009354 | | 7 1 5 1 | 5 5 1 2 | 35 18 | (-) 953 | 0.004289 | | 7 1 5 1 | 7 9 1 2 | 37 22 | (-) 1171 | 0.008277 | | 7 1 5 1 | 1 10 1 2 | 31 23 | (-) 1219 | 0.004451 | | 5 1 7 1 | 1 1 1 1 | 41 1 | (+) 41 | 0.004621 | | 5 1 7 1 | 3 1 1 1 | 43 1 | (+) 43 | 0.007401 | | 5 1 7 1 | 5 9 1 1 | 45 9 | (-) 477 | 0.005555 | | 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | -0.015042 | | 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | 0.017140 | | 5 1 7 1 | 7 10 1 1 | 47 10 | (-) 533 | 0.004589 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | -0.015782 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | 0.018095 | | 5 1 7 1 | 14 10 1 1 | 54 10 | (+) 540 | -0.005212 | | 5 1 7 1 | 14 10 1 1 | 54 10 | (-) 540 | 0.005159 | | 5 1 7 1 | 9 9 1 2 | 49 22 | (-) 1183 | 0.010781 | | 5 1 7 1 | 10 10 1 2 | 50 23 | (+) 1238 | 0.009189 | | 5 1 7 1 | 11 11 1 2 | 51 24 | (-) 1293 | 0.004289 | | 1 3 3 3 | 5 6 1 1 | 22 39 | (+) 2074 | 0.005447 | | 3 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.005750 | | 3 5 1 5 | 1 14 2 1 | 8 54 | (+) 2870 | -0.007816 | | 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.005039 | | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.006365 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.006897 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.004434 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.004988 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.007350 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (-) 2802 | 0.003984 | | 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.004352 | | 5 5 7 5 | 9 13 1 1 | 49 53 | (-) 2857 | -0.004015 | | 4 2 1 1 | 1 3 1 2 | 1 10 | (+) 4006 | 0.004390 | | 8 2 5 1 | 2 3 1 2 | 22 10 | (+) 4027 | 0.006490 | | 6 2 7 1 | 6 2 1 2 | 36 9 | (+) 4004 | 0.010680 | | 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.004552 | | 4 1 1 2 | 1 7 1 1 | 1 21 | (-) 4413 | -0.004008 | | 2 1 3 2 | 1 6 1 1 | 14 20 | (+) 4389 | 0.007163 | | 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.004992 | | 3 5 2 6 | 1 8 1 1 | 7 45 | (+) 5307 | 0.008599 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.005144 | | 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.004569 | | 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.004593 | | 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.004831 | | 5 5 3 1 | 11 9 1 2 | 28 23 | (-) 6886 | -0.004071 | | 7 7 1 3 | 1 6 2 1 | 8 41 | (-) 7838 | 0.007921 | | 8 7 2 3 | 1 6 1 1 | 15 41 | (-) 7845 | 0.007420 | | 5 7 3 3 | 5 6 1 1 | 22 41 | (-) 7852 | 0.011097 | | 5 7 3 3 | 8 6 1 1 | 25 41 | (-) 7855 | 0.004444 | | 3 7 5 3 | 5 5 1 1 | 36 40 | (-) 7812 | 0.004934 | | 3 7 5 3 | 4 6 1 1 | 35 41 | (-) 7865 | 0.007012 | | 3 7 5 3 | 5 6 1 1 | 36 41 | (-) 7866 | -0.014017 | | 1 7 7 3 | 8 5 1 1 | 49 40 | (-) 7825 | -0.015151 | | 1 7 7 3 | 9 5 1 1 | 50 40 | (-) 7826 | -0.010103 | | 1 7 7 3 | 11 5 1 1 | 52 40 | (-) 7828 | -0.004269 | | 1 7 7 3 | 1 6 1 1 | 42 41 | (-) 7872 | 0.005925 | | 1 7 7 3 | 2 6 1 1 | 43 41 | (+) 7873 | 0.009090 | | 1 7 7 3 | 2 6 1 1 | 43 41 | (-) 7873 | -0.013790 | | 7 1 1 5 | 3 1 1 1 | 3 43 | (-) 7941 | 0.005230 | | 7 1 1 5 | 3 12 1 1 | 3 54 | (-) 8535 | 0.011049 | | 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.009217 | | 5 1 3 5 | 5 11 1 1 | 22 53 | (-) 8500 | 0.004598 | | 5 1 3 5 | 7 11 1 1 | 24 53 | (-) 8502 | 0.007685 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.012356 | | 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.010514 | | 5 1 3 5 | 8 12 1 1 | 25 54 | (-) 8557 | 0.004317 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.011755 | | 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.011895 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011732 | | 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.009090 | | 3 1 5 5 | 1 12 1 1 | 32 54 | (-) 8564 | 0.004872 | | 4 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.004586 | | 4 1 6 5 | 2 11 1 1 | 40 53 | (-) 8518 | -0.005085 | | 1 1 7 5 | 9 11 1 1 | 50 53 | (-) 8528 | 0.009776 | | 7 2 1 6 | 6 2 1 1 | 6 57 | (-) 8700 | 0.004769 | | 6 2 3 5 | 3 4 1 1 | 16 35 | (+) 10670 | 0.005500 | | 6 2 3 5 | 4 4 1 1 | 17 35 | (+) 10671 | -0.008860 | | 6 2 3 5 | 4 4 1 1 | 17 35 | (-) 10671 | -0.005204 | | 3 2 6 5 | 2 4 1 1 | 25 35 | (-) 10679 | 0.004981 | | 2 2 7 5 | 6 4 1 1 | 36 35 | (-) 10690 | -0.005164 | | 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.009535 | | 3 1 6 6 | 5 10 1 1 | 28 48 | (+) 11163 | 0.004150 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.011215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.003983 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9542794887 25.9672658096 2 0.9587375105 26.0885747550 3 1.3735263221 37.3755524737 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.505907387838022 @@ 4 2 -197.501449365987526 @@ 4 3 -197.086660554376522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6752 % Double Excitation Contribution : 2.3248 % ||T1||/||T2|| : 6.4819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.695437 | | 7 6 | 1 1 | 24 | | -0.695434 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.037145 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.037145 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.037145 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.037145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197662 Printed all double excitations greater than 0.030495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5090 % Double Excitation Contribution : 2.4910 % ||T1||/||T2|| : 6.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.695705 | | 7 6 | 1 1 | 24 | | 0.695708 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043240 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.039084 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039084 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.031566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8837 % Double Excitation Contribution : 4.1163 % ||T1||/||T2|| : 4.8263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.690420 | | 3 2 | 1 1 | 7 | | 0.690422 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | -0.041302 | | 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | -0.041300 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.043674 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.043669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195840 Printed all double excitations greater than 0.040578 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9313739993 25.3439757382 2 0.9552423680 25.9934670904 3 1.3599155173 37.0051836346 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.528812877193786 @@ 4 2 -197.504944508457612 @@ 4 3 -197.100271359186934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2522 % Double Excitation Contribution (+/-): 0.2239 % / 0.5239 % ||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 | 31 | | 0.698481 | | 7 6 | 1 1 | 24 | | 0.698488 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017519 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 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 : 25.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1718 % Double Excitation Contribution (+/-): 0.2377 % / 0.5906 % ||T1||/||T2|| : 10.9425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.700900 | | 7 6 | 1 1 | 24 | | -0.700871 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020822 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6382 % Double Excitation Contribution (+/-): 0.4018 % / 0.9600 % ||T1||/||T2|| : 8.5106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.697334 | | 3 2 | 1 1 | 7 | | 0.697346 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.005106 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005853 | | 8 2 6 1 | 3 1 1 1 | 40 1 | (+) 40 | 0.005381 | | 8 2 6 1 | 3 1 1 1 | 40 1 | (-) 40 | 0.004901 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.015860 | | 8 2 6 1 | 3 1 1 2 | 40 8 | (+) 418 | -0.010687 | | 5 2 7 1 | 2 1 1 2 | 42 8 | (+) 420 | -0.004987 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 757 | 0.005853 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 1027 | 0.005106 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 935 | -0.005746 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 1041 | -0.007499 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 1041 | -0.005746 | | 8 1 6 2 | 2 4 1 1 | 39 18 | (-) 957 | -0.005401 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.015860 | | 3 5 1 6 | 1 6 1 1 | 1 43 | (+) 2269 | 0.005380 | | 3 5 1 6 | 1 6 1 1 | 1 43 | (-) 2269 | -0.004901 | | 3 5 1 6 | 1 6 2 1 | 8 43 | (+) 2276 | -0.010687 | | 3 5 1 6 | 1 8 2 1 | 8 45 | (+) 2384 | -0.004987 | | 4 5 2 6 | 1 5 1 1 | 15 42 | (-) 2229 | 0.005401 | | 4 1 1 1 | 2 13 2 1 | 5 13 | (+) 3365 | -0.005988 | | 4 1 1 1 | 2 13 2 1 | 5 13 | (-) 3365 | 0.008801 | | 4 1 1 1 | 2 13 1 2 | 2 26 | (-) 3843 | 0.005748 | | 3 1 2 1 | 1 13 1 1 | 7 13 | (-) 3367 | 0.005748 | | 3 1 2 1 | 4 12 1 2 | 10 25 | (+) 3814 | -0.004824 | | 3 1 2 1 | 4 12 1 2 | 10 25 | (-) 3814 | 0.008008 | | 3 1 2 1 | 5 12 1 2 | 11 25 | (+) 3815 | -0.007853 | | 3 1 2 1 | 5 12 1 2 | 11 25 | (-) 3815 | 0.009126 | | 2 1 3 1 | 2 12 1 1 | 15 12 | (+) 3338 | -0.004824 | | 2 1 3 1 | 2 12 1 1 | 15 12 | (-) 3338 | 0.008007 | | 2 1 3 1 | 3 12 1 1 | 16 12 | (+) 3339 | -0.007853 | | 2 1 3 1 | 3 12 1 1 | 16 12 | (-) 3339 | 0.009125 | | 2 1 3 1 | 6 13 1 1 | 19 13 | (+) 3379 | -0.004911 | | 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.020900 | | 2 1 3 1 | 7 13 1 1 | 20 13 | (-) 3380 | 0.005042 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | 0.005956 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.018290 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | 0.018818 | | 2 1 3 1 | 2 13 1 2 | 15 26 | (+) 3856 | -0.004880 | | 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.012171 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (+) 3862 | -0.004911 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.020899 | | 8 1 5 1 | 2 13 1 2 | 22 26 | (-) 3863 | 0.005042 | | 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.012766 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | -0.018291 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | 0.018819 | | 7 1 6 1 | 4 13 1 1 | 27 13 | (+) 3387 | -0.004880 | | 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.012766 | | 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.012170 | | 6 1 7 1 | 7 12 1 1 | 37 12 | (+) 3360 | -0.006133 | | 6 1 7 1 | 7 12 1 2 | 37 25 | (+) 3841 | -0.005988 | | 6 1 7 1 | 7 12 1 2 | 37 25 | (-) 3841 | 0.008801 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.005955 | | 3 2 2 2 | 5 3 1 1 | 11 29 | (+) 3963 | 0.006133 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | 0.005525 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | 0.012405 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.005525 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012405 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.005088 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | 0.005599 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.005088 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.006100 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | 0.006100 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.005598 | | 8 1 1 5 | 2 3 1 1 | 2 45 | (+) 9978 | -0.011176 | | 8 1 1 5 | 2 3 1 1 | 2 45 | (-) 9978 | 0.013568 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.015228 | | 7 1 2 5 | 7 2 1 1 | 13 44 | (-) 9952 | -0.010429 | | 6 1 3 5 | 2 2 1 1 | 15 44 | (-) 9954 | -0.005945 | | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.018189 | | 6 1 3 5 | 3 3 1 1 | 16 45 | (-) 9992 | -0.014726 | | 6 1 3 5 | 4 3 1 1 | 17 45 | (-) 9993 | 0.006122 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.014313 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (+) 9999 | 0.011690 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.012814 | | 3 1 6 5 | 2 2 1 1 | 25 44 | (-) 9964 | 0.015246 | | 3 1 6 5 | 1 3 1 1 | 24 45 | (+) 10000 | -0.004888 | | 3 1 6 5 | 1 3 1 1 | 24 45 | (-) 10000 | 0.005495 | | 2 1 7 5 | 4 1 1 1 | 34 43 | (-) 9936 | 0.005880 | | 2 1 7 5 | 5 1 1 1 | 35 43 | (-) 9937 | 0.005098 | | 2 1 7 5 | 6 1 1 1 | 36 43 | (-) 9938 | 0.010501 | | 2 1 7 5 | 2 2 1 1 | 32 44 | (-) 9971 | 0.012337 | | 8 2 1 6 | 1 2 1 1 | 1 57 | (-) 10421 | 0.010500 | | 8 2 1 6 | 1 3 2 1 | 4 58 | (+) 10461 | -0.011175 | | 8 2 1 6 | 1 3 2 1 | 4 58 | (-) 10461 | 0.013567 | | 7 2 2 6 | 6 5 1 1 | 12 60 | (+) 10543 | -0.011692 | | 7 2 2 6 | 1 7 1 1 | 7 62 | (+) 10612 | 0.004888 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.015228 | | 6 2 3 6 | 2 2 1 1 | 15 57 | (-) 10435 | -0.010430 | | 6 2 3 6 | 4 2 1 1 | 17 57 | (-) 10437 | -0.005945 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.014311 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.012814 | | 6 2 3 6 | 6 3 1 1 | 19 58 | (-) 10476 | 0.005495 | | 3 2 6 6 | 4 2 1 1 | 27 57 | (-) 10447 | 0.012336 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.018189 | | 3 2 6 6 | 2 3 1 1 | 25 58 | (-) 10482 | -0.014727 | | 3 2 6 6 | 3 3 1 1 | 26 58 | (-) 10483 | 0.006121 | | 2 2 7 6 | 6 1 1 1 | 36 56 | (-) 10419 | 0.005880 | | 2 2 7 6 | 7 1 1 1 | 37 56 | (-) 10420 | 0.005098 | | 2 2 7 6 | 4 2 1 1 | 34 57 | (-) 10454 | 0.015245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.004668 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7090148403 19.2932752287 2 0.7499513302 20.4072137851 3 1.1600610449 31.5668668008 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.751172036244043 @@ 5 2 -197.710235546288374 @@ 5 3 -197.300125831560308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5519 % Double Excitation Contribution : 2.4481 % ||T1||/||T2|| : 6.3125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.697399 | | 3 7 | 1 1 | 63 | | 0.697399 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.033987 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.043834 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.040795 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.043834 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.033987 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.040795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2663 % Double Excitation Contribution : 2.7337 % ||T1||/||T2|| : 5.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.695029 | | 3 7 | 1 1 | 63 | | 0.695029 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044935 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.036073 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.041272 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.036073 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044935 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.041272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6387 % Double Excitation Contribution : 3.3613 % ||T1||/||T2|| : 5.3620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.969679 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.052712 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.041323 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.058377 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.058377 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.042820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196610 Printed all double excitations greater than 0.036667 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6625758632 18.0296063813 2 0.6916475612 18.8206875246 3 1.1278569616 30.6905491166 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.797611013317180 @@ 5 2 -197.768539315338444 @@ 5 3 -197.332329914876766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2871 % Double Excitation Contribution (+/-): 0.2537 % / 0.4592 % ||T1||/||T2|| : 11.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.698394 | | 3 7 | 1 1 | 63 | | 0.698394 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019278 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1997 % Double Excitation Contribution (+/-): 0.2464 % / 0.5539 % ||T1||/||T2|| : 11.1332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.702423 | | 3 7 | 1 1 | 63 | | -0.702423 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019912 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.019912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9261 % Double Excitation Contribution (+/-): 0.3868 % / 0.6870 % ||T1||/||T2|| : 9.5980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.967668 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.026003 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.028487 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.026003 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.028487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020725 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6372053355 17.3392392042 2 0.7909738944 21.5234945395 3 1.2738820070 34.6640927302 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.822981541025513 @@ 6 2 -197.669212982136543 @@ 6 3 -197.186304869514061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4106 % Double Excitation Contribution : 2.5894 % ||T1||/||T2|| : 6.1335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.976919 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.033483 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.038662 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.034093 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057509 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1237 % Double Excitation Contribution : 2.8763 % ||T1||/||T2|| : 5.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.973449 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066901 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.055973 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037570 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.038824 | | 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.034412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1896 % Double Excitation Contribution : 4.8104 % ||T1||/||T2|| : 4.4484 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 | 15 | | 0.967706 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 4 9 1 1 | 32 23 | 1550 | -0.044608 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.047728 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.058920 | | 6 1 1 1 | 7 6 1 2 | 7 19 | 4705 | -0.044474 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.047018 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.073156 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.064234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043865 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6179163102 16.8143581277 2 0.7811028089 21.2548886416 3 1.2575859588 34.2206547008 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.842270566251841 @@ 6 2 -197.679084067557426 @@ 6 3 -197.202600917740114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1551 % Double Excitation Contribution (+/-): 0.2721 % / 0.5728 % ||T1||/||T2|| : 10.8334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.989644 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019017 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026293 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020245 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.023482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0664 % Double Excitation Contribution (+/-): 0.2865 % / 0.6470 % ||T1||/||T2|| : 10.3012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.987729 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030939 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024717 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.028116 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.019517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3217 % Double Excitation Contribution (+/-): 0.5352 % / 1.1431 % ||T1||/||T2|| : 7.6540 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 | 15 | | 0.973913 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028362 | | 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.035694 | | 1 1 6 1 | 4 6 1 2 | 42 19 | (+) 4740 | -0.029384 | | 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | 0.031561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025910 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6372053355 17.3392392042 2 0.7909738944 21.5234945395 3 1.2738820070 34.6640927302 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.822981541025541 @@ 7 2 -197.669212982136571 @@ 7 3 -197.186304869514032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4106 % Double Excitation Contribution : 2.5894 % ||T1||/||T2|| : 6.1335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.976919 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.033483 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.034093 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.038662 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046935 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1237 % Double Excitation Contribution : 2.8763 % ||T1||/||T2|| : 5.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.973449 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037570 | | 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.034412 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.038824 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.055973 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1896 % Double Excitation Contribution : 4.8104 % ||T1||/||T2|| : 4.4484 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 | 18 | | 0.967706 | +-----------------------------------------------------------------------------+ | 3 1 7 3 | 6 11 1 1 | 68 28 | 1931 | -0.044608 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.058920 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.047728 | | 7 1 1 1 | 2 10 1 2 | 2 23 | 6914 | -0.044474 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.047018 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.064234 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.073156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043865 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6179163102 16.8143581277 2 0.7811028089 21.2548886416 3 1.2575859588 34.2206547008 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.842270566251869 @@ 7 2 -197.679084067557454 @@ 7 3 -197.202600917740114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1551 % Double Excitation Contribution (+/-): 0.2721 % / 0.5728 % ||T1||/||T2|| : 10.8334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.989644 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020245 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019017 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.023482 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0664 % Double Excitation Contribution (+/-): 0.2865 % / 0.6470 % ||T1||/||T2|| : 10.3012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.987729 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024717 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.019517 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.028116 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3217 % Double Excitation Contribution (+/-): 0.5352 % / 1.1431 % ||T1||/||T2|| : 7.6540 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 | 18 | | 0.973913 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028362 | | 5 1 3 1 | 6 10 1 2 | 23 23 | (+) 6935 | -0.029384 | | 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | 0.031561 | | 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.035694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025910 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7090147002 19.2932714173 2 0.7121758665 19.3792911284 3 1.6237182547 44.1836212766 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.751172176309694 @@ 8 2 -197.748011009996304 @@ 8 3 -196.836468621825986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5519 % Double Excitation Contribution : 2.4481 % ||T1||/||T2|| : 6.3125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.697405 | | 3 6 | 1 1 | 24 | | 0.697393 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039345 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.035439 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.035440 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.039346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6187 % Double Excitation Contribution : 2.3813 % ||T1||/||T2|| : 6.4026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.697505 | | 3 6 | 1 1 | 24 | | -0.697479 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.039204 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.034090 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.034091 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.039205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8525 % Double Excitation Contribution : 4.1475 % ||T1||/||T2|| : 4.8074 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 | 14 | | 0.691298 | | 7 2 | 1 1 | 7 | | 0.691370 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | -0.045348 | | 6 1 3 1 | 1 13 1 2 | 14 26 | 9324 | -0.040939 | | 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | -0.045344 | | 3 1 6 1 | 3 13 1 1 | 26 13 | 8855 | -0.040944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195809 Printed all double excitations greater than 0.040731 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6916482651 18.8207066807 2 0.7140245264 19.4295957233 3 1.6098582440 43.8064712003 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.768538611365727 @@ 8 2 -197.746162350094750 @@ 8 3 -196.850328632524622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1997 % Double Excitation Contribution (+/-): 0.2464 % / 0.5539 % ||T1||/||T2|| : 11.1335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.702401 | | 3 6 | 1 1 | 24 | | 0.702444 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018802 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1424 % Double Excitation Contribution (+/-): 0.2629 % / 0.5947 % ||T1||/||T2|| : 10.