************************************************************************ *************** 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 11:44:55 2019 Host name : nazare073.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-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 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.00000000 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 1.0000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000 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: 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.640189 0.000000 1.000000 0.000000 IC 10.640189 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 47497.18 MHz ( 1.584335 cm-1) @ Nuclear repulsion energy : 40.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.35 seconds Total CPU time used in HERMIT: 0.36 seconds Total wall time used in HERMIT: 0.11 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 -26.398767 -2.018553 -0.749297 Huckel EHT eigenvalues for symmetry : 2 -0.863517 Huckel EHT eigenvalues for symmetry : 3 -0.863517 Huckel EHT eigenvalues for symmetry : 5 -26.399299 -1.359688 -0.444796 Huckel EHT eigenvalues for symmetry : 6 -0.596483 Huckel EHT eigenvalues for symmetry : 7 -0.596483 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:44:55 2019 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -198.268378809 3.43D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993176 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.600169917 7.82D-01 -3.32D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.988909 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.620210845 1.89D-01 -2.00D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994831 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.621882155 5.03D-02 -1.67D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992817 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.621996874 6.18D-03 -1.15D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993270 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.621998695 7.47D-04 -1.82D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993221 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.621998727 7.60D-05 -3.15D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993225 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.621998727 7.27D-06 -3.85D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993225 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.621998727 7.01D-07 -3.18D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.621998727076 7.01D-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 -26.38774730 -2.08224786 -0.90043637 0.68693571 0.86731859 1.93417417 2.84194484 3.32623054 4.32417766 6.66900430 7.00504200 8.70375024 9.20214037 10.83866582 13.80736564 22.28723368 2 B3u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841 7.15461022 8.80938329 9.14140873 3 B2u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841 7.15461022 8.80938329 9.14140873 4 B1g 1.93417417 6.66900430 8.70375024 5 B1u -26.38694307 -1.36812797 0.48370656 0.88748257 1.35852187 2.48765110 3.05583549 3.58988025 6.74942554 8.13172771 8.25124425 8.98555508 10.67908457 13.52735886 17.04738213 22.25917987 6 B2g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276 8.91707376 9.21676884 10.22655364 7 B3g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276 8.91707376 9.21676884 10.22655364 8 Au 2.48765110 8.13172771 8.98555508 E(LUMO) : 0.48370656 au (symmetry 5) - E(HOMO) : -0.55293039 au (symmetry 6) ------------------------------------------ gap : 1.03663695 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.153 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.621998727076 @ Nuclear repulsion: 40.500000000000 @ Electronic energy: -239.121998727076 @ Final gradient norm: 0.000000701186 Date and time (Linux) : Wed Oct 9 11:44:55 2019 Host name : nazare073.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7036 -0.0060 0.0028 0.0340 -0.0343 0.0000 -0.1936 2 F :s -0.0111 0.6274 0.2435 -0.2011 -0.0987 0.0000 -0.8899 3 F :s 0.0041 -0.0030 -0.0123 -0.5191 -0.0486 -0.0000 0.5619 4 F :s 0.0011 -0.0925 0.1695 2.0064 -0.0306 -0.0000 -0.8817 5 F :pz -0.0040 -0.2337 0.6554 -0.1274 0.0525 0.0000 0.3612 6 F :pz 0.0023 0.0180 -0.0071 -0.0956 0.8437 0.0000 -1.0895 7 F :pz 0.0013 0.0591 -0.0642 0.0755 -1.1409 0.0000 0.5599 8 F :dxx 0.0008 -0.0024 0.0022 -0.0501 0.0049 0.0035 0.0713 9 F :dyy 0.0008 -0.0024 0.0022 -0.0501 0.0049 -0.0035 0.0713 10 F :dzz 0.0009 0.0070 -0.0092 -0.0535 -0.0118 -0.0000 0.0483 11 F :dxx 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 -0.3258 0.6616 12 F :dyy 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 0.3258 0.6616 13 F :dzz 0.0014 0.0138 -0.0271 -0.3805 -0.0498 -0.0000 0.0081 14 F :fxxz 0.0000 0.0004 -0.0019 0.0032 -0.0588 0.0093 0.0716 15 F :fyyz 0.0000 0.0004 -0.0019 0.0032 -0.0588 -0.0093 0.0716 16 F :fzzz 0.0000 -0.0042 0.0034 0.0083 -0.0547 -0.0000 0.0684 Orbital 8 9 10 11 12 13 1 F :s -0.6600 -0.1265 -0.0000 0.0973 -0.0000 -0.1858 2 F :s -2.9719 -0.5904 -0.0000 0.0785 -0.0000 -0.5784 3 F :s 0.8072 0.0328 0.0000 -0.0690 0.0000 0.2554 4 F :s -0.2842 0.2797 0.0000 -0.2343 -0.0000 0.1119 5 F :pz -0.5778 2.4696 0.0000 0.6204 0.0000 -0.3772 6 F :pz 1.1877 -3.7082 0.0000 0.2024 -0.0000 3.5515 7 F :pz -0.1383 -0.2739 0.0000 -0.1932 -0.0000 -0.4432 8 F :dxx 0.1217 0.0092 0.0004 -0.1179 -0.4070 0.1638 9 F :dyy 0.1217 0.0092 -0.0004 -0.1179 0.4070 0.1638 10 F :dzz 0.1243 -0.0041 0.0000 0.2187 0.0000 -0.1581 11 F :dxx 0.5617 -0.0023 -0.0435 0.1489 0.1843 -0.0076 12 F :dyy 0.5617 -0.0023 0.0435 0.1489 -0.1843 -0.0076 13 F :dzz 0.8171 0.1961 -0.0000 -0.0969 0.0000 0.1118 14 F :fxxz -0.0882 0.2301 -0.3322 0.0514 0.0101 -0.6107 15 F :fyyz -0.0882 0.2301 0.3322 0.0514 -0.0101 -0.6107 16 F :fzzz -0.0681 0.3045 -0.0000 -0.2281 -0.0000 -0.4948 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433 2 F :px 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256 3 F :px -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951 4 F :dxz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410 5 F :dxz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021 6 F :fxxx -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455 7 F :fxyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455 8 F :fxzz 0.0047 0.0611 0.0041 -0.2982 0.4638 0.0000 -0.4726 Orbital 8 1 F :px 0.0476 2 F :px 0.2997 3 F :px -0.0529 4 F :dxz 0.7970 5 F :dxz -0.3615 6 F :fxxx -0.1037 7 F :fxyy -0.1037 8 F :fxzz 0.0566 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433 2 F :py 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256 3 F :py -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951 4 F :dyz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410 5 F :dyz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021 6 F :fxxy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455 7 F :fyyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455 8 F :fyzz 0.0047 0.0611 0.0041 -0.2982 0.4638 -0.0000 -0.4726 Orbital 8 1 F :py 0.0476 2 F :py 0.2997 3 F :py -0.0529 4 F :dyz 0.7970 5 F :dyz -0.3615 6 F :fxxy -0.1037 7 F :fyyy -0.1037 8 F :fyzz 0.0566 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0069 -0.0007 0.8140 2 F :dxy 0.6517 0.0871 -0.3686 3 F :fxyz -0.0186 0.6645 -0.0201 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7028 0.0038 0.0091 0.0322 0.1504 0.0000 -0.1274 2 F :s -0.0143 0.7094 -0.3453 0.1723 0.8126 0.0000 -0.5726 3 F :s 0.0051 0.0013 0.0050 -0.1891 0.8601 -0.0000 0.2634 4 F :s -0.0017 0.0683 -1.8880 -0.0584 -8.9282 -0.0000 2.2972 5 F :pz -0.0048 0.2038 0.4621 -0.7258 -0.2226 -0.0000 -0.8754 6 F :pz 0.0068 -0.0261 -0.0411 -0.2237 -0.0396 -0.0000 -0.0919 7 F :pz 0.0031 -0.0437 1.5027 1.1606 3.2734 -0.0000 -1.2102 8 F :dxx 0.0010 0.0016 -0.0066 -0.0203 0.0601 -0.0014 0.0383 9 F :dyy 0.0010 0.0016 -0.0066 -0.0203 0.0601 0.0014 0.0383 10 F :dzz 0.0009 -0.0023 0.0101 -0.0148 0.0769 -0.0000 0.0064 11 F :dxx 0.0020 0.0041 0.0210 -0.0899 0.6856 0.3908 -0.0486 12 F :dyy 0.0020 0.0041 0.0210 -0.0899 0.6856 -0.3908 -0.0486 13 F :dzz 0.0003 -0.0028 -0.0503 -0.3032 0.5761 0.0000 1.1093 14 F :fxxz -0.0003 0.0005 0.0067 0.0136 -0.0064 0.0041 -0.0241 15 F :fyyz -0.0003 0.0005 0.0067 0.0136 -0.0064 -0.0041 -0.0241 16 F :fzzz -0.0000 0.0013 0.0156 0.0313 0.0146 -0.0000 -0.0911 Orbital 8 9 10 11 12 1 F :s -0.4689 0.0668 -0.0000 0.0475 -0.0000 2 F :s -2.3050 0.3283 -0.0000 0.3460 -0.0000 3 F :s 1.2625 -0.5005 -0.0000 -0.0264 0.0000 4 F :s -5.5281 -0.0454 0.0000 1.8783 -0.0000 5 F :pz 0.0224 -2.4646 0.0000 0.6403 -0.0000 6 F :pz -0.1471 5.5393 -0.0000 0.1591 0.0000 7 F :pz 1.7441 0.8628 -0.0000 -1.2805 0.0000 8 F :dxx 0.1433 -0.0300 0.1295 0.1496 0.3944 9 F :dyy 0.1433 -0.0300 -0.1295 0.1496 -0.3944 10 F :dzz 0.1329 -0.0690 -0.0000 -0.3416 0.0000 11 F :dxx 1.1824 -0.2288 -0.0165 -0.2655 -0.2475 12 F :dyy 1.1824 -0.2288 0.0165 -0.2655 0.2475 13 F :dzz 0.8496 -1.1919 -0.0000 0.6260 -0.0000 14 F :fxxz 0.0065 -0.1125 -0.3604 -0.1434 0.1407 15 F :fyyz 0.0065 -0.1125 0.3604 -0.1434 -0.1407 16 F :fzzz -0.0029 -0.3652 -0.0000 -0.3704 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927 2 F :px 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908 3 F :px 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516 4 F :dxz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327 5 F :dxz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464 6 F :fxxx 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867 7 F :fxyy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867 8 F :fxzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359 Orbital 8 1 F :px -0.7449 2 F :px 2.2114 3 F :px 0.2233 4 F :dxz 0.2912 5 F :dxz -0.9890 6 F :fxxx -0.3399 7 F :fxyy -0.3399 8 F :fxzz 0.4273 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927 2 F :py 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908 3 F :py 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516 4 F :dyz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327 5 F :dyz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464 6 F :fxxy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867 7 F :fyyy 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867 8 F :fyzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359 Orbital 8 1 F :py -0.7449 2 F :py 2.2114 3 F :py 0.2233 4 F :dyz 0.2912 5 F :dyz -0.9890 6 F :fxxy -0.3399 7 F :fyyy -0.3399 8 F :fyzz 0.4273 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0028 -0.2590 -0.7888 2 F :dxy 0.7816 0.0331 0.4951 3 F :fxyz 0.0081 0.7207 -0.2813 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 11:44:55 2019 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | 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 -26.3877 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3869 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 : -199.1099058459914204 Iter. 1: Coupled cluster CC2 energy : -199.1098779146983304 Iter. 2: Coupled cluster CC2 energy : -199.1125993589330392 Iter. 3: Coupled cluster CC2 energy : -199.1128001696303329 Iter. 4: Coupled cluster CC2 energy : -199.1127646745788695 Iter. 5: Coupled cluster CC2 energy : -199.1127667804065311 Iter. 6: Coupled cluster CC2 energy : -199.1127682730799222 Iter. 7: Coupled cluster CC2 energy : -199.1127682103455925 Iter. 8: Coupled cluster CC2 energy : -199.1127682073690153 CC2 energy converged to within 0.10D-07 is -199.112768207369 Final 2-norm of the CC vector function: 1.06389797D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6219987271 Total MP2 energy: -199.1099058460 Total CC2 energy: -199.1127682074 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0560172843 28.7356920546 2 1.1251292956 30.6163255498 3 1.1679717009 31.7821266996 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.056750923099798 @@ 1 2 -197.987638911720808 @@ 1 3 -197.944796506467156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3474 % Double Excitation Contribution : 2.6526 % ||T1||/||T2|| : 6.0580 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 | | -0.689402 | | 7 7 | 1 1 | 62 | | 0.689402 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.033864 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.033864 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.036029 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.036029 | | 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | 0.035293 | | 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.035293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3527 % Double Excitation Contribution : 3.6473 % ||T1||/||T2|| : 5.1398 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 | | -0.380984 | | 6 6 | 1 1 | 55 | | 0.602633 | | 7 7 | 1 1 | 62 | | 0.602633 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.053384 | | 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | -0.039330 | | 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.039330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7989 % Double Excitation Contribution : 3.2011 % ||T1||/||T2|| : 5.4990 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 | | 0.867146 | | 2 2 | 1 1 | 27 | | -0.203959 | | 3 3 | 1 1 | 34 | | -0.203959 | | 6 6 | 1 1 | 55 | | 0.218306 | | 7 7 | 1 1 | 62 | | 0.218306 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.041872 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.041872 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.039942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035783 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9800554627 26.6686657425 2 1.0275335001 27.9606088585 3 1.1211865004 30.5090366341 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.132712744673682 @@ 1 2 -198.085234707316744 @@ 1 3 -197.991581706942128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3280 % Double Excitation Contribution (+/-): 0.3110 % / 0.3609 % ||T1||/||T2|| : 12.1580 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 | | 0.214825 | | 2 2 | 1 1 | 27 | | 0.224591 | | 3 3 | 1 1 | 34 | | 0.224591 | | 6 6 | 1 1 | 55 | | 0.634953 | | 7 7 | 1 1 | 62 | | 0.634953 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.022565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1086 % Double Excitation Contribution (+/-): 0.2801 % / 0.6113 % ||T1||/||T2|| : 10.5444 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 | | 0.682215 | | 7 7 | 1 1 | 62 | | -0.682215 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.028296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9959 % Double Excitation Contribution (+/-): 0.3353 % / 0.6688 % ||T1||/||T2|| : 9.9296 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 | | 0.945370 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.023149 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.021075 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.021075 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.026067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020041 ******************************************************************************* -------------------------- 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. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5021571150 13.6643901907 2 0.8855961607 24.0982973831 3 1.1313653229 30.7860164832 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.610611092343646 @@ 2 2 -198.227172046688509 @@ 2 3 -197.981402884472004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4873 % Double Excitation Contribution : 2.5127 % ||T1||/||T2|| : 6.2288 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 | | 0.931493 | | 5 6 | 2 1 | 39 | | -0.314049 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.034967 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.048565 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.033812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197471 Printed all double excitations greater than 0.031703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4667 % Double Excitation Contribution : 3.5333 % ||T1||/||T2|| : 5.2251 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 | | 0.299313 | | 5 6 | 2 1 | 39 | | 0.926135 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.038916 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.053060 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046653 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196435 Printed all double excitations greater than 0.037594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4896 % Double Excitation Contribution : 4.5104 % ||T1||/||T2|| : 4.6012 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 | | 0.968982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.052380 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.046539 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.058299 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.060421 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.074520 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.048565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.042476 ******************************************************************************* -------------------------- 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. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4418518882 12.0234014940 2 0.8613211936 23.4377419266 3 1.0989564443 29.9041260364 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.670916319157925 @@ 2 2 -198.251447013793211 @@ 2 3 -198.013811763049176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1847 % Double Excitation Contribution (+/-): 0.2476 % / 0.5677 % ||T1||/||T2|| : 11.0296 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 | | 0.923566 | | 5 6 | 2 1 | 39 | | -0.357763 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023629 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.019449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8222 % Double Excitation Contribution (+/-): 0.3760 % / 0.8018 % ||T1||/||T2|| : 9.1599 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 | | 0.340695 | | 5 6 | 2 1 | 39 | | 0.915729 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022922 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023236 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.024955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4594 % Double Excitation Contribution (+/-): 0.5253 % / 1.0153 % ||T1||/||T2|| : 7.9944 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 | | 0.960333 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.033961 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.026740 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.027791 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.029516 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.036705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024824 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5021571150 13.6643901907 2 0.8855961607 24.0982973831 3 1.1313653229 30.7860164832 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.610611092343646 @@ 3 2 -198.227172046688509 @@ 3 3 -197.981402884472004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4873 % Double Excitation Contribution : 2.5127 % ||T1||/||T2|| : 6.2288 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 | | 0.931493 | | 5 7 | 2 1 | 42 | | -0.314049 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.048565 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.033812 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.034967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197471 Printed all double excitations greater than 0.031703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4667 % Double Excitation Contribution : 3.5333 % ||T1||/||T2|| : 5.2251 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 | | 0.299313 | | 5 7 | 2 1 | 42 | | 0.926135 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046653 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.053060 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.038916 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196435 Printed all double excitations greater than 0.037594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4896 % Double Excitation Contribution : 4.5104 % ||T1||/||T2|| : 4.6012 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 | | 0.968982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.052380 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.046539 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.048565 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.058299 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.060421 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.074520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.042476 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4418518882 12.0234014940 2 0.8613211936 23.4377419266 3 1.0989564443 29.9041260364 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.670916319157925 @@ 3 2 -198.251447013793211 @@ 3 3 -198.013811763049176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1847 % Double Excitation Contribution (+/-): 0.2476 % / 0.5677 % ||T1||/||T2|| : 11.0296 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 | | 0.923566 | | 5 7 | 2 1 | 42 | | -0.357763 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023629 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.019449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8222 % Double Excitation Contribution (+/-): 0.3760 % / 0.8018 % ||T1||/||T2|| : 9.1599 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 | | 0.340695 | | 5 7 | 2 1 | 42 | | 0.915729 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023236 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022922 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.024955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4594 % Double Excitation Contribution (+/-): 0.5253 % / 1.0153 % ||T1||/||T2|| : 7.9944 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 | | 0.960333 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.026740 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.033961 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.027791 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.029516 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.036705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024824 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0524020146 28.6373155630 2 1.0560174756 28.7356972623 3 1.2440282121 33.8517296475 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.060366192754657 @@ 4 2 -198.056750731719802 @@ 4 3 -197.868739995267447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2090 % Double Excitation Contribution : 2.7910 % ||T1||/||T2|| : 5.9016 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 | | 0.686342 | | 7 6 | 1 1 | 24 | | -0.686336 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | 0.034730 | | 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | -0.034731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.033413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9991 % Double Excitation Contribution : 3.0009 % ||T1||/||T2|| : 5.6853 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 | | 0.688167 | | 7 6 | 1 1 | 24 | | 0.688167 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.037638 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.037638 | | 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.035231 | | 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | -0.035231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4808 % Double Excitation Contribution : 4.5192 % ||T1||/||T2|| : 4.5965 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 | | 0.684634 | | 3 2 | 1 1 | 7 | | 0.684650 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.044474 | | 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.054449 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.045407 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.044471 | | 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.054449 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.045407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042517 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0275332253 27.9606013832 2 1.0534639952 28.6662135255 3 1.2318400925 33.5200740420 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.085234982030642 @@ 4 2 -198.059304212142308 @@ 4 3 -197.880928114879652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1086 % Double Excitation Contribution (+/-): 0.2801 % / 0.6113 % ||T1||/||T2|| : 10.5443 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 | | 0.682215 | | 7 6 | 1 1 | 24 | | 0.682214 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005429 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004496 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005100 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006815 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004875 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005429 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006815 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004875 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005100 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004798 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004365 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005414 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004497 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005414 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004798 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004365 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004220 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006833 | | 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004403 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.006464 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.006464 | | 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004403 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006833 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008054 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004662 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011656 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012157 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005040 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008082 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003951 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (+) 4523 | 0.003847 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.004511 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005285 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.007841 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007561 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009315 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.014969 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013466 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013327 | | 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.003781 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005089 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004662 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013466 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008054 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008082 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003951 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (+) 4999 | 0.003847 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.004511 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005089 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005285 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.007841 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007561 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009315 | | 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.003781 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013327 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.014969 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011656 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012157 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005040 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006511 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006511 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.005742 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008656 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004696 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.004013 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007276 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.005742 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008656 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004696 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | -0.004013 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.008133 | | 6 5 3 1 | 4 13 1 1 | 17 13 | (-) 8809 | 0.003878 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007276 | | 6 5 3 1 | 6 12 1 2 | 19 26 | (-) 9292 | 0.003878 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012157 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.011626 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.015477 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016544 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.003866 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012115 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008329 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004762 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012157 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.011626 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.015477 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016544 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.003865 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009939 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006973 | | 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004230 