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.702947 | | 3 6 | 1 1 | 24 | | -0.702930 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019173 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6262 % Double Excitation Contribution (+/-): 0.4012 % / 0.9726 % ||T1||/||T2|| : 8.4729 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 | 14 | | 0.700573 | | 7 2 | 1 1 | 7 | | 0.700580 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 1 2 1 | 24 1 | (-) 24 | -0.005808 | | 6 4 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.005809 | | 6 4 2 1 | 1 2 1 1 | 29 2 | (+) 98 | -0.005260 | | 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | -0.010354 | | 7 4 3 1 | 1 2 1 1 | 36 2 | (+) 105 | -0.005260 | | 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | -0.010354 | | 2 4 6 1 | 6 1 1 1 | 61 1 | (-) 61 | -0.005006 | | 3 4 7 1 | 6 1 1 1 | 68 1 | (-) 68 | -0.005006 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.015549 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.015043 | | 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | 0.010577 | | 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | 0.010183 | | 5 3 1 2 | 7 5 1 1 | 7 11 | (+) 697 | 0.004968 | | 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | 0.005884 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.015548 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.015042 | | 1 3 5 2 | 5 3 1 1 | 47 9 | (-) 599 | -0.004710 | | 1 3 5 2 | 12 3 1 1 | 54 9 | (-) 606 | -0.004711 | | 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | 0.010577 | | 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | 0.010183 | | 3 3 7 2 | 7 4 1 1 | 69 10 | (+) 690 | 0.004968 | | 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | 0.005884 | | 5 2 1 3 | 11 3 2 1 | 25 16 | (+) 1060 | 0.005369 | | 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | -0.013464 | | 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | -0.010507 | | 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | -0.013463 | | 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | -0.010506 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014625 | | 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005213 | | 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | -0.011034 | | 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | -0.013477 | | 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | -0.011034 | | 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | -0.013477 | | 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.020411 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.016138 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.016520 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.005806 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.005417 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.006510 | | 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.014467 | | 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004948 | | 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005426 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012465 | | 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.014467 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011516 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012465 | | 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.016518 | | 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.020411 | | 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005427 | | 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.006073 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.005417 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006510 | | 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.006073 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.005577 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.005806 | | 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005815 | | 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | -0.005225 | | 1 3 6 1 | 5 1 1 1 | 43 1 | (-) 2596 | 0.005021 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.006009 | | 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.006809 | | 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | 0.005225 | | 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005815 | | 4 2 6 1 | 2 1 1 1 | 40 1 | (-) 5509 | 0.005021 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.006009 | | 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.006809 | | 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009811 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | 0.006520 | | 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | 0.006520 | | 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | -0.005877 | | 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | 0.006805 | | 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | -0.008238 | | 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | 0.010792 | | 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | -0.005877 | | 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | 0.006805 | | 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | -0.008238 | | 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | 0.010792 | | 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | 0.019830 | | 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.005665 | | 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | 0.017611 | | 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.007012 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014625 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012758 | | 4 1 5 1 | 1 13 1 2 | 21 26 | (+) 9331 | -0.005369 | | 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | 0.019829 | | 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.005664 | | 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.014091 | | 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | 0.017612 | | 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.007013 | | 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005214 | | 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.014091 | | 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012758 | | 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009811 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.005577 | | 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004948 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011516 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.004688 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -198.4601868764981418 Iter. 1: Coupled cluster CCSD energy : -198.4605975316191291 Iter. 2: Coupled cluster CCSD energy : -198.4646777109494451 Iter. 3: Coupled cluster CCSD energy : -198.4648767348341778 Iter. 4: Coupled cluster CCSD energy : -198.4648756431099628 Iter. 5: Coupled cluster CCSD energy : -198.4648875889430144 Iter. 6: Coupled cluster CCSD energy : -198.4648873073506365 Iter. 7: Coupled cluster CCSD energy : -198.4648872122452588 Iter. 8: Coupled cluster CCSD energy : -198.4648871843181155 Iter. 9: Coupled cluster CCSD energy : -198.4648871771697145 CCSD energy converged to within 0.10D-07 is -198.464887177170 Final 2-norm of the CC vector function: 1.92135060D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.9837607432 Total RSTAR energy: -198.4601868765 Total CCSD energy: -198.4648871772 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9585502817 26.0834799988 2 1.0670915151 29.0370372033 3 1.2558086032 34.1722903957 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.506336895508724 @@ 1 2 -197.397795662116550 @@ 1 3 -197.209078573974693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6507 % Double Excitation Contribution : 2.3493 % ||T1||/||T2|| : 6.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.695505 | | 7 7 | 1 1 | 62 | | 0.695505 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.032217 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.032217 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.046103 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.046103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1376 % Double Excitation Contribution : 2.8624 % ||T1||/||T2|| : 5.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.660815 | | 7 7 | 1 1 | 62 | | 0.660815 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.043982 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.062336 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7186 % Double Excitation Contribution : 3.2814 % ||T1||/||T2|| : 5.4291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.945691 | | 1 1 | 2 2 | 15 | | -0.200006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.040306 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.045653 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.045653 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.038631 | | 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.037681 | | 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.037681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196691 Printed all double excitations greater than 0.036229 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8944429458 24.3390306525 2 0.9318468912 25.3568437825 3 1.1826534288 32.1816368396 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.570444231352695 @@ 1 2 -197.533040285925296 @@ 1 3 -197.282233748322426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3962 % Double Excitation Contribution (+/-): 0.2865 % / 0.3174 % ||T1||/||T2|| : 12.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.682178 | | 7 7 | 1 1 | 62 | | 0.682178 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2507 % Double Excitation Contribution (+/-): 0.1828 % / 0.5665 % ||T1||/||T2|| : 11.5092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.697585 | | 7 7 | 1 1 | 62 | | -0.697585 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.2548 % / 0.6953 % ||T1||/||T2|| : 10.2105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.943802 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.023203 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.023203 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.022549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019494 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6112033848 16.6316901348 2 1.1524006150 31.3584158984 3 1.2869462240 35.0195881586 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.853683792349187 @@ 2 2 -197.312486562175224 @@ 2 3 -197.177940953178194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9277 % Double Excitation Contribution : 3.0723 % ||T1||/||T2|| : 5.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.979869 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039182 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051738 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.071304 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.037511 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5491 % Double Excitation Contribution : 2.4509 % ||T1||/||T2|| : 6.3088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.890431 | | 5 6 | 3 1 | 40 | | 0.382735 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.016163 | | 5 1 6 1 | 9 11 1 1 | 46 11 | 586 | 0.014021 | | 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.007158 | | 5 1 6 1 | 13 8 1 2 | 50 21 | 1130 | -0.013407 | | 4 3 3 3 | 3 6 1 1 | 30 39 | 2082 | -0.006779 | | 5 3 6 3 | 5 2 1 1 | 42 35 | 1878 | 0.013407 | | 5 3 6 3 | 6 6 1 1 | 43 39 | 2095 | 0.006566 | | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | 0.010948 | | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | 0.011388 | | 2 5 1 5 | 7 10 1 1 | 7 50 | 2653 | 0.008902 | | 2 5 1 5 | 3 10 2 1 | 10 50 | 2656 | 0.007349 | | 2 5 1 5 | 7 11 1 1 | 7 51 | 2707 | 0.027251 | | 2 5 1 5 | 1 11 2 1 | 8 51 | 2708 | 0.010689 | | 2 5 1 5 | 7 11 2 1 | 14 51 | 2714 | 0.021851 | | 2 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.013879 | | 2 5 1 5 | 7 13 1 1 | 7 53 | 2815 | 0.009507 | | 2 5 1 5 | 2 13 2 1 | 9 53 | 2817 | 0.006446 | | 2 5 1 5 | 7 13 2 1 | 14 53 | 2822 | 0.010041 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.008346 | | 1 5 2 5 | 6 8 1 1 | 20 48 | 2558 | -0.008784 | | 1 5 2 5 | 5 9 1 1 | 19 49 | 2611 | -0.017383 | | 1 5 2 5 | 12 9 1 1 | 26 49 | 2618 | -0.007879 | | 1 5 2 5 | 6 10 1 1 | 20 50 | 2666 | 0.009625 | | 1 5 2 5 | 7 10 1 1 | 21 50 | 2667 | 0.010859 | | 1 5 2 5 | 1 11 1 1 | 15 51 | 2715 | 0.006565 | | 1 5 2 5 | 2 13 1 1 | 16 53 | 2824 | 0.006270 | | 1 5 2 5 | 7 13 1 1 | 21 53 | 2829 | 0.007363 | | 1 5 2 5 | 7 14 1 1 | 21 54 | 2883 | 0.006698 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.028267 | | 6 5 5 5 | 4 8 1 1 | 34 48 | 2572 | 0.007297 | | 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.010433 | | 6 5 5 5 | 4 9 1 1 | 34 49 | 2626 | -0.011588 | | 6 5 5 5 | 5 9 1 1 | 35 49 | 2627 | -0.014923 | | 6 5 5 5 | 6 9 1 1 | 36 49 | 2628 | -0.006770 | | 6 5 5 5 | 3 10 1 1 | 33 50 | 2679 | 0.013572 | | 6 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.013393 | | 6 5 5 5 | 6 13 1 1 | 36 53 | 2844 | 0.007258 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.007333 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.018545 | | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.025022 | | 5 5 6 5 | 3 10 1 1 | 40 50 | 2686 | 0.017719 | | 5 5 6 5 | 10 10 1 1 | 47 50 | 2693 | 0.007975 | | 5 5 6 5 | 11 10 1 1 | 48 50 | 2694 | -0.017025 | | 5 5 6 5 | 12 12 1 1 | 49 52 | 2803 | 0.010143 | | 5 5 6 5 | 5 13 1 1 | 42 53 | 2850 | 0.012509 | | 5 5 6 5 | 12 14 1 1 | 49 54 | 2911 | 0.008505 | | 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.012463 | | 8 5 7 5 | 1 12 1 1 | 52 52 | 2806 | -0.008250 | | 2 6 1 6 | 3 3 2 1 | 10 57 | 3034 | 0.007551 | | 8 7 7 7 | 3 4 1 1 | 54 65 | 3510 | 0.013879 | | 6 3 7 1 | 3 3 1 2 | 33 10 | 4038 | -0.007183 | | 4 7 1 5 | 2 5 1 1 | 2 35 | 4932 | 0.008524 | | 3 7 2 5 | 6 1 1 1 | 12 31 | 4794 | 0.006770 | | 7 7 6 5 | 2 5 1 1 | 25 35 | 4955 | 0.010365 | | 7 7 6 5 | 3 5 1 1 | 26 35 | 4956 | -0.007084 | | 7 7 6 5 | 4 5 1 1 | 27 35 | 4957 | 0.008438 | | 6 5 1 1 | 3 6 2 2 | 10 20 | 6706 | -0.009312 | | 6 5 1 1 | 4 6 2 2 | 11 20 | 6707 | -0.011798 | | 6 5 1 1 | 5 6 2 2 | 12 20 | 6708 | -0.019832 | | 6 5 1 1 | 2 7 1 2 | 2 21 | 6752 | 0.007646 | | 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.022422 | | 6 5 1 1 | 5 7 2 2 | 12 21 | 6762 | 0.020207 | | 6 5 1 1 | 6 7 2 2 | 13 21 | 6763 | -0.009894 | | 6 5 1 1 | 6 8 1 2 | 6 22 | 6810 | -0.008593 | | 6 5 1 1 | 6 8 2 2 | 13 22 | 6817 | -0.007161 | | 5 5 2 1 | 1 6 1 2 | 15 20 | 6711 | -0.007143 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.020429 | | 5 5 2 1 | 12 6 1 2 | 26 20 | 6722 | 0.014769 | | 5 5 2 1 | 14 6 1 2 | 28 20 | 6724 | 0.009555 | | 5 5 2 1 | 1 7 1 2 | 15 21 | 6765 | -0.006423 | | 5 5 2 1 | 4 7 1 2 | 18 21 | 6768 | -0.016999 | | 5 5 2 1 | 5 7 1 2 | 19 21 | 6769 | 0.016061 | | 5 5 2 1 | 6 7 1 2 | 20 21 | 6770 | -0.008526 | | 5 5 2 1 | 12 7 1 2 | 26 21 | 6776 | -0.011926 | | 5 5 2 1 | 13 7 1 2 | 27 21 | 6777 | -0.012246 | | 5 5 2 1 | 13 8 1 2 | 27 22 | 6831 | 0.012203 | | 2 5 5 1 | 7 6 1 2 | 38 20 | 6734 | -0.022221 | | 2 5 5 1 | 2 8 1 2 | 33 22 | 6837 | -0.008235 | | 2 5 5 1 | 3 8 1 2 | 34 22 | 6838 | 0.008076 | | 1 5 6 1 | 1 6 1 2 | 39 20 | 6735 | -0.007114 | | 1 5 6 1 | 7 6 1 2 | 45 20 | 6741 | -0.015876 | | 1 5 6 1 | 2 7 1 2 | 40 21 | 6790 | 0.007564 | | 4 5 7 1 | 1 6 1 2 | 52 20 | 6748 | -0.017265 | | 4 5 7 1 | 2 7 1 2 | 53 21 | 6803 | -0.012259 | | 6 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.010569 | | 6 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.007335 | | 5 1 2 5 | 8 10 1 1 | 22 52 | 8446 | -0.009489 | | 5 1 2 5 | 10 12 1 1 | 24 54 | 8556 | 0.010325 | | 8 1 3 5 | 3 12 1 1 | 31 54 | 8563 | 0.009855 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.026378 | | 2 1 5 5 | 2 8 1 1 | 33 50 | 8349 | 0.018479 | | 2 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.011034 | | 2 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.006600 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | 0.009939 | | 1 1 6 5 | 9 7 1 1 | 47 49 | 8309 | 0.011675 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.012362 | | 1 1 6 5 | 2 8 1 1 | 40 50 | 8356 | 0.015426 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.007289 | | 6 2 1 6 | 6 1 2 1 | 13 56 | 8653 | -0.013926 | | 6 2 1 6 | 7 1 2 1 | 14 56 | 8654 | -0.009433 | | 6 2 1 6 | 7 2 1 1 | 7 57 | 8701 | -0.006829 | | 1 2 6 6 | 2 1 1 1 | 40 56 | 8680 | 0.006786 | | 1 2 6 6 | 5 3 1 1 | 43 58 | 8791 | 0.006483 | | 4 2 7 6 | 3 1 1 1 | 54 56 | 8694 | -0.006371 | | 5 3 2 7 | 11 4 1 1 | 25 66 | 9205 | 0.009489 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.014391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.006262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4741 % Double Excitation Contribution : 3.5259 % ||T1||/||T2|| : 5.2309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.237944 | | 2 1 | 1 2 | 8 | | 0.944856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.053767 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.046393 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.041353 | | 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.046366 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.043970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037555 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5860179724 15.9463602008 2 1.0916003868 29.7039575300 3 1.2554516385 34.1625768936 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.878869204775583 @@ 2 2 -197.373286790332543 @@ 2 3 -197.209435538620596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0656 % Double Excitation Contribution (+/-): 0.2530 % / 0.6813 % ||T1||/||T2|| : 10.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.984833 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.033876 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.023543 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2768 % Double Excitation Contribution (+/-): 0.1712 % / 0.5520 % ||T1||/||T2|| : 11.7161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.874518 | | 5 6 | 3 1 | 40 | | 0.415263 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006098 | | 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.004696 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.006435 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003428 | | 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.006731 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004262 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005306 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004270 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006517 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004270 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006517 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004184 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.007071 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.004622 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.006893 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.004366 | | 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.003711 | | 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004684 | | 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003637 | | 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003546 | | 2 5 1 5 | 3 10 2 1 | 10 50 | (-) 2656 | -0.003402 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.007689 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.011247 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | -0.003480 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.006718 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004730 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005048 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004478 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005087 | | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.004948 | | 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.007290 | | 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.007561 | | 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.004715 | | 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009067 | | 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003466 | | 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004354 | | 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005403 | | 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004414 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.003968 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003772 | | 1 5 2 5 | 8 13 1 1 | 22 53 | (-) 2830 | 0.003465 | | 1 5 2 5 | 9 13 1 1 | 23 53 | (+) 2831 | 0.003430 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.006320 | | 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.004626 | | 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004761 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009030 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008157 | | 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.003769 | | 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003841 | | 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004811 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.003888 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.004488 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.006865 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.011518 | | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.012294 | | 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003693 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006350 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009019 | | 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004371 | | 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003645 | | 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005243 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005647 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006363 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005403 | | 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004174 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003480 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.006718 | | 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007216 | | 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004110 | | 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003645 | | 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.004691 | | 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.004996 | | 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004094 | | 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.007748 | | 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004684 | | 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008234 | | 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003781 | | 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.012717 | | 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009448 | | 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005671 | | 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004629 | | 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.005856 | | 5 5 2 1 | 1 6 1 2 | 15 20 | (-) 6711 | 0.003474 | | 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.008860 | | 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.006615 | | 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004627 | | 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.008600 | | 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007473 | | 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004201 | | 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003672 | | 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.010170 | | 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004233 | | 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.009884 | | 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004445 | | 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004376 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.005812 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.007872 | | 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.005687 | | 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004045 | | 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.008815 | | 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005442 | | 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004598 | | 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007136 | | 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005228 | | 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004889 | | 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004061 | | 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004455 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004543 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004771 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.005096 | | 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.003920 | | 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003482 | | 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003649 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.010327 | | 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.007781 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.008127 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.004925 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.006613 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.003667 | | 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.003505 | | 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003657 | | 6 2 1 6 | 7 2 1 1 | 7 57 | (-) 8701 | 0.003425 | | 4 2 7 6 | 3 1 1 1 | 54 56 | (-) 8694 | 0.003576 | | 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004061 | | 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.004881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.003402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8801 % Double Excitation Contribution (+/-): 0.2653 % / 0.8546 % ||T1||/||T2|| : 9.3964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.562531 | | 2 1 | 1 2 | 8 | | 0.761106 | | 5 6 | 3 1 | 40 | | 0.235242 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.023432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021165 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6112033848 16.6316901348 2 1.1524006150 31.3584158984 3 1.2869462240 35.0195881586 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.853683792349159 @@ 3 2 -197.312486562175224 @@ 3 3 -197.177940953178165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9277 % Double Excitation Contribution : 3.0723 % ||T1||/||T2|| : 5.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.979869 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051738 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056062 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.071304 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.037511 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5491 % Double Excitation Contribution : 2.4509 % ||T1||/||T2|| : 6.3088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.890431 | | 5 7 | 3 1 | 43 | | 0.382735 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 6 1 2 | 22 19 | 994 | 0.013407 | | 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.007158 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.016163 | | 8 1 6 1 | 1 12 1 2 | 38 25 | 1334 | 0.013407 | | 5 1 7 1 | 6 11 1 1 | 46 11 | 586 | 0.014021 | | 1 3 3 3 | 13 6 1 1 | 30 39 | 2082 | -0.006779 | | 5 3 7 3 | 10 6 1 1 | 50 39 | 2102 | 0.006566 | | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.008346 | | 3 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.008784 | | 3 5 1 5 | 7 13 1 1 | 7 53 | 2815 | -0.007879 | | 3 5 1 5 | 7 13 2 1 | 14 53 | 2822 | -0.017383 | | 3 5 1 5 | 1 14 2 1 | 8 54 | 2870 | 0.009625 | | 3 5 1 5 | 2 14 2 1 | 9 54 | 2871 | 0.010859 | | 1 5 3 5 | 3 8 1 1 | 20 48 | 2558 | 0.013879 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.018545 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.028267 | | 1 5 3 5 | 12 12 1 1 | 29 52 | 2783 | 0.007297 | | 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.010433 | | 1 5 3 5 | 5 13 1 1 | 22 53 | 2830 | -0.011588 | | 1 5 3 5 | 6 13 1 1 | 23 53 | 2831 | -0.014923 | | 1 5 3 5 | 7 13 1 1 | 24 53 | 2832 | 0.006770 | | 1 5 3 5 | 4 14 1 1 | 21 54 | 2883 | 0.017719 | | 1 5 3 5 | 11 14 1 1 | 28 54 | 2890 | 0.013572 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.007333 | | 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.012463 | | 7 5 5 5 | 5 14 1 1 | 35 54 | 2897 | 0.007975 | | 7 5 5 5 | 6 14 1 1 | 36 54 | 2898 | -0.017025 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | 0.011388 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | 0.010948 | | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.025022 | | 5 5 7 5 | 9 13 1 1 | 49 53 | 2857 | 0.008902 | | 5 5 7 5 | 12 13 1 1 | 52 53 | 2860 | 0.007349 | | 5 5 7 5 | 9 14 1 1 | 49 54 | 2911 | 0.021851 | | 5 5 7 5 | 10 14 1 1 | 50 54 | 2912 | 0.006565 | | 3 6 1 6 | 2 1 1 1 | 2 55 | 2918 | 0.027251 | | 3 6 1 6 | 3 1 1 1 | 3 55 | 2919 | 0.010689 | | 3 6 1 6 | 2 3 1 1 | 2 57 | 3026 | 0.009507 | | 3 6 1 6 | 4 3 1 1 | 4 57 | 3028 | 0.006446 | | 3 6 1 6 | 2 3 2 1 | 9 57 | 3033 | 0.007363 | | 4 6 2 6 | 2 4 1 1 | 16 58 | 3094 | 0.006698 | | 1 6 3 6 | 6 3 1 1 | 23 57 | 3047 | 0.012509 | | 1 6 3 6 | 13 3 1 1 | 30 57 | 3054 | 0.013393 | | 7 6 5 6 | 7 2 1 1 | 37 56 | 3007 | 0.010143 | | 7 6 5 6 | 1 3 1 1 | 31 57 | 3055 | 0.007258 | | 8 6 6 6 | 3 2 1 1 | 40 56 | 3010 | -0.008250 | | 5 6 7 6 | 10 1 1 1 | 50 55 | 2966 | 0.013879 | | 5 6 7 6 | 9 2 1 1 | 49 56 | 3019 | 0.010041 | | 5 6 7 6 | 11 2 1 1 | 51 56 | 3021 | 0.006270 | | 5 6 7 6 | 4 4 1 1 | 44 58 | 3122 | 0.008505 | | 5 6 7 6 | 12 6 1 1 | 52 60 | 3238 | 0.007551 | | 4 1 1 2 | 1 7 1 1 | 1 21 | 4413 | -0.007183 | | 3 6 2 5 | 3 1 1 1 | 9 31 | 4791 | 0.006770 | | 3 5 2 6 | 1 8 1 1 | 7 45 | 5307 | 0.008524 | | 7 5 6 6 | 7 8 1 1 | 30 45 | 5330 | 0.010365 | | 6 5 7 6 | 1 8 1 1 | 31 45 | 5331 | -0.007084 | | 6 5 7 6 | 2 8 1 1 | 32 45 | 5332 | 0.008438 | | 7 5 1 1 | 1 10 1 2 | 1 24 | 6913 | -0.009312 | | 7 5 1 1 | 2 10 1 2 | 2 24 | 6914 | -0.011798 | | 7 5 1 1 | 3 10 1 2 | 3 24 | 6915 | -0.019832 | | 7 5 1 1 | 6 10 1 2 | 6 24 | 6918 | -0.007143 | | 7 5 1 1 | 2 11 1 2 | 2 25 | 6968 | -0.016999 | | 7 5 1 1 | 3 11 1 2 | 3 25 | 6969 | 0.016061 | | 7 5 1 1 | 4 11 1 2 | 4 25 | 6970 | -0.008526 | | 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.022422 | | 7 5 1 1 | 3 11 2 2 | 10 25 | 6976 | 0.020207 | | 7 5 1 1 | 4 11 2 2 | 11 25 | 6977 | -0.009894 | | 7 5 1 1 | 6 11 2 2 | 13 25 | 6979 | -0.006423 | | 7 5 1 1 | 4 12 1 2 | 4 26 | 7024 | -0.007161 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.020429 | | 8 5 2 1 | 3 10 1 2 | 17 24 | 6929 | 0.014769 | | 8 5 2 1 | 3 11 1 2 | 17 25 | 6983 | -0.011926 | | 8 5 2 1 | 3 12 1 2 | 17 26 | 7037 | -0.008235 | | 5 5 3 1 | 2 10 1 2 | 19 24 | 6931 | 0.009555 | | 5 5 3 1 | 12 10 1 2 | 29 24 | 6941 | -0.015876 | | 5 5 3 1 | 1 11 1 2 | 18 25 | 6984 | -0.012246 | | 5 5 3 1 | 14 11 1 2 | 31 25 | 6997 | 0.007564 | | 5 5 3 1 | 1 12 1 2 | 18 26 | 7038 | 0.008076 | | 5 5 3 1 | 8 12 1 2 | 25 26 | 7045 | 0.012203 | | 3 5 5 1 | 5 10 1 2 | 36 24 | 6948 | -0.022221 | | 3 5 5 1 | 6 10 1 2 | 37 24 | 6949 | -0.007114 | | 1 5 7 1 | 2 10 1 2 | 43 24 | 6955 | -0.017265 | | 1 5 7 1 | 6 10 1 2 | 47 24 | 6959 | 0.007646 | | 1 5 7 1 | 3 11 1 2 | 44 25 | 7010 | -0.008593 | | 1 5 7 1 | 10 11 1 2 | 51 25 | 7017 | -0.012259 | | 7 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.010569 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.012362 | | 5 1 3 5 | 7 12 1 1 | 24 54 | 8556 | 0.015426 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.026378 | | 5 1 3 5 | 14 12 1 1 | 31 54 | 8563 | 0.018479 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.009939 | | 3 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.011675 | | 1 1 7 5 | 5 7 1 1 | 46 49 | 8308 | 0.009489 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.007289 | | 7 2 1 6 | 6 1 2 1 | 13 56 | 8653 | 0.009489 | | 7 2 1 6 | 1 3 1 1 | 1 58 | 8749 | -0.007335 | | 7 2 1 6 | 4 5 1 1 | 4 60 | 8860 | -0.013926 | | 7 2 1 6 | 5 5 1 1 | 5 60 | 8861 | -0.009433 | | 8 2 2 6 | 1 3 1 1 | 15 58 | 8763 | 0.009855 | | 5 2 3 6 | 11 2 1 1 | 28 57 | 8722 | 0.011034 | | 5 2 3 6 | 12 2 1 1 | 29 57 | 8723 | 0.006600 | | 5 2 3 6 | 5 3 1 1 | 22 58 | 8770 | 0.010325 | | 5 2 3 6 | 14 5 1 1 | 31 60 | 8887 | 0.006786 | | 3 2 5 6 | 3 7 1 1 | 34 62 | 8998 | 0.006483 | | 1 2 7 6 | 4 5 1 1 | 45 60 | 8901 | -0.006829 | | 1 2 7 6 | 11 5 1 1 | 52 60 | 8908 | -0.006371 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.014391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.006262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4741 % Double Excitation Contribution : 3.5259 % ||T1||/||T2|| : 5.2309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.237944 | | 3 1 | 1 2 | 8 | | 0.944856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.053767 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.041353 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.046393 | | 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.046366 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.043970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037555 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5860179724 15.9463602008 2 1.0916003868 29.7039575300 3 1.2554516385 34.1625768936 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.878869204775555 @@ 3 2 -197.373286790332543 @@ 3 3 -197.209435538620568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0656 % Double Excitation Contribution (+/-): 0.2530 % / 0.6813 % ||T1||/||T2|| : 10.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.984833 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028054 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.033876 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.023543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2768 % Double Excitation Contribution (+/-): 0.1712 % / 0.5520 % ||T1||/||T2|| : 11.7161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.874518 | | 5 7 | 3 1 | 43 | | 0.415263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006098 | | 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.004696 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004270 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006517 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004262 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005306 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.006435 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003428 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004270 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006517 | | 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.006731 | | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.004948 | | 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007290 | | 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.007561 | | 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003466 | | 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.004715 | | 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004354 | | 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005403 | | 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004414 | | 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009067 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003480 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.006718 | | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.011518 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.006320 | | 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.004626 | | 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004761 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006350 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009019 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009030 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008157 | | 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.003769 | | 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003841 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.003888 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.004488 | | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005403 | | 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004371 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.004622 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.006893 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004184 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.007071 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.004366 | | 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.003711 | | 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004684 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.012294 | | 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003693 | | 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003637 | | 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003546 | | 5 5 7 5 | 12 13 1 1 | 52 53 | (-) 2860 | -0.003402 | | 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.011247 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004730 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005048 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.003968 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003772 | | 3 6 1 6 | 3 3 2 1 | 10 57 | (-) 3034 | 0.003465 | | 3 6 1 6 | 4 3 2 1 | 11 57 | (+) 3035 | 0.003430 | | 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006363 | | 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004811 | | 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003645 | | 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005243 | | 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004174 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | 0.003480 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.006718 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004478 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005087 | | 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.004691 | | 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007216 | | 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004110 | | 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003645 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.006865 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.004996 | | 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004094 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.007689 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.007748 | | 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005647 | | 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004684 | | 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008234 | | 7 5 1 1 | 6 10 1 2 | 6 24 | (-) 6918 | 0.003474 | | 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.008600 | | 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007473 | | 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004201 | | 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.012717 | | 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009448 | | 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005671 | | 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.005856 | | 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.008860 | | 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.006615 | | 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003672 | | 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004445 | | 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004627 | | 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.007872 | | 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.005687 | | 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004376 | | 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.010170 | | 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004233 | | 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.009884 | | 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004045 | | 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.008815 | | 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003781 | | 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004629 | | 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005442 | | 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004598 | | 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004889 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.008127 | | 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.006613 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.005096 | | 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.003920 | | 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003482 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.010327 | | 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.007781 | | 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.003667 | | 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004061 | | 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007136 | | 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005228 | | 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004061 | | 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | 0.003505 | | 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004771 | | 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003649 | | 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004455 | | 1 2 7 6 | 4 5 1 1 | 45 60 | (-) 8901 | 0.003425 | | 1 2 7 6 | 11 5 1 1 | 52 60 | (-) 8908 | 0.003576 | | 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.005812 | | 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.004881 | | 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.004925 | | 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004543 | | 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.003402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8801 % Double Excitation Contribution (+/-): 0.2653 % / 0.8546 % ||T1||/||T2|| : 9.3964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.562531 | | 3 1 | 1 2 | 8 | | 0.761106 | | 5 7 | 3 1 | 43 | | 0.235242 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.023432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021165 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9547308612 25.9795482812 2 0.9585499451 26.0834708403 3 1.3721330033 37.3376383400 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.510156315970136 @@ 4 2 -197.506337232079630 @@ 4 3 -197.092754173868485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4239 % Double Excitation Contribution : 2.5761 % ||T1||/||T2|| : 6.1496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.693772 | | 7 6 | 1 1 | 24 | | -0.693773 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040729 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040729 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040729 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1501 % Double Excitation Contribution : 2.8499 % ||T1||/||T2|| : 5.8386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.693720 | | 7 6 | 1 1 | 24 | | 0.693720 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.049050 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042932 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.042932 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9490 % Double Excitation Contribution : 6.0510 % ||T1||/||T2|| : 3.9403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.682665 | | 3 2 | 1 1 | 7 | | 0.682665 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.079879 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.067712 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.067712 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.079879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193855 Printed all double excitations greater than 0.049198 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9318500562 25.3569299058 2 0.9551223060 25.9902000356 3 1.3612450064 37.0413608730 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.533037120953111 @@ 4 2 -197.509764871187286 @@ 4 3 -197.103642170769717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2508 % Double Excitation Contribution (+/-): 0.1827 % / 0.5665 % ||T1||/||T2|| : 11.5096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.697584 | | 7 6 | 1 1 | 24 | | 0.697585 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019169 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1491 % Double Excitation Contribution (+/-): 0.1909 % / 0.6600 % ||T1||/||T2|| : 10.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.700011 | | 7 6 | 1 1 | 24 | | -0.700011 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023354 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.3123 % / 1.1957 % ||T1||/||T2|| : 8.0815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.695765 | | 3 2 | 1 1 | 7 | | 0.695766 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.033833 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.033833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7099685202 19.3192261800 2 0.7533018674 20.4983865395 3 1.1666989042 31.7474921402 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.754918656976400 @@ 5 2 -197.711585309784226 @@ 5 3 -197.298188272945083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2880 % Double Excitation Contribution : 2.7120 % ||T1||/||T2|| : 5.9894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.696295 | | 3 7 | 1 1 | 63 | | 0.696295 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046709 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.048941 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046709 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.048941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197269 Printed all double excitations greater than 0.032937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0832 % Double Excitation Contribution : 2.9168 % ||T1||/||T2|| : 5.7693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.694254 | | 3 7 | 1 1 | 63 | | 0.694254 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046280 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.047398 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046280 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.047398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197062 Printed all double excitations greater than 0.034157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5318 % Double Excitation Contribution : 3.4682 % ||T1||/||T2|| : 5.2757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.966759 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.051034 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.044868 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.052102 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.052102 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.047862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196501 Printed all double excitations greater than 0.037246 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6629751592 18.0404717775 2 0.6929208631 18.8553358318 3 1.1321332380 30.8069125172 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.801912018013098 @@ 5 2 -197.771966314110273 @@ 5 3 -197.332753939127088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2969 % Double Excitation Contribution (+/-): 0.2226 % / 0.4805 % ||T1||/||T2|| : 11.8836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.698113 | | 3 7 | 1 1 | 63 | | 0.698113 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020344 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2064 % Double Excitation Contribution (+/-): 0.1973 % / 0.5963 % ||T1||/||T2|| : 11.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.702252 | | 3 7 | 1 1 | 63 | | -0.702252 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020724 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9876 % Double Excitation Contribution (+/-): 0.3021 % / 0.7103 % ||T1||/||T2|| : 9.8882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.964675 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.020219 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.022536 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.026369 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.022536 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.026369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020124 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6387527060 17.3813452986 2 0.7929800248 21.5780841263 3 1.2804550087 34.8429532043 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.826134471151363 @@ 6 2 -197.671907152347273 @@ 6 3 -197.184432168507698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1529 % Double Excitation Contribution : 2.8471 % ||T1||/||T2|| : 5.8415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.974878 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.037081 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.039712 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064726 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.033747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8886 % Double Excitation Contribution : 3.1114 % ||T1||/||T2|| : 5.5803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.970967 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.071750 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.053972 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037215 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.039011 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.036329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2432 % Double Excitation Contribution : 5.7568 % ||T1||/||T2|| : 4.0461 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 | 15 | | 0.960895 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.064888 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.104490 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.050287 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.071573 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.057189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194158 Printed all double excitations greater than 0.047987 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6196510506 16.8615628152 2 0.7829174186 21.3042666832 3 1.2635226661 34.3822007247 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.845236126526260 @@ 6 2 -197.681969758534166 @@ 6 3 -197.201364511088002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.2263 % / 0.6133 % ||T1||/||T2|| : 10.8674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.989189 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.020914 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028752 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.2283 % / 0.6895 % ||T1||/||T2|| : 10.3902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.986860 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.032304 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.021485 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.027848 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.020091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1888 % Double Excitation Contribution (+/-): 0.4210 % / 1.3903 % ||T1||/||T2|| : 7.3628 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 | 15 | | 0.970810 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.033752 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.050529 | | 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.035891 | | 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | 0.028681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026916 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6387527060 17.3813452986 2 0.7929800248 21.5780841263 3 1.2804550087 34.8429532043 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.826134471151363 @@ 7 2 -197.671907152347245 @@ 7 3 -197.184432168507698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1529 % Double Excitation Contribution : 2.8471 % ||T1||/||T2|| : 5.8415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.974878 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.037081 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.039712 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046689 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.033747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8886 % Double Excitation Contribution : 3.1114 % ||T1||/||T2|| : 5.5803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.970967 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037215 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.039011 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.036329 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.053972 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.071750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2432 % Double Excitation Contribution : 5.7568 % ||T1||/||T2|| : 4.0461 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 | 18 | | 0.960895 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.104490 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.064888 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.050287 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.057189 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.071573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194158 Printed all double excitations greater than 0.047987 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6196510506 16.8615628152 2 0.7829174186 21.3042666832 3 1.2635226661 34.3822007247 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.845236126526231 @@ 7 2 -197.681969758534137 @@ 7 3 -197.201364511088002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.2263 % / 0.6133 % ||T1||/||T2|| : 10.8674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.989189 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.020914 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024140 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.2283 % / 0.6895 % ||T1||/||T2|| : 10.3902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.986860 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.021485 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.020091 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.027848 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.032304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1888 % Double Excitation Contribution (+/-): 0.4210 % / 1.3903 % ||T1||/||T2|| : 7.3628 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 | 18 | | 0.970810 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.050529 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.033752 | | 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | 0.028681 | | 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.035891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026916 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7099682726 19.3192194426 2 0.7132777277 19.4092742970 3 1.5770718401 42.9143077675 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.754918904570815 @@ 8 2 -197.751609449463956 @@ 8 3 -196.887815337076148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2880 % Double Excitation Contribution : 2.7120 % ||T1||/||T2|| : 5.9894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.696294 | | 3 6 | 1 1 | 24 | | 0.696295 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.043800 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.036433 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.036433 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.043800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197269 Printed all double excitations greater than 0.032937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4089 % Double Excitation Contribution : 2.5911 % ||T1||/||T2|| : 6.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.696575 | | 3 6 | 1 1 | 24 | | -0.696578 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.043379 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.034751 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.034751 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.043379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0789 % Double Excitation Contribution : 99.9211 % ||T1||/||T2|| : 0.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.006597 | | 2 7 | 2 1 | 32 | | 0.010113 | | 3 6 | 1 1 | 24 | | 0.006597 | | 3 6 | 2 1 | 25 | | 0.010113 | | 6 3 | 1 1 | 14 | | -0.015098 | | 7 2 | 1 1 | 7 | | -0.015070 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.651854 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.651833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.005618 Printed all double excitations greater than 0.199921 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6929212200 18.8553455451 2 0.7151348021 19.4598078614 3 1.5700667309 42.7236890506 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.771965957152048 @@ 8 2 -197.749752375088036 @@ 8 3 -196.894820446240089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2064 % Double Excitation Contribution (+/-): 0.1973 % / 0.5963 % ||T1||/||T2|| : 11.1809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.702252 | | 3 6 | 1 1 | 24 | | 0.702252 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020693 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1416 % Double Excitation Contribution (+/-): 0.2141 % / 0.6443 % ||T1||/||T2|| : 10.7467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.702757 | | 3 6 | 1 1 | 24 | | -0.702757 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020864 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5734 % Double Excitation Contribution (+/-): 0.1422 % / 99.2845 % ||T1||/||T2|| : 0.0759 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 | 14 | | -0.052026 | | 7 2 | 1 1 | 7 | | -0.052053 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.670865 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.671124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.015144 Printed all double excitations greater than 0.199426 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -198.4648871771697145 Iter. 1: Coupled cluster CC3 energy : -198.4746642209910590 Iter. 2: Coupled cluster CC3 energy : -198.4744978548844188 Iter. 3: Coupled cluster CC3 energy : -198.4745929144489764 Iter. 4: Coupled cluster CC3 energy : -198.4746107352424929 Iter. 5: Coupled cluster CC3 energy : -198.4746085336273325 Iter. 6: Coupled cluster CC3 energy : -198.4746085681739203 Iter. 7: Coupled cluster CC3 energy : -198.4746086175136099 Iter. 8: Coupled cluster CC3 energy : -198.4746086091624306 CC3 energy converged to within 0.10D-07 is -198.474608609162 Final 2-norm of the CC vector function: 1.95500938D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.9837607432 Total RSTAR energy: -198.4648871772 Total CC3 energy: -198.4746086092 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.255809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9605224268 26.1371447967 2 1.0682023683 29.0672650574 3 1.2557819475 34.1715650587 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.514086182408334 @@ 1 2 -197.406406240875810 @@ 1 3 -197.218826661613974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2306 % Double Excitation Contribution : 2.7694 % ||T1||/||T2|| : 5.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.693954 | | 7 7 | 1 1 | 62 | | 0.693954 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034817 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034817 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052628 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4148 % Double Excitation Contribution : 3.5852 % ||T1||/||T2|| : 5.