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.008133 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009939 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006973 | | 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004230 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012115 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008329 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004762 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.005645 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.003777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9638 % Double Excitation Contribution (+/-): 0.3193 % / 0.7169 % ||T1||/||T2|| : 9.7726 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 | | -0.692828 | | 7 6 | 1 1 | 24 | | 0.692830 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | -0.005564 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.006015 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.005569 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | -0.005036 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | -0.007201 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.005036 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005564 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.007201 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005036 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005036 | | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1651 | 0.004513 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004949 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004475 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.004475 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.006015 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.005569 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | -0.004475 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | 0.004949 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004475 | | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.006014 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.005569 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.005569 | | 8 5 6 6 | 3 5 1 1 | 40 42 | (-) 2254 | 0.004260 | | 8 5 6 6 | 1 6 1 1 | 38 43 | (+) 2306 | 0.004410 | | 8 5 6 6 | 2 6 1 1 | 39 43 | (-) 2307 | 0.004260 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007367 | | 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004807 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.008255 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.008255 | | 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | -0.004806 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.007367 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008590 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004781 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012622 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012713 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005243 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008310 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.004626 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005451 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008083 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007790 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009594 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018009 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014331 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014637 | | 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.004151 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005681 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | -0.004781 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | -0.014330 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.008590 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | -0.008309 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004626 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | -0.005681 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | 0.005451 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | -0.008083 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007790 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009594 | | 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | -0.004151 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.014637 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018009 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012622 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | -0.012713 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | 0.005243 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006870 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | -0.006870 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.006099 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.009138 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004981 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.004211 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007650 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | 0.006099 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | -0.009138 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | 0.004981 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004211 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | -0.010215 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | -0.007650 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.013078 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.012586 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.016483 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017557 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.013164 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008875 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004999 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.013078 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.012585 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | 0.016483 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | -0.017557 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | -0.010733 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.007284 | | 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | -0.004084 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.010215 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.010733 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007284 | | 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004084 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | -0.013164 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.008876 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | -0.004999 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007252 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.004868 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004387 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.007252 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.004868 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.004387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.004072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2777 % Double Excitation Contribution (+/-): 0.5953 % / 1.1270 % ||T1||/||T2|| : 7.5540 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 | | 0.682666 | | 3 2 | 1 1 | 7 | | 0.682560 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.027862 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.027867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026247 ******************************************************************************* -------------------------- 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 0.8796378291 23.9361629339 2 0.8824504157 24.0126973090 3 0.9910501781 26.9678471688 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.233130378244823 @@ 5 2 -198.230317791627328 @@ 5 3 -198.121718029226400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9826 % Double Excitation Contribution : 3.0174 % ||T1||/||T2|| : 5.6693 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 | | 0.511801 | | 3 7 | 1 1 | 63 | | 0.511801 | | 5 1 | 1 2 | 15 | | 0.627531 | | 5 1 | 2 2 | 16 | | -0.202255 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040344 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040344 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.044699 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.042118 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.042118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.034742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0456 % Double Excitation Contribution : 2.9544 % ||T1||/||T2|| : 5.7313 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 | | 0.694761 | | 3 7 | 1 1 | 63 | | -0.694761 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.036611 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | 0.036611 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.056806 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.056806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6209 % Double Excitation Contribution : 3.3791 % ||T1||/||T2|| : 5.3473 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 | | -0.449071 | | 3 7 | 1 1 | 63 | | -0.449071 | | 5 1 | 1 2 | 15 | | 0.726288 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057040 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.040173 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036765 ******************************************************************************* -------------------------- 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 0.7968278237 21.6827880592 2 0.8278841168 22.5278727841 3 0.8610625686 23.4307043827 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.315940383695960 @@ 5 2 -198.284884090547735 @@ 5 3 -198.251705638778446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3582 % Double Excitation Contribution (+/-): 0.1948 % / 0.4469 % ||T1||/||T2|| : 12.4424 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 | | 0.906519 | | 5 1 | 2 2 | 16 | | -0.389492 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003359 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004193 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.007296 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.005135 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004003 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005913 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.003480 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.006580 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006217 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004167 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004167 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013623 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.014627 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004466 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.006416 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005838 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004232 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.010062 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.010062 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014262 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007009 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.004929 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.004929 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.005165 | | 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.003352 | | 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.003352 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005352 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005913 | | 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.005103 | | 6 1 2 1 | 3 2 1 2 | 31 15 | (+) 997 | 0.003449 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009603 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006627 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.005759 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.004883 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008233 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009832 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004132 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004861 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005219 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (+) 1279 | -0.003440 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003313 | | 1 1 5 1 | 1 1 1 1 | 43 1 | (+) 43 | -0.003364 | | 1 1 5 1 | 13 1 1 1 | 55 1 | (+) 55 | 0.003684 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.005759 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.004883 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003716 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008233 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009832 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004132 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004861 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005219 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (+) 1286 | -0.003440 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003313 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004002 | | 2 1 6 1 | 7 1 1 1 | 62 1 | (+) 62 | 0.003684 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003737 | | 2 1 6 1 | 5 1 1 2 | 60 14 | (+) 957 | -0.003447 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004002 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003775 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.007083 | | 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004675 | | 3 1 7 1 | 6 3 1 2 | 68 16 | (-) 1103 | -0.003422 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.006281 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.006281 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009954 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003318 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004193 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003781 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.003538 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009794 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012956 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.004807 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004193 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003781 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.003538 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009794 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012956 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.004807 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.003923 | | 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | -0.003588 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003586 