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.658884 | | 7 7 | 1 1 | 62 | | 0.658884 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.051794 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.075679 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4451 % Double Excitation Contribution : 4.5549 % ||T1||/||T2|| : 4.5776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.940815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.043890 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.056176 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.056176 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.054086 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.054086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042684 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= 1.255782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.960522 26.137144 2 1.068202 29.067263 3 1.255782 34.171564 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 -197.218826708287509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2306 % Double Excitation Contribution : 2.7694 % ||T1||/||T2|| : 5.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.693954 | | 7 7 | 1 1 | 62 | | 0.693954 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034817 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034817 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052628 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4148 % Double Excitation Contribution : 3.5852 % ||T1||/||T2|| : 5.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.658884 | | 7 7 | 1 1 | 62 | | 0.658884 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.051794 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.075679 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4451 % Double Excitation Contribution : 4.5549 % ||T1||/||T2|| : 4.5776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.940815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.043890 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.056176 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.056176 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.054086 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.054086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042684 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= 1.068202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.960331 26.131930 2 1.067912 29.059356 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= 1.067912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.960330 26.131918 2 1.067911 29.059337 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 -197.406697576369169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2501 % Double Excitation Contribution : 2.7499 % ||T1||/||T2|| : 5.9469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.694026 | | 7 7 | 1 1 | 62 | | 0.694026 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034681 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034681 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052285 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4519 % Double Excitation Contribution : 3.5481 % ||T1||/||T2|| : 5.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.659096 | | 7 7 | 1 1 | 62 | | 0.659096 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.051371 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.074895 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037673 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.960330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.960230 26.129200 Converged root to diff. 0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.514378153451815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2604 % Double Excitation Contribution : 2.7396 % ||T1||/||T2|| : 5.9583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.694063 | | 7 7 | 1 1 | 62 | | 0.694063 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034611 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034611 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052109 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033104 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.182653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8977854363 24.4299844440 2 0.9344077317 25.4265277968 3 1.1842306289 32.2245546353 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.576823172908604 @@ 1 2 -197.540200877432994 @@ 1 3 -197.290377980295517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2869 % Double Excitation Contribution (+/-): 0.3513 % / 0.3618 % ||T1||/||T2|| : 11.7998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.681911 | | 7 7 | 1 1 | 62 | | 0.681911 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1094 % Double Excitation Contribution (+/-): 0.2151 % / 0.6755 % ||T1||/||T2|| : 10.5494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.697032 | | 7 7 | 1 1 | 62 | | -0.697032 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8171 % Double Excitation Contribution (+/-): 0.3260 % / 0.8569 % ||T1||/||T2|| : 9.1400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.943592 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.027649 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.027649 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.024672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021752 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= 1.184231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897789 24.430076 2 0.934411 25.426621 3 1.184235 32.224665 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 -197.290373906183589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2869 % Double Excitation Contribution (+/-): 0.3513 % / 0.3618 % ||T1||/||T2|| : 11.7998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.681911 | | 7 7 | 1 1 | 62 | | 0.681911 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1094 % Double Excitation Contribution (+/-): 0.2151 % / 0.6755 % ||T1||/||T2|| : 10.5494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.697032 | | 7 7 | 1 1 | 62 | | -0.697032 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8171 % Double Excitation Contribution (+/-): 0.3260 % / 0.8569 % ||T1||/||T2|| : 9.1400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.943592 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.027649 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.027649 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.024672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021752 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= 0.934411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897461 24.421161 2 0.934123 25.418785 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= 0.934123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897461 24.421146 2 0.934123 25.418770 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 -197.540485963553294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2935 % Double Excitation Contribution (+/-): 0.3470 % / 0.3595 % ||T1||/||T2|| : 11.8548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.681937 | | 7 7 | 1 1 | 62 | | 0.681937 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1179 % Double Excitation Contribution (+/-): 0.2132 % / 0.6689 % ||T1||/||T2|| : 10.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.697067 | | 7 7 | 1 1 | 62 | | -0.697067 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.039884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018784 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.897461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897425 24.420167 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.577183966833246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2944 % Double Excitation Contribution (+/-): 0.3465 % / 0.3592 % ||T1||/||T2|| : 11.8624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.681939 | | 7 7 | 1 1 | 62 | | 0.681939 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016800 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.286946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6147615872 16.7285137463 2 1.1519616948 31.3464722711 3 1.2877959605 35.0427106660 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.859847021982745 @@ 2 2 -197.322646914409717 @@ 2 3 -197.186812648632952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0488 % Double Excitation Contribution : 3.9512 % ||T1||/||T2|| : 4.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.975270 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.045189 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.059273 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.086212 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.044033 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.070477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0570 % Double Excitation Contribution : 2.9430 % ||T1||/||T2|| : 5.7427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.887039 | | 5 6 | 3 1 | 40 | | 0.384552 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.037738 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.036482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2433 % Double Excitation Contribution : 4.7567 % ||T1||/||T2|| : 4.4747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.278877 | | 2 1 | 1 2 | 8 | | 0.927311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.054116 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.048633 | | 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.048976 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.073533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043620 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= 1.287796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614764 16.728585 2 1.151962 31.346470 3 1.287797 35.042740 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 -197.186811579785484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0488 % Double Excitation Contribution : 3.9512 % ||T1||/||T2|| : 4.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.975270 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.045189 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.059273 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.086212 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.044033 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.070477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0570 % Double Excitation Contribution : 2.9430 % ||T1||/||T2|| : 5.7427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.887039 | | 5 6 | 3 1 | 40 | | 0.384552 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.037738 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.036482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2433 % Double Excitation Contribution : 4.7567 % ||T1||/||T2|| : 4.4747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.278876 | | 2 1 | 1 2 | 8 | | 0.927312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.054116 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.048633 | | 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.048976 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.073533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043620 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= 1.151962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614446 16.719915 2 1.152006 31.347680 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.322602535564897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0881 % Double Excitation Contribution : 3.9119 % ||T1||/||T2|| : 4.9561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.975478 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.044932 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058972 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.085512 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.043762 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.069771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196049 Printed all double excitations greater than 0.039557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0755 % Double Excitation Contribution : 2.9245 % ||T1||/||T2|| : 5.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.887225 | | 5 6 | 3 1 | 40 | | 0.384328 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.037274 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.036044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034202 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613483 16.693716 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613481 16.693664 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 -197.861127737085752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2137 % Double Excitation Contribution : 3.7863 % ||T1||/||T2|| : 5.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.976141 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.044094 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057989 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.083275 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.042878 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.067532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038917 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.255452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5901366894 16.0584361930 2 1.0912920366 29.6955668945 3 1.2549139298 34.1479450936 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.884471919714088 @@ 2 2 -197.383316572514900 @@ 2 3 -197.219694679385498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.3314 % / 0.8799 % ||T1||/||T2|| : 9.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.983211 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.022035 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041267 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.030212 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.034998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1418 % Double Excitation Contribution (+/-): 0.2014 % / 0.6568 % ||T1||/||T2|| : 10.7483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.872538 | | 5 6 | 3 1 | 40 | | 0.418578 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006710 | | 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.005018 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.007639 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003713 | | 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007006 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004876 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005991 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004481 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006852 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004481 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006852 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004868 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.008499 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.005675 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.008332 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005259 | | 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.004087 | | 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004761 | | 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003799 | | 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003716 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.008778 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.012728 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007008 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004978 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005222 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004696 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005332 | | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.006183 | | 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.008070 | | 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.008344 | | 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005184 | | 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009562 | | 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003808 | | 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004823 | | 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005970 | | 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004674 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004109 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003943 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.008801 | | 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.005013 | | 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004871 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009776 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008794 | | 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.004025 | | 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003991 | | 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004918 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004879 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.005734 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.009937 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015881 | | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.013812 | | 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003850 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006947 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009862 | | 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004728 | | 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003772 | | 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005487 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005930 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006625 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005958 | | 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004258 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007008 | | 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007686 | | 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004396 | | 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003778 | | 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005216 | | 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.006753 | | 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004855 | | 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.008906 | | 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004889 | | 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008484 | | 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003848 | | 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.013933 | | 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009974 | | 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005844 | | 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004801 | | 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.006099 | | 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009495 | | 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.007115 | | 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004782 | | 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009401 | | 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007976 | | 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004321 | | 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003804 | | 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.011050 | | 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004496 | | 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010418 | | 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004728 | | 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004688 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006220 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008341 | | 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.006108 | | 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004453 | | 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009376 | | 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005709 | | 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 | | 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007960 | | 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005784 | | 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.006116 | | 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004366 | | 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004688 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004814 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.005024 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.007061 | | 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004381 | | 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003982 | | 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003883 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011800 | | 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.008853 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.011466 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005591 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.007451 | | 1 1 6 5 | 9 9 1 1 | 47 51 | (-) 8417 | 0.004508 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.004174 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.005384 | | 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003779 | | 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004366 | | 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.005387 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.004664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.003706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9249 % Double Excitation Contribution (+/-): 0.4515 % / 1.6236 % ||T1||/||T2|| : 6.8696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.618752 | | 2 1 | 1 2 | 8 | | 0.707239 | | 5 6 | 3 1 | 40 | | 0.239730 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.060963 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.037106 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.044584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028810 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= 1.254914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590134 16.058369 2 1.091292 29.695561 3 1.254913 34.147911 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 -197.219695925999559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.3314 % / 0.8799 % ||T1||/||T2|| : 9.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.983211 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.022035 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041267 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.030212 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.034998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1418 % Double Excitation Contribution (+/-): 0.2014 % / 0.6568 % ||T1||/||T2|| : 10.7483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.872538 | | 5 6 | 3 1 | 40 | | 0.418578 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006710 | | 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.005018 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.007639 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003713 | | 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007006 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004876 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005991 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004481 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006852 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004481 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006852 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004868 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.008499 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.005675 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.008332 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005259 | | 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.004087 | | 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004761 | | 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003799 | | 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003716 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.008778 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.012728 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007008 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004978 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005222 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004696 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005332 | | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.006183 | | 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.008070 | | 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.008344 | | 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005184 | | 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009562 | | 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003808 | | 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004823 | | 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005970 | | 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004674 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004109 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003943 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.008801 | | 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.005013 | | 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004871 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009776 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008794 | | 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.004025 | | 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003991 | | 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004918 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004879 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.005734 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.009937 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015881 | | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.013812 | | 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003850 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006947 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009862 | | 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004728 | | 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003772 | | 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005487 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005930 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006625 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005958 | | 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004258 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007008 | | 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007686 | | 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004396 | | 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003778 | | 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005216 | | 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.006753 | | 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004855 | | 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.008906 | | 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004889 | | 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008484 | | 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003848 | | 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.013933 | | 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009974 | | 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005844 | | 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004801 | | 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.006099 | | 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009495 | | 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.007115 | | 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004782 | | 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009401 | | 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007976 | | 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004321 | | 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003804 | | 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.011050 | | 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004496 | | 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010418 | | 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004728 | | 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004688 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006220 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008341 | | 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.006108 | | 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004453 | | 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009376 | | 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005709 | | 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 | | 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007960 | | 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005784 | | 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.006116 | | 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004366 | | 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004688 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004814 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.005024 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.007061 | | 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004381 | | 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003982 | | 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003883 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011800 | | 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.008853 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.011466 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005591 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.007451 | | 1 1 6 5 | 9 9 1 1 | 47 51 | (-) 8417 | 0.004508 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.004174 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.005384 | | 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003779 | | 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004366 | | 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.005387 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.004664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.003706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9249 % Double Excitation Contribution (+/-): 0.4515 % / 1.6236 % ||T1||/||T2|| : 6.8696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.618752 | | 2 1 | 1 2 | 8 | | 0.707239 | | 5 6 | 3 1 | 40 | | 0.239730 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.060963 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.037106 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.044584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028810 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= 1.091292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589744 16.047745 2 1.091340 29.696860 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 -197.383269044994591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8035 % Double Excitation Contribution (+/-): 0.3272 % / 0.8693 % ||T1||/||T2|| : 9.0873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.983304 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.021880 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.040866 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.029820 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.034606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1475 % Double Excitation Contribution (+/-): 0.2001 % / 0.6524 % ||T1||/||T2|| : 10.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.872671 | | 5 6 | 3 1 | 40 | | 0.418324 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006692 | | 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.005010 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.007589 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003699 | | 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007001 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004847 | | 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005961 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004477 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006846 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004477 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006846 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004840 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.008428 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.005620 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.008262 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005221 | | 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.004069 | | 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004761 | | 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003795 | | 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003712 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.008741 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.012678 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007003 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004972 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005217 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004691 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005326 | | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.006123 | | 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.008053 | | 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.008323 | | 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005158 | | 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009552 | | 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003786 | | 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004814 | | 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005956 | | 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004669 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004108 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003938 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.008630 | | 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.004997 | | 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004871 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009761 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008781 | | 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.004020 | | 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003990 | | 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004916 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004830 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.005671 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.009731 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015612 | | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.013753 | | 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003848 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006933 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009841 | | 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004720 | | 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003769 | | 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005481 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005925 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006621 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005931 | | 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004256 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007003 | | 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007675 | | 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004389 | | 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003777 | | 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005196 | | 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.006658 | | 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004829 | | 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.008867 | | 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004884 | | 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008481 | | 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003848 | | 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.013901 | | 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009962 | | 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005842 | | 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004796 | | 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.006094 | | 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009481 | | 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.007106 | | 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004780 | | 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009378 | | 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007965 | | 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004320 | | 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003802 | | 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.011032 | | 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004490 | | 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010404 | | 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004725 | | 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004681 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006208 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008328 | | 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.006098 | | 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004444 | | 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009361 | | 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005701 | | 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004816 | | 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007937 | | 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005771 | | 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.006068 | | 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004359 | | 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004683 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004808 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.005019 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.006963 | | 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004367 | | 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003958 | | 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003878 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011755 | | 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.008824 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.011277 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005572 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.007425 | | 1 1 6 5 | 9 9 1 1 | 47 51 | (-) 8417 | 0.004431 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.004078 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.005269 | | 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003777 | | 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004359 | | 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.005374 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.004575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.003693 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588820 16.022612 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588817 16.022536 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 -197.885791242192312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8401 % Double Excitation Contribution (+/-): 0.3167 % / 0.8431 % ||T1||/||T2|| : 9.2314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.983536 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.039841 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.028843 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.033628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021539 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.286946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6147615872 16.7285137463 2 1.1519616948 31.3464722711 3 1.2877959605 35.0427106660 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.859847021982745 @@ 3 2 -197.322646914409717 @@ 3 3 -197.186812648632952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0488 % Double Excitation Contribution : 3.9512 % ||T1||/||T2|| : 4.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.975270 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.059273 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.070477 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.086212 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.044033 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.045189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0570 % Double Excitation Contribution : 2.9430 % ||T1||/||T2|| : 5.7427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.887039 | | 5 7 | 3 1 | 43 | | 0.384552 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.037738 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.036482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2433 % Double Excitation Contribution : 4.7567 % ||T1||/||T2|| : 4.4747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.278877 | | 3 1 | 1 2 | 8 | | 0.927311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.048633 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.054116 | | 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.048976 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.073533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043620 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= 1.287796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614764 16.728585 2 1.151962 31.346470 3 1.287797 35.042740 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 -197.186811579785513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0488 % Double Excitation Contribution : 3.9512 % ||T1||/||T2|| : 4.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.975270 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.059273 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.070477 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.086212 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.044033 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.045189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0570 % Double Excitation Contribution : 2.9430 % ||T1||/||T2|| : 5.7427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.887039 | | 5 7 | 3 1 | 43 | | 0.384552 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.037738 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.036482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2433 % Double Excitation Contribution : 4.7567 % ||T1||/||T2|| : 4.4747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.278876 | | 3 1 | 1 2 | 8 | | 0.927312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.048633 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.054116 | | 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.048976 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.073533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043620 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= 1.151962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614446 16.719915 2 1.152006 31.347680 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.322602535564897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0881 % Double Excitation Contribution : 3.9119 % ||T1||/||T2|| : 4.9561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.975478 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058972 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.069771 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.085512 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.043762 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.044932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196049 Printed all double excitations greater than 0.039557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0755 % Double Excitation Contribution : 2.9245 % ||T1||/||T2|| : 5.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.887225 | | 5 7 | 3 1 | 43 | | 0.384328 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.037274 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.036044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034202 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613483 16.693716 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613481 16.693664 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 -197.861127737085752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2137 % Double Excitation Contribution : 3.7863 % ||T1||/||T2|| : 5.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.976141 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057989 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.067532 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.083275 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.042878 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.044094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038917 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.255452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5901366894 16.0584361930 2 1.0912920366 29.6955668945 3 1.2549139298 34.1479450936 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.884471919714088 @@ 3 2 -197.383316572514872 @@ 3 3 -197.219694679385526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.3314 % / 0.8799 % ||T1||/||T2|| : 9.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.983211 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.034998 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041267 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.022035 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.030212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1418 % Double Excitation Contribution (+/-): 0.2014 % / 0.6568 % ||T1||/||T2|| : 10.7483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.872538 | | 5 7 | 3 1 | 43 | | 0.418578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006710 | | 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.005018 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004481 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006852 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004876 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005991 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.007639 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003713 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004481 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006852 | | 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007006 | | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.006183 | | 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.008070 | | 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.008344 | | 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003808 | | 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005184 | | 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004823 | | 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005970 | | 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004674 | | 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009562 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007008 | | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015881 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.008801 | | 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.005013 | | 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004871 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006947 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009862 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009776 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008794 | | 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.004025 | | 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003991 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004879 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.005734 | | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005958 | | 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004728 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.005675 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.008332 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004868 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.008499 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005259 | | 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.004087 | | 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004761 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.013812 | | 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003850 | | 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003799 | | 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003716 | | 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.012728 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004978 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005222 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004109 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003943 | | 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006625 | | 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004918 | | 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003772 | | 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005487 | | 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004258 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.007008 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004696 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005332 | | 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005216 | | 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007686 | | 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004396 | | 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003778 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.009937 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.006753 | | 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004855 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.008778 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.008906 | | 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005930 | | 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004889 | | 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008484 | | 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009401 | | 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007976 | | 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004321 | | 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.013933 | | 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009974 | | 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005844 | | 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.006099 | | 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009495 | | 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.007115 | | 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003804 | | 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004728 | | 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004782 | | 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008341 | | 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.006108 | | 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004688 | | 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.011050 | | 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004496 | | 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010418 | | 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004453 | | 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009376 | | 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003848 | | 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004801 | | 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005709 | | 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 | | 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.006116 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.011466 | | 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.007451 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.007061 | | 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004381 | | 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003982 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011800 | | 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.008853 | | 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.005384 | | 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004366 | | 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007960 | | 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005784 | | 1 1 7 5 | 4 13 1 1 | 45 55 | (-) 8631 | 0.004508 | | 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004366 | | 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.005024 | | 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003883 | | 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004688 | | 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006220 | | 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.005387 | | 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005591 | | 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004814 | | 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003779 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.004664 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.004174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.003706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9249 % Double Excitation Contribution (+/-): 0.4515 % / 1.6236 % ||T1||/||T2|| : 6.8696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.618752 | | 3 1 | 1 2 | 8 | | 0.707239 | | 5 7 | 3 1 | 43 | | 0.239730 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.044584 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.060963 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.037106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028810 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= 1.254914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590134 16.058369 2 1.091292 29.695561 3 1.254913 34.147911 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 -197.219695925999559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.3314 % / 0.8799 % ||T1||/||T2|| : 9.