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005564 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.004212 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005808 | | 6 1 1 2 | 1 3 2 1 | 8 17 | (+) 5564 | 0.003804 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.005416 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.007130 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008443 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004568 | | 2 6 5 5 | 7 4 1 1 | 38 34 | (+) 6512 | 0.003401 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003640 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003640 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.003923 | | 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | -0.003588 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003586 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005564 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.004212 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005808 | | 7 1 1 3 | 1 3 2 1 | 8 20 | (+) 8642 | 0.003804 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.005416 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.007130 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008443 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004568 | | 4 7 6 5 | 3 4 1 1 | 41 34 | (+) 9431 | 0.003401 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003640 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1574 % Double Excitation Contribution (+/-): 0.3372 % / 0.5054 % ||T1||/||T2|| : 10.8479 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 | | 0.688471 | | 3 7 | 1 1 | 63 | | 0.688471 | +-----------------------------------------------------------------------------+ | 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.019107 | | 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.019107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0165 % Double Excitation Contribution (+/-): 0.3244 % / 0.6591 % ||T1||/||T2|| : 10.0338 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 | | 0.699678 | | 3 7 | 1 1 | 63 | | -0.699678 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.022643 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.022643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019834 ******************************************************************************* -------------------------- 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 0.7609691035 20.7070226476 2 0.8555038003 23.2794426040 3 0.9540722056 25.9616253514 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.351799103856507 @@ 6 2 -198.257264407033432 @@ 6 3 -198.158696001739003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7587 % Double Excitation Contribution : 3.2413 % ||T1||/||T2|| : 5.4636 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 | | 0.973091 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.037668 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051050 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.048845 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044179 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038181 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.050787 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.041290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3630 % Double Excitation Contribution : 3.6370 % ||T1||/||T2|| : 5.1474 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 | | 0.922878 | | 5 2 | 2 1 | 16 | | -0.303311 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.067150 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.051605 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.047214 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.043892 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7901 % Double Excitation Contribution : 3.2099 % ||T1||/||T2|| : 5.4912 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 | | 0.966115 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.036123 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.049654 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.039614 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.052872 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.044203 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042234 | | 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.036695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035832 ******************************************************************************* -------------------------- 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 0.7418396691 20.1864842581 2 0.8029963814 21.8506430532 3 0.9450788211 25.7169029098 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.370928538267151 @@ 6 2 -198.309771825979880 @@ 6 3 -198.167689386263163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9280 % Double Excitation Contribution (+/-): 0.3618 % / 0.7101 % ||T1||/||T2|| : 9.6066 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 | | 0.981746 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025320 | | 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.023462 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021641 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.022937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9329 % Double Excitation Contribution (+/-): 0.2988 % / 0.7683 % ||T1||/||T2|| : 9.6285 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 | | 0.914953 | | 5 2 | 2 1 | 16 | | -0.359575 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.031924 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.024331 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.022677 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.020951 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.024552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9056 % Double Excitation Contribution (+/-): 0.3558 % / 0.7386 % ||T1||/||T2|| : 9.5065 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 | | 0.980137 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024461 | | 6 1 1 1 | 2 7 2 2 | 9 20 | (+) 4761 | 0.023055 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.025005 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.022216 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020923 ******************************************************************************* -------------------------- 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 0.7609691035 20.7070226476 2 0.8555038003 23.2794426040 3 0.9540722056 25.9616253514 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.351799103856507 @@ 7 2 -198.257264407033432 @@ 7 3 -198.158696001739003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7587 % Double Excitation Contribution : 3.2413 % ||T1||/||T2|| : 5.4636 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 | | 0.973091 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.037668 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051050 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.048845 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038181 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044179 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.041290 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.050787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3630 % Double Excitation Contribution : 3.6370 % ||T1||/||T2|| : 5.1474 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 | | 0.922878 | | 5 3 | 2 1 | 19 | | -0.303311 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.067150 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.047214 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.051605 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052510 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.043892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7901 % Double Excitation Contribution : 3.2099 % ||T1||/||T2|| : 5.4912 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 | | 0.966115 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.036123 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.049654 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.039614 | | 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.036695 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042234 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.044203 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.052872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035832 ******************************************************************************* -------------------------- 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 0.7418396691 20.1864842581 2 0.8029963814 21.8506430532 3 0.9450788211 25.7169029098 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.370928538267151 @@ 7 2 -198.309771825979851 @@ 7 3 -198.167689386263163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9280 % Double Excitation Contribution (+/-): 0.3618 % / 0.7101 % ||T1||/||T2|| : 9.6066 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 | | 0.981746 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025320 | | 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.023462 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021641 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.022937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9329 % Double Excitation Contribution (+/-): 0.2988 % / 0.7683 % ||T1||/||T2|| : 9.6285 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 | | 0.914953 | | 5 3 | 2 1 | 19 | | -0.359575 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.031924 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.024331 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.022677 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.024552 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.020951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9056 % Double Excitation Contribution (+/-): 0.3558 % / 0.7386 % ||T1||/||T2|| : 9.5065 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 | | 0.980137 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024461 | | 1 1 7 1 | 10 10 1 2 | 51 23 | (+) 6963 | 0.023055 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021410 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.022216 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.025005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020923 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8824502365 24.0126924311 2 0.8832789145 24.0352419083 3 1.4172000765 38.5639757828 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.230317970887938 @@ 8 2 -198.229489292821512 @@ 8 3 -197.695568130912449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0457 % Double Excitation Contribution : 2.9543 % ||T1||/||T2|| : 5.7314 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 | | 0.694774 | | 3 6 | 1 1 | 24 | | 0.694749 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.036612 | | 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.036613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.034376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1582 % Double Excitation Contribution : 2.8418 % ||T1||/||T2|| : 5.8471 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 | | -0.694844 | | 3 6 | 1 1 | 24 | | 0.694852 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.036529 | | 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | 0.036529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197138 Printed all double excitations greater than 0.033716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4798 % Double Excitation Contribution : 4.5202 % ||T1||/||T2|| : 4.5960 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 | | 0.689764 | | 7 2 | 1 1 | 7 | | 0.689706 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.053520 | | 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.053525 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.043056 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.043059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195428 Printed all double excitations greater than 0.042521 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8610637528 23.4307366072 2 0.8844101428 24.0660241961 3 1.4041979690 38.2101704408 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.251704454550747 @@ 8 2 -198.228358064525509 @@ 8 3 -197.708570238386585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0165 % Double Excitation Contribution (+/-): 0.3244 % / 0.6590 % ||T1||/||T2|| : 10.0340 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 | | 0.699679 | | 3 6 | 1 1 | 24 | | 0.699678 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009391 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009391 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004318 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.004318 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005146 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005146 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018024 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018024 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006236 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005797 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006236 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005796 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013107 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.013107 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004112 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.006524 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.007253 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004112 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.006523 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007253 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009418 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007739 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006172 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007739 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009418 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007810 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007810 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011604 | | 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | -0.004157 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009359 | | 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | -0.004157 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014408 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005200 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009061 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007398 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007775 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009359 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004401 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004401 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011604 