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.983211 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.034998 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041267 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.022035 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.030212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1418 % Double Excitation Contribution (+/-): 0.2014 % / 0.6568 % ||T1||/||T2|| : 10.7483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.872538 | | 5 7 | 3 1 | 43 | | 0.418578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006710 | | 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.005018 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004481 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006852 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004876 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005991 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.007639 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003713 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004481 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006852 | | 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007006 | | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.006183 | | 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.008070 | | 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.008344 | | 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003808 | | 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005184 | | 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004823 | | 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005970 | | 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004674 | | 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009562 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007008 | | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015881 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.008801 | | 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.005013 | | 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004871 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006947 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009862 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009776 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008794 | | 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.004025 | | 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003991 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004879 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.005734 | | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005958 | | 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004728 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.005675 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.008332 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004868 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.008499 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005259 | | 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.004087 | | 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004761 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.013812 | | 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003850 | | 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003799 | | 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003716 | | 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.012728 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004978 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005222 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004109 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003943 | | 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006625 | | 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004918 | | 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003772 | | 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005487 | | 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004258 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.007008 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004696 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005332 | | 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005216 | | 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007686 | | 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004396 | | 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003778 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.009937 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.006753 | | 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004855 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.008778 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.008906 | | 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005930 | | 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004889 | | 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008484 | | 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009401 | | 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007976 | | 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004321 | | 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.013933 | | 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009974 | | 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005844 | | 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.006099 | | 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009495 | | 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.007115 | | 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003804 | | 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004728 | | 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004782 | | 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008341 | | 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.006108 | | 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004688 | | 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.011050 | | 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004496 | | 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010418 | | 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004453 | | 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009376 | | 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003848 | | 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004801 | | 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005709 | | 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 | | 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.006116 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.011466 | | 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.007451 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.007061 | | 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004381 | | 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003982 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011800 | | 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.008853 | | 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.005384 | | 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004366 | | 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007960 | | 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005784 | | 1 1 7 5 | 4 13 1 1 | 45 55 | (-) 8631 | 0.004508 | | 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004366 | | 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.005024 | | 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003883 | | 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004688 | | 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006220 | | 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.005387 | | 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005591 | | 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004814 | | 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003779 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.004664 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.004174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.003706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9249 % Double Excitation Contribution (+/-): 0.4515 % / 1.6236 % ||T1||/||T2|| : 6.8696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.618752 | | 3 1 | 1 2 | 8 | | 0.707239 | | 5 7 | 3 1 | 43 | | 0.239730 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.044584 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.060963 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.037106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028810 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= 1.091292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589744 16.047745 2 1.091340 29.696860 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 -197.383269044994591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8035 % Double Excitation Contribution (+/-): 0.3272 % / 0.8693 % ||T1||/||T2|| : 9.0873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.983304 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.034606 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.040866 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.021880 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.029820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1475 % Double Excitation Contribution (+/-): 0.2001 % / 0.6524 % ||T1||/||T2|| : 10.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.872671 | | 5 7 | 3 1 | 43 | | 0.418324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006692 | | 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.005010 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004477 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006846 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004847 | | 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005961 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.007589 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003699 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004477 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006846 | | 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007001 | | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.006123 | | 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.008053 | | 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.008323 | | 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003786 | | 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005158 | | 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004814 | | 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005956 | | 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004669 | | 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009552 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007003 | | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015612 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.008630 | | 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.004997 | | 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004871 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006933 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009841 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009761 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008781 | | 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.004020 | | 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003990 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004830 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.005671 | | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005931 | | 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004720 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.005620 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.008262 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004840 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.008428 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005221 | | 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.004069 | | 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004761 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.013753 | | 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003848 | | 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003795 | | 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003712 | | 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.012678 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004972 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005217 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004108 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003938 | | 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006621 | | 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004916 | | 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003769 | | 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005481 | | 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004256 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.007003 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004691 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005326 | | 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005196 | | 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007675 | | 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004389 | | 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003777 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.009731 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.006658 | | 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004829 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.008741 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.008867 | | 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005925 | | 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004884 | | 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008481 | | 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009378 | | 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007965 | | 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004320 | | 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.013901 | | 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009962 | | 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005842 | | 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.006094 | | 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009481 | | 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.007106 | | 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003802 | | 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004725 | | 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004780 | | 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008328 | | 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.006098 | | 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004681 | | 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.011032 | | 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004490 | | 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010404 | | 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004444 | | 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009361 | | 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003848 | | 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004796 | | 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005701 | | 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004816 | | 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.006068 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.011277 | | 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.007425 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.006963 | | 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004367 | | 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003958 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011755 | | 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.008824 | | 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.005269 | | 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004359 | | 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007937 | | 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005771 | | 1 1 7 5 | 4 13 1 1 | 45 55 | (-) 8631 | 0.004431 | | 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004359 | | 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.005019 | | 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003878 | | 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004683 | | 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006208 | | 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.005374 | | 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005572 | | 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004808 | | 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003777 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.004575 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.004078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.003693 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588820 16.022612 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588817 16.022536 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 -197.885791242192312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8401 % Double Excitation Contribution (+/-): 0.3167 % / 0.8431 % ||T1||/||T2|| : 9.2314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.983536 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.033628 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.039841 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.028843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021539 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.372133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9571865969 26.0463722486 2 0.9606558740 26.1407760815 3 1.3502387125 36.7418643812 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.517422012272220 @@ 4 2 -197.513952735143960 @@ 4 3 -197.124369896655764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9104 % Double Excitation Contribution : 3.0896 % ||T1||/||T2|| : 5.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.691889 | | 7 6 | 1 1 | 24 | | -0.691889 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.047327 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.047327 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.047327 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.047327 | +=============================================================================+ 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 : 26.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5783 % Double Excitation Contribution : 3.4217 % ||T1||/||T2|| : 5.3127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.691622 | | 7 6 | 1 1 | 24 | | 0.691622 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.055721 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.049660 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049660 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.055721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8870 % Double Excitation Contribution : 69.1130 % ||T1||/||T2|| : 0.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.391613 | | 3 2 | 1 1 | 7 | | 0.391613 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.700459 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.264349 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.264349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.111152 Printed all double excitations greater than 0.166268 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= 1.350239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.957159 26.045629 2 0.960632 26.140129 3 1.351014 36.762972 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= 1.351014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.957161 26.045663 2 0.960633 26.140160 3 1.350987 36.762237 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.123621220905278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9133 % Double Excitation Contribution : 3.0867 % ||T1||/||T2|| : 5.6033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.691901 | | 7 6 | 1 1 | 24 | | -0.691901 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.047291 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.047291 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.047291 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.047291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5816 % Double Excitation Contribution : 3.4184 % ||T1||/||T2|| : 5.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.691634 | | 7 6 | 1 1 | 24 | | 0.691634 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.055684 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.049623 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049623 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.055684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5341 % Double Excitation Contribution : 67.4659 % ||T1||/||T2|| : 0.6944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.401906 | | 3 2 | 1 1 | 7 | | 0.401906 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.689684 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.262861 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.262861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.114077 Printed all double excitations greater than 0.164275 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= 0.960633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.956714 26.033518 2 0.960232 26.129250 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= 0.960232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.956714 26.033505 2 0.960232 26.129238 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 -197.514376769489644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9626 % Double Excitation Contribution : 3.0374 % ||T1||/||T2|| : 5.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.692081 | | 7 6 | 1 1 | 24 | | -0.692081 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046587 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046587 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046587 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6379 % Double Excitation Contribution : 3.3621 % ||T1||/||T2|| : 5.3613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.691838 | | 7 6 | 1 1 | 24 | | 0.691838 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.054955 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048908 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048908 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.054955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196609 Printed all double excitations greater than 0.036672 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.956714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.956709 26.033385 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 -197.517899291655112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9626 % Double Excitation Contribution : 3.0374 % ||T1||/||T2|| : 5.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.692081 | | 7 6 | 1 1 | 24 | | -0.692081 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046587 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046587 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046587 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.361245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9346424686 25.4329153123 2 0.9576939419 26.0601778096 3 1.3108297437 35.6694917892 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.539966140553162 @@ 4 2 -197.516914667224114 @@ 4 3 -197.163778865481021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1025 % Double Excitation Contribution (+/-): 0.2165 % / 0.6809 % ||T1||/||T2|| : 10.5084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.697009 | | 7 6 | 1 1 | 24 | | 0.697009 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022409 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9730 % Double Excitation Contribution (+/-): 0.2282 % / 0.7988 % ||T1||/||T2|| : 9.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.699355 | | 7 6 | 1 1 | 24 | | -0.699355 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.026773 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.026773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6676 % Double Excitation Contribution (+/-): 0.2835 % / 97.0488 % ||T1||/||T2|| : 0.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.115210 | | 3 2 | 1 1 | 7 | | -0.115210 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.401485 | | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.814164 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.229737 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.229737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.032666 Printed all double excitations greater than 0.197314 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= 1.310830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934576 25.431097 2 0.957633 26.058518 3 1.313862 35.752007 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= 1.313862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934583 25.431291 2 0.957640 26.058714 3 1.313683 35.747144 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= 1.313683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934582 25.431279 2 0.957640 26.058703 3 1.313694 35.747423 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 -197.160914935879418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1044 % Double Excitation Contribution (+/-): 0.2161 % / 0.6795 % ||T1||/||T2|| : 10.5195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.697019 | | 7 6 | 1 1 | 24 | | 0.697019 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022370 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022370 | +=============================================================================+ 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 : 26.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9753 % Double Excitation Contribution (+/-): 0.2277 % / 0.7970 % ||T1||/||T2|| : 9.8280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.699362 | | 7 6 | 1 1 | 24 | | -0.699362 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.026731 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.026731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0931 % Double Excitation Contribution (+/-): 0.2809 % / 96.6260 % ||T1||/||T2|| : 0.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.124137 | | 3 2 | 1 1 | 7 | | -0.124137 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.351801 | | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.832419 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.238129 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.238129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.035174 Printed all double excitations greater than 0.196883 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= 0.957640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934150 25.419526 2 0.957242 26.047879 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= 0.957242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934150 25.419505 2 0.957241 26.047858 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 -197.517367406818266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1172 % Double Excitation Contribution (+/-): 0.2134 % / 0.6694 % ||T1||/||T2|| : 10.5961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.697064 | | 7 6 | 1 1 | 24 | | 0.697064 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022047 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022047 | +=============================================================================+ 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 : 26.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9909 % Double Excitation Contribution (+/-): 0.2247 % / 0.7844 % ||T1||/||T2|| : 9.9043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.699418 | | 7 6 | 1 1 | 24 | | -0.699418 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.026385 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.026385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020091 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.934150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.934128 25.418920 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.540480457760367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1179 % Double Excitation Contribution (+/-): 0.2132 % / 0.6688 % ||T1||/||T2|| : 10.6005 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 | 31 | | 0.697067 | | 7 6 | 1 1 | 24 | | 0.697067 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022034 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018784 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.166699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7124396491 19.3864690171 2 0.7556118134 20.5612433683 3 1.1686898469 31.8016684454 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.762168960099473 @@ 5 2 -197.718996795753242 @@ 5 3 -197.305918762294141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7306 % Double Excitation Contribution : 3.2694 % ||T1||/||T2|| : 5.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.694268 | | 3 7 | 1 1 | 63 | | 0.694268 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038107 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051705 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.055550 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051705 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038107 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.055550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4407 % Double Excitation Contribution : 3.5593 % ||T1||/||T2|| : 5.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.691999 | | 3 7 | 1 1 | 63 | | 0.691999 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.037988 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051741 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.054360 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051741 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037988 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196408 Printed all double excitations greater than 0.037732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4776 % Double Excitation Contribution : 4.5224 % ||T1||/||T2|| : 4.5948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.961315 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.058089 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.048272 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.064106 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.064106 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.053223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042532 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= 1.168690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712443 19.386567 2 0.755616 20.561363 3 1.168695 31.801795 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.305914094486496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7306 % Double Excitation Contribution : 3.2694 % ||T1||/||T2|| : 5.