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004020 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004633 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005162 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005162 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.004021 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004633 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007398 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007775 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007590 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009061 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.006319 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013566 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016971 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005546 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005142 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007406 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005070 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005428 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005394 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005188 | | 1 7 6 5 | 5 2 1 1 | 43 32 | (+) 4270 | -0.004029 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004580 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004792 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004200 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004902 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007181 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004752 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.006319 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.013566 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016971 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005546 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007407 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005070 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005142 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005393 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005188 | | 4 6 6 5 | 2 2 1 1 | 40 32 | (+) 7183 | -0.004029 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004580 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005428 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004200 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004902 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004792 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004752 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006172 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007590 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004949 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011761 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.005989 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004052 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004425 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004749 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.007772 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006978 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007509 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.015334 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012559 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014409 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.013384 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005200 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006010 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004949 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012559 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.005989 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004052 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.004425 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004749 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.007773 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006978 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007509 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006010 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013384 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.015335 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.003967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9257 % Double Excitation Contribution (+/-): 0.3516 % / 0.7227 % ||T1||/||T2|| : 9.5961 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 | | -0.701173 | | 3 6 | 1 1 | 24 | | 0.701175 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009581 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009581 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004393 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004393 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005257 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005256 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018445 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.018445 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006811 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006410 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006811 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006409 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013510 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.013510 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004176 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007011 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.007768 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004176 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.007011 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.007769 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009708 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.007947 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006520 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007948 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009708 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007965 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007965 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.013902 | | 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | -0.004219 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.010821 | | 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | 0.004219 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015381 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005868 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009284 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007964 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.008020 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.010821 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004914 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004232 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.004914 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.013902 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004665 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004205 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005279 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005279 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | 0.004665 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | 0.004205 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007964 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.008020 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007783 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.009284 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.006453 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013948 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.017389 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005623 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005139 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.007557 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005139 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004630 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.005483 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.005262 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004630 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004847 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004392 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004847 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.005552 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.005427 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004365 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.006453 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.013948 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.017389 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005623 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007558 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005139 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005139 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005483 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005262 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004630 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004630 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.004392 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.004847 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.004847 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.004365 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.006520 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007783 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005003 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011949 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006069 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004475 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004829 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.007897 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.007082 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007623 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.015789 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004233 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015029 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015381 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.013817 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005868 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006091 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.005004 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.015030 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.006069 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004475 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.004829 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.007897 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.007082 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007623 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.006091 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.013817 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.015789 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.004146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3162 % Double Excitation Contribution (+/-): 0.5702 % / 1.1136 % ||T1||/||T2|| : 7.6413 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 | | 0.698408 | | 7 2 | 1 1 | 7 | | 0.698478 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.027132 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.027130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025952 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 : -199.1127682073690153 Iter. 1: Coupled cluster CCSD energy : -199.1107018916039806 Iter. 2: Coupled cluster CCSD energy : -199.1159949666316322 Iter. 3: Coupled cluster CCSD energy : -199.1163006425923072 Iter. 4: Coupled cluster CCSD energy : -199.1163342520221988 Iter. 5: Coupled cluster CCSD energy : -199.1163437217211083 Iter. 6: Coupled cluster CCSD energy : -199.1163404389701554 Iter. 7: Coupled cluster CCSD energy : -199.1163397214805570 Iter. 8: Coupled cluster CCSD energy : -199.1163395992770404 Iter. 9: Coupled cluster CCSD energy : -199.1163395695800205 Iter. 10: Coupled cluster CCSD energy : -199.1163395655669888 CCSD energy converged to within 0.10D-07 is -199.116339565567 Final 2-norm of the CC vector function: 2.34263809D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6219987271 Total RSTAR energy: -199.1127682074 Total CCSD energy: -199.1163395656 +--------------------------------------------+ ! 