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.694268 | | 3 7 | 1 1 | 63 | | 0.694268 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038107 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051705 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.055550 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051705 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038107 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.055550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4407 % Double Excitation Contribution : 3.5593 % ||T1||/||T2|| : 5.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.691999 | | 3 7 | 1 1 | 63 | | 0.691999 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.037988 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051741 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.054360 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051741 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037988 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196408 Printed all double excitations greater than 0.037732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4776 % Double Excitation Contribution : 4.5224 % ||T1||/||T2|| : 4.5948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.961315 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.058089 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.048272 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.064106 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.064106 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.053223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042532 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= 0.755616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711919 19.372313 2 0.754975 20.543902 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= 0.754975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711919 19.372289 2 0.754973 20.543872 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 -197.719635175493437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7889 % Double Excitation Contribution : 3.2111 % ||T1||/||T2|| : 5.4901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.694479 | | 3 7 | 1 1 | 63 | | 0.694479 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.037280 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051194 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.054810 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051194 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037280 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5095 % Double Excitation Contribution : 3.4905 % ||T1||/||T2|| : 5.2583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.692248 | | 3 7 | 1 1 | 63 | | 0.692248 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051165 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.053559 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051165 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.053559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196479 Printed all double excitations greater than 0.037366 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.711919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711876 19.371143 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 -197.762732163646717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7940 % Double Excitation Contribution : 3.2060 % ||T1||/||T2|| : 5.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.694499 | | 3 7 | 1 1 | 63 | | 0.694499 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.037219 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051147 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.054752 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051147 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037219 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035810 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.132133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6664956495 18.1362691941 2 0.6958433862 18.9348617329 3 1.1346404236 30.8751365075 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.808112959614448 @@ 5 2 -197.778765222922971 @@ 5 3 -197.339968185532825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1466 % Double Excitation Contribution (+/-): 0.2700 % / 0.5834 % ||T1||/||T2|| : 10.7784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.697601 | | 3 7 | 1 1 | 63 | | 0.697601 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018679 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023871 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018679 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023871 | +=============================================================================+ 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 : 18.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0353 % Double Excitation Contribution (+/-): 0.2401 % / 0.7246 % ||T1||/||T2|| : 10.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.701615 | | 3 7 | 1 1 | 63 | | -0.701615 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020448 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024435 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020448 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6923 % Double Excitation Contribution (+/-): 0.3999 % / 0.9078 % ||T1||/||T2|| : 8.6874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.963290 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.027926 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.032094 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.027926 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.032094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022871 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= 1.134640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666503 18.136457 2 0.695850 18.935050 3 1.134649 30.875373 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.339959489171520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1466 % Double Excitation Contribution (+/-): 0.2700 % / 0.5834 % ||T1||/||T2|| : 10.7784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.697601 | | 3 7 | 1 1 | 63 | | 0.697601 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018679 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023871 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018679 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023871 | +=============================================================================+ 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 : 18.9350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0353 % Double Excitation Contribution (+/-): 0.2401 % / 0.7246 % ||T1||/||T2|| : 10.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.701615 | | 3 7 | 1 1 | 63 | | -0.701615 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020448 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024435 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020448 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6923 % Double Excitation Contribution (+/-): 0.3999 % / 0.9078 % ||T1||/||T2|| : 8.6874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.963290 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.027926 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.032094 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.027926 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.032094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022871 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= 0.695850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.665848 18.118646 2 0.695251 18.918736 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= 0.695251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.665847 18.118611 2 0.695250 18.918701 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 -197.779359109099687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1633 % Double Excitation Contribution (+/-): 0.2647 % / 0.5721 % ||T1||/||T2|| : 10.8864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.697659 | | 3 7 | 1 1 | 63 | | 0.697659 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023451 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0541 % Double Excitation Contribution (+/-): 0.2354 % / 0.7105 % ||T1||/||T2|| : 10.2333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.701683 | | 3 7 | 1 1 | 63 | | -0.701683 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020086 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023993 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020086 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.023993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019451 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.665847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.665813 18.117702 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 -197.808795288958976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1642 % Double Excitation Contribution (+/-): 0.2644 % / 0.5714 % ||T1||/||T2|| : 10.8926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.697663 | | 3 7 | 1 1 | 63 | | 0.697663 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023430 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018284 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.280455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6411839331 17.4475023520 2 0.7955579079 21.6482318919 3 1.2743867172 34.6778265936 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.833424676094268 @@ 6 2 -197.679050701309450 @@ 6 3 -197.200221891970813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5011 % Double Excitation Contribution : 3.4989 % ||T1||/||T2|| : 5.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.971859 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041740 | | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038018 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044526 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038315 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.076213 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.056882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0886 % Double Excitation Contribution : 3.9114 % ||T1||/||T2|| : 4.9564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.967280 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.084209 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.065569 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042482 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.044149 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3510 % Double Excitation Contribution : 12.6490 % ||T1||/||T2|| : 2.6279 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 | 15 | | 0.924031 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.145471 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.220327 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.087958 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.071266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.186923 Printed all double excitations greater than 0.071131 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= 1.274387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641171 17.447149 2 0.795548 21.647971 3 1.274410 34.678466 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.200198378584020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5011 % Double Excitation Contribution : 3.4989 % ||T1||/||T2|| : 5.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.971858 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041740 | | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038018 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044526 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038314 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.076213 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.056881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0900 % Double Excitation Contribution : 3.9100 % ||T1||/||T2|| : 4.9574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.967287 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.084189 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.065548 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042474 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.044140 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3770 % Double Excitation Contribution : 12.6230 % ||T1||/||T2|| : 2.6310 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 | 15 | | 0.924173 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.145170 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.219979 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.087928 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.071232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.186951 Printed all double excitations greater than 0.071058 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= 0.795548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640478 17.428292 2 0.794857 21.629149 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= 0.794857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640477 17.428263 2 0.794856 21.629119 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 -197.679753101552535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5826 % Double Excitation Contribution : 3.4174 % ||T1||/||T2|| : 5.3162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.972230 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041201 | | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037391 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043922 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037657 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.074636 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.055398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1938 % Double Excitation Contribution : 3.8062 % ||T1||/||T2|| : 5.0272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.967762 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.082512 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.063906 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.041848 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.043488 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.039019 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640303 17.423525 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640303 17.423518 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 -197.834306078408162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6043 % Double Excitation Contribution : 3.3957 % ||T1||/||T2|| : 5.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.972336 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041055 | | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037222 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043758 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037479 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.074221 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.055011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036855 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.263523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6226581138 16.9433891654 2 0.7862198145 21.3941294462 3 1.2582519693 34.2387777696 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.851950495388252 @@ 6 2 -197.688388794648233 @@ 6 3 -197.216356639862283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9620 % Double Excitation Contribution (+/-): 0.2796 % / 0.7584 % ||T1||/||T2|| : 9.7641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.988256 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023822 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.034127 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022394 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.029203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8388 % Double Excitation Contribution (+/-): 0.2900 % / 0.8712 % ||T1||/||T2|| : 9.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.985780 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038361 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.026757 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033641 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.022751 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0720 % Double Excitation Contribution (+/-): 0.7449 % / 3.1831 % ||T1||/||T2|| : 4.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.960614 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.077406 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.107849 | | 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.045408 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.050093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039638 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= 1.258252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622641 16.942921 2 0.786201 21.393615 3 1.258235 34.238323 Converged root to diff. 0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.216373350444997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9620 % Double Excitation Contribution (+/-): 0.2796 % / 0.7584 % ||T1||/||T2|| : 9.7641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.988256 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023822 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.034127 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022394 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.029203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8388 % Double Excitation Contribution (+/-): 0.2900 % / 0.8712 % ||T1||/||T2|| : 9.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.985780 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038361 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.026757 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033641 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.022751 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0720 % Double Excitation Contribution (+/-): 0.7449 % / 3.1831 % ||T1||/||T2|| : 4.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.960615 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.077406 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.107849 | | 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.045408 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.050093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039638 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= 0.786201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621906 16.922917 2 0.785451 21.373197 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= 0.785451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621904 16.922868 2 0.785449 21.373141 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 -197.689160093364791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9864 % Double Excitation Contribution (+/-): 0.2732 % / 0.7404 % ||T1||/||T2|| : 9.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.988365 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023462 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.033394 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021732 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8708 % Double Excitation Contribution (+/-): 0.2819 % / 0.8474 % ||T1||/||T2|| : 9.3571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.985916 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.037531 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.025982 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.032835 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.022414 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021253 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.621904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621703 16.917407 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.621703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621703 16.917395 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 -197.852905780448737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.2713 % / 0.7353 % ||T1||/||T2|| : 9.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.988398 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023358 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.033189 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021552 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020066 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.280455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6411839331 17.4475023520 2 0.7955579079 21.6482318919 3 1.2743867172 34.6778265936 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.833424676094268 @@ 7 2 -197.679050701309450 @@ 7 3 -197.200221891970841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5011 % Double Excitation Contribution : 3.4989 % ||T1||/||T2|| : 5.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.971859 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041740 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038315 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044526 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.056882 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038018 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.076213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0886 % Double Excitation Contribution : 3.9114 % ||T1||/||T2|| : 4.9564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.967280 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042482 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.044149 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040949 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.065569 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.084209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3510 % Double Excitation Contribution : 12.6490 % ||T1||/||T2|| : 2.6279 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 | 18 | | 0.924031 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.220327 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.145471 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.071266 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.087958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.186923 Printed all double excitations greater than 0.071131 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= 1.274387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641171 17.447149 2 0.795548 21.647971 3 1.274410 34.678466 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.200198378584048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5011 % Double Excitation Contribution : 3.4989 % ||T1||/||T2|| : 5.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.971858 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041740 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038314 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044526 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.056881 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038018 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.076213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0900 % Double Excitation Contribution : 3.9100 % ||T1||/||T2|| : 4.9574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.967287 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042474 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.044140 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040941 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.065548 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.084189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3770 % Double Excitation Contribution : 12.6230 % ||T1||/||T2|| : 2.6310 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 | 18 | | 0.924173 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.219979 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.145170 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.071232 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.087928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.186951 Printed all double excitations greater than 0.071058 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= 0.795548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640478 17.428292 2 0.794857 21.629149 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= 0.794857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640477 17.428263 2 0.794856 21.629119 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 -197.679753101552535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5826 % Double Excitation Contribution : 3.4174 % ||T1||/||T2|| : 5.3162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.972230 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041201 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037657 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043922 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.055398 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037391 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.074636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1938 % Double Excitation Contribution : 3.8062 % ||T1||/||T2|| : 5.0272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.967762 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.041848 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.043488 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040375 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.063906 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.082512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.039019 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640303 17.423525 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640303 17.423518 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 -197.834306078408162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6043 % Double Excitation Contribution : 3.3957 % ||T1||/||T2|| : 5.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.972336 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041055 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037479 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043758 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.055011 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037222 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.074221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036855 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.263523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6226581138 16.9433891654 2 0.7862198145 21.3941294462 3 1.2582519693 34.2387777696 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.851950495388223 @@ 7 2 -197.688388794648205 @@ 7 3 -197.216356639862312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9620 % Double Excitation Contribution (+/-): 0.2796 % / 0.7584 % ||T1||/||T2|| : 9.7641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.988256 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022394 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023822 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.029203 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.034127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8388 % Double Excitation Contribution (+/-): 0.2900 % / 0.8712 % ||T1||/||T2|| : 9.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.985780 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.026757 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.022751 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021629 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033641 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0720 % Double Excitation Contribution (+/-): 0.7449 % / 3.1831 % ||T1||/||T2|| : 4.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.960614 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.107849 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.050093 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.077406 | | 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.045408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039638 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= 1.258252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622641 16.942921 2 0.786201 21.393615 3 1.258235 34.238323 Converged root to diff. 0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.216373350445025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9620 % Double Excitation Contribution (+/-): 0.2796 % / 0.7584 % ||T1||/||T2|| : 9.7641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.988256 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022394 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023822 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.029203 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.034127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8388 % Double Excitation Contribution (+/-): 0.2900 % / 0.8712 % ||T1||/||T2|| : 9.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.985780 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.026757 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.022751 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021629 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033641 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0720 % Double Excitation Contribution (+/-): 0.7449 % / 3.1831 % ||T1||/||T2|| : 4.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.960615 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.107849 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.050093 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.077406 | | 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.045408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039638 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= 0.786201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621906 16.922917 2 0.785451 21.373197 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= 0.785451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621904 16.922868 2 0.785449 21.373141 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 -197.689160093364762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9864 % Double Excitation Contribution (+/-): 0.2732 % / 0.7404 % ||T1||/||T2|| : 9.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.988365 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021732 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023462 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028497 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.033394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8708 % Double Excitation Contribution (+/-): 0.2819 % / 0.8474 % ||T1||/||T2|| : 9.3571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.985916 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.025982 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.022414 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021298 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.032835 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.037531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021253 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.621904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621703 16.917407 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.621703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621703 16.917395 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 -197.852905780448737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.2713 % / 0.7353 % ||T1||/||T2|| : 9.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.988398 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021552 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023358 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028301 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.033189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020066 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.577072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7131627273 19.4061449764 2 0.7166332667 19.5005831580 3 1.3242642086 36.0350621744 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.761445881874778 @@ 8 2 -197.757975342457314 @@ 8 3 -197.150344400611004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6557 % Double Excitation Contribution : 3.3443 % ||T1||/||T2|| : 5.3761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.693997 | | 3 6 | 1 1 | 24 | | 0.693997 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.051729 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.043973 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043973 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.051729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7955 % Double Excitation Contribution : 3.2045 % ||T1||/||T2|| : 5.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.694349 | | 3 6 | 1 1 | 24 | | -0.694348 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.051432 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.042190 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042190 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.051432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution : 99.9810 % ||T1||/||T2|| : 0.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.005823 | | 2 7 | 2 1 | 32 | | 0.006747 | | 2 7 | 3 1 | 33 | | -0.003613 | | 3 6 | 1 1 | 24 | | 0.005824 | | 3 6 | 2 1 | 25 | | 0.006748 | | 3 6 | 3 1 | 26 | | -0.003613 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.668104 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.668052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.002755 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= 1.324264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712687 19.393213 2 0.716141 19.487186 3 1.342136 36.521372 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= 1.342136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712716 19.394000 2 0.716171 19.488002 3 1.340971 36.489678 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= 1.340971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712714 19.393935 2 0.716168 19.487934 3 1.341047 36.491756 Converged root to diff. -0.000076 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.133561199268968 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 : 96.7012 % Double Excitation Contribution : 3.2988 % ||T1||/||T2|| : 5.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.694162 | | 3 6 | 1 1 | 24 | | 0.694162 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.051096 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.043350 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043350 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.051096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8395 % Double Excitation Contribution : 3.1605 % ||T1||/||T2|| : 5.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.694507 | | 3 6 | 1 1 | 24 | | -0.694507 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.050793 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.041573 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.041573 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.050793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0198 % Double Excitation Contribution : 99.9802 % ||T1||/||T2|| : 0.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.005946 | | 2 7 | 2 1 | 32 | | 0.006892 | | 2 7 | 3 1 | 33 | | -0.003660 | | 3 6 | 1 1 | 24 | | 0.005947 | | 3 6 | 2 1 | 25 | | 0.006893 | | 3 6 | 3 1 | 26 | | -0.003660 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.666972 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.666913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.002814 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= 0.716168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711878 19.371198 2 0.715301 19.464322 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= 0.715301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711877 19.371166 2 0.715299 19.464288 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 -197.759309158241820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7938 % Double Excitation Contribution : 3.2062 % ||T1||/||T2|| : 5.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.694497 | | 3 6 | 1 1 | 24 | | 0.694497 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.049829 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.042122 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042122 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9291 % Double Excitation Contribution : 3.0709 % ||T1||/||T2|| : 5.6182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.694831 | | 3 6 | 1 1 | 24 | | -0.694831 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049521 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.040354 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.040354 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035048 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.711877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711873 19.371039 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 -197.762736001063018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7938 % Double Excitation Contribution : 3.2062 % ||T1||/||T2|| : 5.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.694497 | | 3 6 | 1 1 | 24 | | 0.694497 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.049829 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.042122 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042122 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035811 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.570067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6966806294 18.9576442779 2 0.7186529689 19.5555420500 3 1.2702277056 34.5646541299 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.777927979773779 @@ 8 2 -197.755955640275289 @@ 8 3 -197.204380903611934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0104 % Double Excitation Contribution (+/-): 0.2464 % / 0.7432 % ||T1||/||T2|| : 10.0027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.701527 | | 3 6 | 1 1 | 24 | | 0.701524 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.024632 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021312 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021312 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5555 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 | 31 | | 0.701958 | | 3 6 | 1 1 | 24 | | -0.701958 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024893 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022188 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.022187 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024894 | +=============================================================================+ 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 : 34.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0314 % Double Excitation Contribution (+/-): 10.9087 % / 89.0598 % ||T1||/||T2|| : 0.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.006767 | | 2 7 | 2 1 | 32 | | -0.008811 | | 2 7 | 3 1 | 33 | | 0.005562 | | 3 6 | 1 1 | 24 | | 0.006768 | | 3 6 | 2 1 | 25 | | 0.008812 | | 3 6 | 3 1 | 26 | | -0.005562 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.311683 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.630100 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.630100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.003547 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= 1.270228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696075 18.941166 2 0.718073 19.539773 3 1.292201 35.162575 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= 1.292201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696113 18.942210 2 0.718110 19.540766 3 1.290739 35.122799 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= 1.290739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696109 18.942089 2 0.718105 19.540643 3 1.290837 35.125462 Converged root to diff. -0.000098 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.183771605440626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0271 % Double Excitation Contribution (+/-): 0.2422 % / 0.7307 % ||T1||/||T2|| : 10.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.701585 | | 3 6 | 1 1 | 24 | | 0.701585 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.024267 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.020957 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020957 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9420 % Double Excitation Contribution (+/-): 0.2667 % / 0.7913 % ||T1||/||T2|| : 9.6706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.702025 | | 3 6 | 1 1 | 24 | | -0.702025 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024513 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021816 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021816 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0339 % Double Excitation Contribution (+/-): 10.3274 % / 89.6387 % ||T1||/||T2|| : 0.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.007194 | | 2 7 | 2 1 | 32 | | -0.009067 | | 2 7 | 3 1 | 33 | | 0.005682 | | 3 6 | 1 1 | 24 | | 0.007194 | | 3 6 | 2 1 | 25 | | 0.009067 | | 3 6 | 3 1 | 26 | | -0.005682 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.301585 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.630820 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.630820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.003683 Printed all double excitations greater than 0.199966 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= 0.718105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695276 18.919426 2 0.717312 19.519048 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= 0.717312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695274 18.919380 2 0.717310 19.519001 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 -197.757298510185763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0532 % Double Excitation Contribution (+/-): 0.2356 % / 0.7111 % ||T1||/||T2|| : 10.2286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.701680 | | 3 6 | 1 1 | 24 | | 0.701680 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023703 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.020413 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020413 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9712 % Double Excitation Contribution (+/-): 0.2590 % / 0.7698 % ||T1||/||T2|| : 9.8084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.702131 | | 3 6 | 1 1 | 24 | | -0.702131 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023927 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021245 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021245 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020286 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695252 18.918777 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 -197.779356336313896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0541 % Double Excitation Contribution (+/-): 0.2354 % / 0.7105 % ||T1||/||T2|| : 10.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.701684 | | 3 6 | 1 1 | 24 | | 0.701684 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023687 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.020398 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020398 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019452 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.9837607432 Total MP2 energy: -198.4583640111 Total CC2 energy: -198.4601868765 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9587375 | 26.08857 | 210418.558 | 97.92 | | ^1Ag | 2 | 1.0606792 | 28.86255 | 232792.180 | 97.21 | | ^1Ag | 3 | 1.2536751 | 34.11424 | 275149.880 | 97.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8946441 | 24.34451 | 196351.690 | 99.38 | | ^3Ag | 2 | 0.9313742 | 25.34398 | 204413.015 | 99.25 | | ^3Ag | 3 | 1.1824119 | 32.17506 | 259509.414 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6048560 | 16.45897 | 132750.557 | 96.92 | | ^1B3u | 2 | 1.1539962 | 31.40183 | 253272.892 | 98.01 | | ^1B3u | 3 | 1.2881581 | 35.05256 | 282718.020 | 97.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5802626 | 15.78975 | 127352.909 | 98.98 | | ^3B3u | 2 | 1.0947423 | 29.78945 | 240268.151 | 99.38 | | ^3B3u | 3 | 1.2569256 | 34.20269 | 275863.286 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6048560 | 16.45897 | 132750.557 | 96.92 | | ^1B2u | 2 | 1.1539962 | 31.40183 | 253272.892 | 98.01 | | ^1B2u | 3 | 1.2881581 | 35.05256 | 282718.020 | 97.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5802626 | 15.78975 | 127352.909 | 98.98 | | ^3B2u | 2 | 1.0947423 | 29.78945 | 240268.151 | 99.38 | | ^3B2u | 3 | 1.2569256 | 34.20269 | 275863.286 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9542795 | 25.96727 | 209440.137 | 97.68 | | ^1B1g | 2 | 0.9587375 | 26.08857 | 210418.560 | 97.51 | | ^1B1g | 3 | 1.3735263 | 37.37555 | 301454.180 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9313740 | 25.34398 | 204412.963 | 99.25 | | ^3B1g | 2 | 0.9552424 | 25.99347 | 209651.465 | 99.17 | | ^3B1g | 3 | 1.3599155 | 37.00518 | 298466.954 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7090148 | 19.29328 | 155610.769 | 97.55 | | ^1B1u | 2 | 0.7499513 | 20.40721 | 164595.290 | 97.27 | | ^1B1u | 3 | 1.1600610 | 31.56687 | 254603.968 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6625759 | 18.02961 | 145418.592 | 99.29 | | ^3B1u | 2 | 0.6916476 | 18.82069 | 151799.092 | 99.20 | | ^3B1u | 3 | 1.1278570 | 30.69055 | 247535.989 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6372053 | 17.33924 | 139850.405 | 97.41 | | ^1B2g | 2 | 0.7909739 | 21.52349 | 173598.702 | 97.12 | | ^1B2g | 3 | 1.2738820 | 34.66409 | 279584.781 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6179163 | 16.81436 | 135616.953 | 99.16 | | ^3B2g | 2 | 0.7811028 | 21.25489 | 171432.249 | 99.07 | | ^3B2g | 3 | 1.2575860 | 34.22065 | 276008.212 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6372053 | 17.33924 | 139850.405 | 97.41 | | ^1B3g | 2 | 0.7909739 | 21.52349 | 173598.702 | 97.12 | | ^1B3g | 3 | 1.2738820 | 34.66409 | 279584.781 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6179163 | 16.81436 | 135616.953 | 99.16 | | ^3B3g | 2 | 0.7811028 | 21.25489 | 171432.249 | 99.07 | | ^3B3g | 3 | 1.2575860 | 34.22065 | 276008.212 | 98.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7090147 | 19.29327 | 155610.739 | 97.55 | | ^1Au | 2 | 0.7121759 | 19.37929 | 156304.534 | 97.62 | | ^1Au | 3 | 1.6237183 | 44.18362 | 356364.962 | 95.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6916483 | 18.82071 | 151799.247 | 99.20 | | ^3Au | 2 | 0.7140245 | 19.42960 | 156710.268 | 99.14 | | ^3Au | 3 | 1.6098582 | 43.80647 | 353323.041 | 98.63 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5014493726 2 ^1Ag -197.3995076484 3 ^1Ag -197.2065117684 1 ^3Ag -197.5655427391 2 ^3Ag -197.5288126414 3 ^3Ag -197.2777749750 1 ^1B3u -197.8553308303 2 ^1B3u -197.3061906612 3 ^1B3u -197.1720287838 1 ^3B3u -197.8799243216 2 ^3B3u -197.3654446186 3 ^3B3u -197.2032612512 1 ^1B2u -197.8553308303 2 ^1B2u -197.3061906612 3 ^1B2u -197.1720287838 1 ^3B2u -197.8799243216 2 ^3B2u -197.3654446186 3 ^3B2u -197.2032612512 1 ^1B1g -197.5059073878 2 ^1B1g -197.5014493660 3 ^1B1g -197.0866605544 1 ^3B1g -197.5288128772 2 ^3B1g -197.5049445085 3 ^3B1g -197.1002713592 1 ^1B1u -197.7511720362 2 ^1B1u -197.7102355463 3 ^1B1u -197.3001258316 1 ^3B1u -197.7976110133 2 ^3B1u -197.7685393153 3 ^3B1u -197.3323299149 1 ^1B2g -197.8229815410 2 ^1B2g -197.6692129821 3 ^1B2g -197.1863048695 1 ^3B2g -197.8422705663 2 ^3B2g -197.6790840676 3 ^3B2g -197.2026009177 1 ^1B3g -197.8229815410 2 ^1B3g -197.6692129821 3 ^1B3g -197.1863048695 1 ^3B3g -197.8422705663 2 ^3B3g -197.6790840676 3 ^3B3g -197.2026009177 1 ^1Au -197.7511721763 2 ^1Au -197.7480110100 3 ^1Au -196.8364686218 1 ^3Au -197.7685386114 2 ^3Au -197.7461623501 3 ^3Au -196.8503286325 Total SCF energy: -197.9837607432 Total RSTAR energy: -198.4601868765 Total CCSD energy: -198.4648871772 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9585503 | 26.08348 | 210377.468 | 97.65 | | ^1Ag | 2 | 1.0670915 | 29.03704 | 234199.515 | 97.14 | | ^1Ag | 3 | 1.2558086 | 34.17229 | 275618.128 | 96.72 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8944429 | 24.33903 | 196307.534 | 99.40 | | ^3Ag | 2 | 0.9318469 | 25.35684 | 204516.751 | 99.25 | | ^3Ag | 3 | 1.1826534 | 32.18164 | 259562.423 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6112034 | 16.63169 | 134143.636 | 96.93 | | ^1B3u | 2 | 1.1524006 | 31.35842 | 252922.698 | 97.55 | | ^1B3u | 3 | 1.2869462 | 35.01959 | 282452.045 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5860180 | 15.94636 | 128616.077 | 99.07 | | ^3B3u | 2 | 1.0916004 | 29.70396 | 239578.590 | 99.28 | | ^3B3u | 3 | 1.2554516 | 34.16258 | 275539.783 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6112034 | 16.63169 | 134143.636 | 96.93 | | ^1B2u | 2 | 1.1524006 | 31.35842 | 252922.698 | 97.55 | | ^1B2u | 3 | 1.2869462 | 35.01959 | 282452.045 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5860180 | 15.94636 | 128616.077 | 99.07 | | ^3B2u | 2 | 1.0916004 | 29.70396 | 239578.590 | 99.28 | | ^3B2u | 3 | 1.2554516 | 34.16258 | 275539.783 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9547309 | 25.97955 | 209539.202 | 97.42 | | ^1B1g | 2 | 0.9585499 | 26.08347 | 210377.394 | 97.15 | | ^1B1g | 3 | 1.3721330 | 37.33764 | 301148.382 | 93.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9318501 | 25.35693 | 204517.446 | 99.25 | | ^3B1g | 2 | 0.9551223 | 25.99020 | 209625.114 | 99.15 | | ^3B1g | 3 | 1.3612450 | 37.04136 | 298758.743 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7099685 | 19.31923 | 155820.078 | 97.29 | | ^1B1u | 2 | 0.7533019 | 20.49839 | 165330.648 | 97.08 | | ^1B1u | 3 | 1.1666989 | 31.74749 | 256060.810 | 96.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6629752 | 18.04047 | 145506.227 | 99.30 | | ^3B1u | 2 | 0.6929209 | 18.85534 | 152078.550 | 99.21 | | ^3B1u | 3 | 1.1321332 | 30.80691 | 248474.523 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6387527 | 17.38135 | 140190.013 | 97.15 | | ^1B2g | 2 | 0.7929800 | 21.57808 | 174038.997 | 96.89 | | ^1B2g | 3 | 1.2804550 | 34.84295 | 281027.388 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6196511 | 16.86156 | 135997.685 | 99.16 | | ^3B2g | 2 | 0.7829174 | 21.30427 | 171830.510 | 99.08 | | ^3B2g | 3 | 1.2635227 | 34.38220 | 277311.169 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6387527 | 17.38135 | 140190.013 | 97.15 | | ^1B3g | 2 | 0.7929800 | 21.57808 | 174038.997 | 96.89 | | ^1B3g | 3 | 1.2804550 | 34.84295 | 281027.388 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6196511 | 16.86156 | 135997.685 | 99.16 | | ^3B3g | 2 | 0.7829174 | 21.30427 | 171830.510 | 99.08 | | ^3B3g | 3 | 1.2635227 | 34.38220 | 277311.169 | 98.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7099683 | 19.31922 | 155820.023 | 97.29 | | ^1Au | 2 | 0.7132777 | 19.40927 | 156546.365 | 97.41 | | ^1Au | 3 | 1.5770718 | 42.91431 | 346127.258 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6929212 | 18.85535 | 152078.628 | 99.21 | | ^3Au | 2 | 0.7151348 | 19.45981 | 156953.946 | 99.14 | | ^3Au | 3 | 1.5700667 | 42.72369 | 344589.814 | 0.57 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5063368955 2 ^1Ag -197.3977956621 3 ^1Ag -197.2090785740 1 ^3Ag -197.5704442314 2 ^3Ag -197.5330402859 3 ^3Ag -197.2822337483 1 ^1B3u -197.8536837923 2 ^1B3u -197.3124865622 3 ^1B3u -197.1779409532 1 ^3B3u -197.8788692048 2 ^3B3u -197.3732867903 3 ^3B3u -197.2094355386 1 ^1B2u -197.8536837923 2 ^1B2u -197.3124865622 3 ^1B2u -197.1779409532 1 ^3B2u -197.8788692048 2 ^3B2u -197.3732867903 3 ^3B2u -197.2094355386 1 ^1B1g -197.5101563160 2 ^1B1g -197.5063372321 3 ^1B1g -197.0927541739 1 ^3B1g -197.5330371210 2 ^3B1g -197.5097648712 3 ^3B1g -197.1036421708 1 ^1B1u -197.7549186570 2 ^1B1u -197.7115853098 3 ^1B1u -197.2981882729 1 ^3B1u -197.8019120180 2 ^3B1u -197.7719663141 3 ^3B1u -197.3327539391 1 ^1B2g -197.8261344712 2 ^1B2g -197.6719071523 3 ^1B2g -197.1844321685 1 ^3B2g -197.8452361265 2 ^3B2g -197.6819697585 3 ^3B2g -197.2013645111 1 ^1B3g -197.8261344712 2 ^1B3g -197.6719071523 3 ^1B3g -197.1844321685 1 ^3B3g -197.8452361265 2 ^3B3g -197.6819697585 3 ^3B3g -197.2013645111 1 ^1Au -197.7549189046 2 ^1Au -197.7516094495 3 ^1Au -196.8878153371 1 ^3Au -197.7719659572 2 ^3Au -197.7497523751 3 ^3Au -196.8948204462 Total SCF energy: -197.9837607432 Total RSTAR energy: -198.4648871772 Total CC3 energy: -198.4746086092 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9602305 | 26.12920 | 210746.223 | 97.26 | | ^1Ag | 2 | 1.0679110 | 29.05934 | 234379.378 | 96.45 | | ^1Ag | 3 | 1.2557819 | 34.17156 | 275612.267 | 95.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8974246 | 24.42017 | 196961.941 | 99.29 | | ^3Ag | 2 | 0.9341226 | 25.41877 | 205016.221 | 99.12 | | ^3Ag | 3 | 1.1842347 | 32.22467 | 259909.472 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6134809 | 16.69366 | 134643.487 | 96.21 | | ^1B3u | 2 | 1.1520061 | 31.34768 | 252836.106 | 97.08 | | ^1B3u | 3 | 1.2877970 | 35.04274 | 282638.776 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5888174 | 16.02254 | 129230.473 | 98.84 | | ^3B3u | 2 | 1.0913396 | 29.69686 | 239521.346 | 99.15 | | ^3B3u | 3 | 1.2549127 | 34.14791 | 275421.496 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6134809 | 16.69366 | 134643.487 | 96.21 | | ^1B2u | 2 | 1.1520061 | 31.34768 | 252836.106 | 97.08 | | ^1B2u | 3 | 1.2877970 | 35.04274 | 282638.776 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5888174 | 16.02254 | 129230.473 | 98.84 | | ^3B2u | 2 | 1.0913396 | 29.69686 | 239521.346 | 99.15 | | ^3B2u | 3 | 1.2549127 | 34.14791 | 275421.496 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9567093 | 26.03338 | 209973.423 | 96.96 | | ^1B1g | 2 | 0.9602318 | 26.12924 | 210746.527 | 96.64 | | ^1B1g | 3 | 1.3509874 | 36.76224 | 296507.456 | 32.53 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9341282 | 25.41892 | 205017.430 | 99.12 | | ^3B1g | 2 | 0.9572412 | 26.04786 | 210090.158 | 98.99 | | ^3B1g | 3 | 1.3136937 | 35.74742 | 288322.432 | 3.09 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7118764 | 19.37114 | 156238.819 | 96.79 | | ^1B1u | 2 | 0.7549734 | 20.54387 | 165697.515 | 96.51 | | ^1B1u | 3 | 1.1686945 | 31.80180 | 256498.795 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6658133 | 18.11770 | 146129.132 | 99.16 | | ^3B1u | 2 | 0.6952495 | 18.91870 | 152589.626 | 99.05 | | ^3B1u | 3 | 1.1346491 | 30.87537 | 249026.695 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6403025 | 17.42352 | 140530.161 | 96.60 | | ^1B2g | 2 | 0.7948555 | 21.62912 | 174450.618 | 96.19 | | ^1B2g | 3 | 1.2744102 | 34.67847 | 279700.713 | 87.38 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6217028 | 16.91739 | 136447.998 | 98.99 | | ^3B2g | 2 | 0.7854485 | 21.37314 | 172386.022 | 98.87 | | ^3B2g | 3 | 1.2582353 | 34.23832 | 276150.717 | 96.07 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6403025 | 17.42352 | 140530.161 | 96.60 | | ^1B3g | 2 | 0.7948555 | 21.62912 | 174450.618 | 96.19 | | ^1B3g | 3 | 1.2744102 | 34.67847 | 279700.713 | 87.38 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6217028 | 16.91739 | 136447.998 | 98.99 | | ^3B3g | 2 | 0.7854485 | 21.37314 | 172386.022 | 98.87 | | ^3B3g | 3 | 1.2582353 | 34.23832 | 276150.717 | 96.07 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7118726 | 19.37104 | 156237.977 | 96.79 | | ^1Au | 2 | 0.7152995 | 19.46429 | 156990.082 | 96.93 | | ^1Au | 3 | 1.3410474 | 36.49176 | 294325.883 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6952523 | 18.91878 | 152590.235 | 99.05 | | ^3Au | 2 | 0.7173101 | 19.51900 | 157431.368 | 98.97 | | ^3Au | 3 | 1.2908370 | 35.12546 | 283305.973 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5143781535 2 ^1Ag -197.4066975764 3 ^1Ag -197.2188267083 1 ^3Ag -197.5771839668 2 ^3Ag -197.5404859636 3 ^3Ag -197.2903739062 1 ^1B3u -197.8611277371 2 ^1B3u -197.3226025356 3 ^1B3u -197.1868115798 1 ^3B3u -197.8857912422 2 ^3B3u -197.3832690450 3 ^3B3u -197.2196959260 1 ^1B2u -197.8611277371 2 ^1B2u -197.3226025356 3 ^1B2u -197.1868115798 1 ^3B2u -197.8857912422 2 ^3B2u -197.3832690450 3 ^3B2u -197.2196959260 1 ^1B1g -197.5178992917 2 ^1B1g -197.5143767695 3 ^1B1g -197.1236212209 1 ^3B1g -197.5404804578 2 ^3B1g -197.5173674068 3 ^3B1g -197.1609149359 1 ^1B1u -197.7627321636 2 ^1B1u -197.7196351755 3 ^1B1u -197.3059140945 1 ^3B1u -197.8087952890 2 ^3B1u -197.7793591091 3 ^3B1u -197.3399594892 1 ^1B2g -197.8343060784 2 ^1B2g -197.6797531016 3 ^1B2g -197.2001983786 1 ^3B2g -197.8529057804 2 ^3B2g -197.6891600934 3 ^3B2g -197.2163733504 1 ^1B3g -197.8343060784 2 ^1B3g -197.6797531016 3 ^1B3g -197.2001983786 1 ^3B3g -197.8529057804 2 ^3B3g -197.6891600934 3 ^3B3g -197.2163733504 1 ^1Au -197.7627360011 2 ^1Au -197.7593091582 3 ^1Au -197.1335611993 1 ^3Au -197.7793563363 2 ^3Au -197.7572985102 3 ^3Au -197.1837716054 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7964.805 2022.298 Date and time (Linux) : Wed Oct 9 12:08:36 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 12 minutes 45 seconds Total wall time used in DALTON: 33 minutes 42 seconds Date and time (Linux) : Wed Oct 9 12:08:36 2019 Host name : nazare077.cluster