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 1.0551217122 28.7113222998 2 1.1218200576 30.5262766025 3 1.1705248065 31.8516002381 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.061217853336245 @@ 1 2 -197.994519507940680 @@ 1 3 -197.945814759024898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0082 % Double Excitation Contribution : 3.9918 % ||T1||/||T2|| : 4.9042 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 | | -0.680728 | | 7 7 | 1 1 | 62 | | 0.680728 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.040411 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.040411 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.048793 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.056369 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.048793 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.056369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195968 Printed all double excitations greater than 0.039959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6758 % Double Excitation Contribution : 10.3242 % ||T1||/||T2|| : 2.9472 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 | | -0.428860 | | 5 5 | 1 1 | 41 | | -0.280179 | | 6 6 | 1 1 | 55 | | 0.545782 | | 7 7 | 1 1 | 62 | | 0.545782 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.132232 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.115625 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.132232 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.115625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.189395 Printed all double excitations greater than 0.064263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2499 % Double Excitation Contribution : 4.7501 % ||T1||/||T2|| : 4.4779 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 | | 0.855944 | | 6 6 | 1 1 | 55 | | 0.238296 | | 7 7 | 1 1 | 62 | | 0.238296 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.056363 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.052346 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.056363 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.052346 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.044255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.195192 Printed all double excitations greater than 0.043590 -------------------------- 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 0.9793528462 26.6495465757 2 1.0286187158 27.9901390807 3 1.1207986421 30.4984824711 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.136986719344662 @@ 1 2 -198.087720849783778 @@ 1 3 -197.995540923506383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3433 % Double Excitation Contribution (+/-): 0.2971 % / 0.3596 % ||T1||/||T2|| : 12.2996 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 | | 0.218235 | | 2 2 | 1 1 | 27 | | 0.240590 | | 3 3 | 1 1 | 34 | | 0.240590 | | 6 6 | 1 1 | 55 | | 0.627630 | | 7 7 | 1 1 | 62 | | 0.627630 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.022337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1409 % Double Excitation Contribution (+/-): 0.2142 % / 0.6449 % ||T1||/||T2|| : 10.7424 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 | | 0.676417 | | 7 7 | 1 1 | 62 | | -0.676417 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.029595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9903 % Double Excitation Contribution (+/-): 0.2624 % / 0.7472 % ||T1||/||T2|| : 9.9017 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 | | 0.942170 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.021237 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.020676 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.020676 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.026694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020096 ******************************************************************************* -------------------------- 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 0.5025172112 13.6741889054 2 0.8884909596 24.1770688686 3 1.1348798581 30.8816518508 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.613822354393392 @@ 2 2 -198.227848605972696 @@ 2 3 -197.981459707471998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1131 % Double Excitation Contribution : 2.8869 % ||T1||/||T2|| : 5.7999 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 | | 0.926475 | | 5 6 | 2 1 | 39 | | -0.322161 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.043047 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.050577 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.037397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197092 Printed all double excitations greater than 0.033982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0405 % Double Excitation Contribution : 3.9595 % ||T1||/||T2|| : 4.9250 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 | | 0.310086 | | 5 6 | 2 1 | 39 | | 0.918243 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.044306 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.063871 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.049583 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.050553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8973 % Double Excitation Contribution : 5.1027 % ||T1||/||T2|| : 4.3125 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 | | 0.963395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.052832 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.049963 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.055055 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.078879 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.084011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045179 ******************************************************************************* -------------------------- 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 0.4402673410 11.9802837698 2 0.8631796531 23.4883131827 3 1.1010408520 29.9608456536 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.676072224611232 @@ 2 2 -198.253159912468192 @@ 2 3 -198.015298713604523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1098 % Double Excitation Contribution (+/-): 0.2085 % / 0.6817 % ||T1||/||T2|| : 10.5513 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 | | 0.919065 | | 5 6 | 2 1 | 39 | | -0.367390 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.019592 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.024901 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.023390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7942 % Double Excitation Contribution (+/-): 0.2987 % / 0.9071 % ||T1||/||T2|| : 9.0516 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 | | 0.353309 | | 5 6 | 2 1 | 39 | | 0.907200 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.022216 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.025836 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.022487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3677 % Double Excitation Contribution (+/-): 0.4468 % / 1.1855 % ||T1||/||T2|| : 7.7629 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 | | 0.953064 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.031153 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.029218 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030953 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.039363 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.042412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025552 ******************************************************************************* -------------------------- 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 0.5025172112 13.6741889054 2 0.8884909596 24.1770688686 3 1.1348798581 30.8816518508 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.613822354393392 @@ 3 2 -198.227848605972667 @@ 3 3 -197.981459707471998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1131 % Double Excitation Contribution : 2.8869 % ||T1||/||T2|| : 5.7999 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 | | 0.926475 | | 5 7 | 2 1 | 42 | | -0.322161 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.050577 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.037397 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.043047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197092 Printed all double excitations greater than 0.033982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0405 % Double Excitation Contribution : 3.9595 % ||T1||/||T2|| : 4.9250 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 | | 0.310086 | | 5 7 | 2 1 | 42 | | 0.918243 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.044306 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.049583 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.063871 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.050553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8973 % Double Excitation Contribution : 5.1027 % ||T1||/||T2|| : 4.3125 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 | | 0.963395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.052832 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.049963 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.055055 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.078879 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.084011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045179 ******************************************************************************* -------------------------- 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 0.4402673410 11.9802837698 2 0.8631796531 23.4883131827 3 1.1010408520 29.9608456536 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.676072224611232 @@ 3 2 -198.253159912468192 @@ 3 3 -198.015298713604551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1098 % Double Excitation Contribution (+/-): 0.2085 % / 0.6817 % ||T1||/||T2|| : 10.5513 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 | | 0.919065 | | 5 7 | 2 1 | 42 | | -0.367390 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.024901 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.019592 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.023390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7942 % Double Excitation Contribution (+/-): 0.2987 % / 0.9071 % ||T1||/||T2|| : 9.0516 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 | | 0.353309 | | 5 7 | 2 1 | 42 | | 0.907200 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.025836 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.022216 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.022487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3677 % Double Excitation Contribution (+/-): 0.4468 % / 1.1855 % ||T1||/||T2|| : 7.7629 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 | | 0.953064 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.029218 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.031153 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030953 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.039363 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.042412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025552 ******************************************************************************* -------------------------- 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 1.0542786879 28.6883824419 2 1.0551220610 28.7113317915 3 1.1899026320 32.3788976917 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.062060877628511 @@ 4 2 -198.061217504521153 @@ 4 3 -197.926436933569875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0470 % Double Excitation Contribution : 2.9530 % ||T1||/||T2|| : 5.7327 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 | | 0.680829 | | 7 6 | 1 1 | 24 | | -0.680829 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.035408 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035408 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035408 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.035408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1305 % Double Excitation Contribution : 4.8695 % ||T1||/||T2|| : 4.4200 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 | | 0.677610 | | 7 6 | 1 1 | 24 | | 0.677610 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.097138 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.056111 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.056111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8427 % Double Excitation Contribution : 96.1573 % ||T1||/||T2|| : 0.1999 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 | | 0.111612 | | 3 2 | 1 1 | 7 | | 0.111612 | | 6 7 | 1 1 | 31 | | 0.081582 | | 7 6 | 1 1 | 24 | | 0.081582 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.818301 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.320816 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.320816 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.213193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.039205 Printed all double excitations greater than 0.196120 ******************************************************************************* -------------------------- 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 1.0286182240 27.9901256979 2 1.0515347417 28.6137158675 3 1.1583711387 31.5208821141 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.087721341594801 @@ 4 2 -198.064804823831167 @@ 4 3 -197.957968426823186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1409 % Double Excitation Contribution (+/-): 0.2143 % / 0.6449 % ||T1||/||T2|| : 10.7424 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 | | 0.676416 | | 7 6 | 1 1 | 24 | | 0.676417 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005827 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004378 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005406 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.004965 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004907 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005827 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.004965 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004907 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005406 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005866 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004465 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005957 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004378 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005957 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005866 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004465 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003760 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004125 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.003879 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.003879 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005526 | | 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.003831 | | 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.003831 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005526 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007158 | | 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003771 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005135 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.009677 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012200 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004106 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.009829 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005155 | | 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.003811 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005086 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008982 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.006653 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009104 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.016308 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014416 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013284 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004141 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005135 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014416 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007158 | | 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003771 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.009829 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005155 | | 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.003811 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004141 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005086 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008982 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.006653 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009104 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013284 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.016308 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.009677 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012200 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004106 | | 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004150 | | 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004150 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.003777 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.003777 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004376 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004376 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004021 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007709 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004487 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.003762 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006349 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004021 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007709 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004487 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | -0.003762 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006860 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006349 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.011272 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.011626 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013329 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016033 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.003966 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.011294 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007469 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004671 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.011272 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.011626 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013329 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016033 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.003966 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008005 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005783 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006860 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008005 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005783 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.011294 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007469 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004671 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006062 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.003708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3011 % Double Excitation Contribution (+/-): 0.2388 % / 1.4601 % ||T1||/||T2|| : 7.6066 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 | | -0.686101 | | 7 6 | 1 1 | 24 | | 0.686101 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.064874 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.034775 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.034775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9314 % Double Excitation Contribution (+/-): 0.5172 % / 84.5514 % ||T1||/||T2|| : 0.4190 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 | | -0.157322 | | 3 2 | 1 1 | 7 | | 0.157322 | | 6 7 | 1 1 | 31 | | -0.222692 | | 7 6 | 1 1 | 24 | | 0.222692 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.777523 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.301230 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.301230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.077282 Printed all double excitations greater than 0.184465 ******************************************************************************* -------------------------- 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 0.8826327030 24.0176575982 2 0.8845014116 24.0685077461 3 0.9951984388 27.0807270824 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.233706862546057 @@ 5 2 -198.231838153936366 @@ 5 3 -198.121141126799756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6862 % Double Excitation Contribution : 3.3138 % ||T1||/||T2|| : 5.4016 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 | | 0.496135 | | 3 7 | 1 1 | 63 | | 0.496135 | | 5 1 | 1 2 | 15 | | 0.646700 | | 5 1 | 2 2 | 16 | | -0.209154 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.037010 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.037010 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050542 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040198 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.040198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8027 % Double Excitation Contribution : 3.1973 % ||T1||/||T2|| : 5.5024 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 | | 0.693220 | | 3 7 | 1 1 | 63 | | -0.693220 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.057937 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.037272 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.057937 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.037272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2088 % Double Excitation Contribution : 3.7912 % ||T1||/||T2|| : 5.0376 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 | | -0.468009 | | 3 7 | 1 1 | 63 | | -0.468009 | | 5 1 | 1 2 | 15 | | 0.697787 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.060900 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.040227 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038942 ******************************************************************************* -------------------------- 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 0.7904185563 21.5083830229 2 0.8283580852 22.5407701193 3 0.8628292220 23.4787774666 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.325921009238442 @@ 5 2 -198.287981480383763 @@ 5 3 -198.253510343596645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2621 % Double Excitation Contribution (+/-): 0.1660 % / 0.5720 % ||T1||/||T2|| : 11.5980 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 | | 0.898866 | | 5 1 | 2 2 | 16 | | -0.400217 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006111 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.007687 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006319 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003481 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005968 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004725 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004251 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003944 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008320 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005830 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005464 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005464 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013283 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.012724 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006067 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.006761 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005374 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004008 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.010543 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.003861 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.010543 | | 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.003861 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016530 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008867 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.004917 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.004917 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006438 | | 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004138 | | 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.003581 | | 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.003581 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006110 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004176 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005968 | | 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004416 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008958 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007951 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.003960 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004414 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008101 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010187 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004524 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004148 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.004914 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003538 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.003960 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004414 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004376 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008101 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010187 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004524 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004148 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.004914 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003538 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004527 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003706 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004527 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003708 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010251 | | 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004409 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005608 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003579 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005608 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003579 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010391 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004600 | | 3 5 7 5 | 3 5 1 1 | 65 45 | (-) 3101 | -0.003516 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005005 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003720 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.003438 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009923 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013965 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006350 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004105 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005005 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003720 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.003438 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009923 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004105 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013965 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006350 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007098 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006253 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.004692 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.007092 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005285 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005065 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004225 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.003967 | | 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003455 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005531 | | 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003455 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005953 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008305 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005611 | | 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | -0.003460 | | 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.003968 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004892 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004630 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004630 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007098 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006253 | | 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003455 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.004692 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.007092 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005285 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005065 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004225 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.003967 | | 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003455 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005531 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005953 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008305 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005611 | | 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | -0.003460 | | 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.003968 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004630 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004892 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.003436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1761 % Double Excitation Contribution (+/-): 0.2916 % / 0.5323 % ||T1||/||T2|| : 10.9716 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 | | 0.686445 | | 3 7 | 1 1 | 63 | | 0.686445 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.008625 | | 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005403 | | 5 1 1 1 | 11 3 2 1 | 25 3 | (-) 163 | 0.003811 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.014330 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.014330 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.015565 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.015565 | | 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.003905 | | 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.003905 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.008625 | | 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005403 | | 6 1 2 1 | 4 3 1 1 | 32 3 | (-) 170 | 0.003811 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.007045 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004876 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005840 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.007045 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004876 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005840 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003787 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.003894 | | 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.005532 | | 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.006689 | | 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.003894 | | 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.005532 | | 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004526 | | 1 5 5 5 | 8 6 1 1 | 50 46 | (-) 3155 | -0.003786 | | 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004526 | | 2 5 6 5 | 2 6 1 1 | 57 46 | (-) 3162 | -0.003786 | | 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.003761 | | 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004380 | | 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.005399 | | 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.007536 | | 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005320 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.010413 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.013129 | | 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004282 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006418 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006797 | | 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.003948 | | 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.005746 | | 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008185 | | 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006877 | | 1 6 5 6 | 1 1 1 1 | 43 55 | (-) 3769 | 0.003670 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005283 | | 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.006757 | | 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005486 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004267 | | 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004420 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.017043 | | 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.003761 | | 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004380 | | 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.005399 | | 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.007536 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006418 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006797 | | 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005320 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.016401 | | 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.005896 | | 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.006757 | | 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005486 | | 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.003948 | | 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.005746 | | 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008185 | | 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006877 | | 1 7 5 7 | 1 1 1 1 | 43 62 | (-) 4252 | 0.003670 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005283 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004267 | | 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004420 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.013129 | | 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004282 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.017043 | | 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.004811 | | 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.003896 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.011353 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.016205 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.005364 | | 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.004282 | | 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005348 | | 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.006719 | | 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004642 | | 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004642 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006109 | | 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.004610 | | 1 6 6 5 | 2 2 1 1 | 40 32 | (+) 6406 | -0.003749 | | 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005265 | | 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005265 | | 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.005783 | | 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.003718 | | 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004278 | | 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004278 | | 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.004811 | | 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.003896 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.011353 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.016205 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.005364 | | 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.004282 | | 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005348 | | 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004642 | | 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.006719 | | 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004642 | | 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005265 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006109 | | 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.004610 | | 1 7 7 5 | 2 2 1 1 | 43 32 | (+) 9325 | -0.003749 | | 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005265 | | 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004278 | | 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.005783 | | 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.003718 | | 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004278 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.006689 | | 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.016401 | | 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.005896 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.010413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.003631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0366 % Double Excitation Contribution (+/-): 0.2541 % / 0.7093 % ||T1||/||T2|| : 10.1391 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 | | 0.698908 | | 3 7 | 1 1 | 63 | | -0.698908 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.021155 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.021155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019630 ******************************************************************************* -------------------------- 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 0.7640800422 20.7916755950 2 0.8482608524 23.0823519656 3 0.9562055999 26.0196779629 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.352259523383850 @@ 6 2 -198.268078713142074 @@ 6 3 -198.160133965654978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5012 % Double Excitation Contribution : 3.4988 % ||T1||/||T2|| : 5.2518 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 | | 0.970432 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.038522 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.049343 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.048762 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.045433 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037763 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057886 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.041673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4605 % Double Excitation Contribution : 5.5395 % ||T1||/||T2|| : 4.1294 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 | | 0.906709 | | 5 2 | 2 1 | 16 | | -0.313134 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.081251 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.082753 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.057982 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.050613 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.048552 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.074204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194382 Printed all double excitations greater than 0.047072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4693 % Double Excitation Contribution : 3.5307 % ||T1||/||T2|| : 5.2271 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 | | 0.960742 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.045060 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046890 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.058357 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.043995 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037581 ******************************************************************************* -------------------------- 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 0.7443674572 20.2552688714 2 0.7989603340 21.7408166164 3 0.9459835180 25.7415209648 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.371972108360296 @@ 6 2 -198.317379231589314 @@ 6 3 -198.170356047560404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9495 % Double Excitation Contribution (+/-): 0.2928 % / 0.7577 % ||T1||/||T2|| : 9.7053 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 | | 0.978562 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024982 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024296 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.024992 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.021479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6974 % Double Excitation Contribution (+/-): 0.2353 % / 1.0673 % ||T1||/||T2|| : 8.7046 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 | | 0.903921 | | 5 2 | 2 1 | 16 | | -0.372710 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.038336 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.033639 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025111 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.031958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8798 % Double Excitation Contribution (+/-): 0.2853 % / 0.8350 % ||T1||/||T2|| : 9.3950 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 | | 0.977587 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.023057 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026887 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.022615 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021168 ******************************************************************************* -------------------------- 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 0.7640800422 20.7916755950 2 0.8482608524 23.0823519656 3 0.9562055999 26.0196779629 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.352259523383822 @@ 7 2 -198.268078713142074 @@ 7 3 -198.160133965654950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5012 % Double Excitation Contribution : 3.4988 % ||T1||/||T2|| : 5.2518 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 | | 0.970432 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.038522 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.049343 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.048762 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037763 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.045433 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.041673 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4605 % Double Excitation Contribution : 5.5395 % ||T1||/||T2|| : 4.1294 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 | | 0.906709 | | 5 3 | 2 1 | 19 | | -0.313134 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.081251 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.057982 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.082753 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.050613 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.074204 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.048552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194382 Printed all double excitations greater than 0.047072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4693 % Double Excitation Contribution : 3.5307 % ||T1||/||T2|| : 5.2271 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 | | 0.960742 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046890 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.045060 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042961 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.043995 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.058357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037581 ******************************************************************************* -------------------------- 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 0.7443674572 20.2552688714 2 0.7989603340 21.7408166164 3 0.9459835180 25.7415209648 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.371972108360268 @@ 7 2 -198.317379231589314 @@ 7 3 -198.170356047560375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9495 % Double Excitation Contribution (+/-): 0.2928 % / 0.7577 % ||T1||/||T2|| : 9.7053 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 | | 0.978562 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024982 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024296 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.021479 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.024992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6974 % Double Excitation Contribution (+/-): 0.2353 % / 1.0673 % ||T1||/||T2|| : 8.7046 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 | | 0.903921 | | 5 3 | 2 1 | 19 | | -0.372710 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.038336 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.033639 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.031958 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8798 % Double Excitation Contribution (+/-): 0.2853 % / 0.8350 % ||T1||/||T2|| : 9.3950 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 | | 0.977587 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.023057 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023355 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.022615 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021168 ******************************************************************************* -------------------------- 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 0.8845013095 24.0685049673 2 0.8852594995 24.0891363655 3 1.3872528054 37.7490690846 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.231838256055681 @@ 8 2 -198.231080066102265 @@ 8 3 -197.729086760146402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8027 % Double Excitation Contribution : 3.1973 % ||T1||/||T2|| : 5.5024 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 | | 0.693221 | | 3 6 | 1 1 | 24 | | 0.693221 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.035810 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.035810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9351 % Double Excitation Contribution : 3.0649 % ||T1||/||T2|| : 5.6239 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 | | -0.693387 | | 3 6 | 1 1 | 24 | | 0.693386 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.035233 | | 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | 0.035233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3057 % Double Excitation Contribution : 85.6943 % ||T1||/||T2|| : 0.4086 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 | | -0.266900 | | 7 2 | 1 1 | 7 | | 0.266900 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.557716 | | 1 4 6 2 | 4 1 1 1 | 42 15 | 3351 | -0.224798 | | 1 4 6 2 | 3 2 1 1 | 41 16 | 3404 | -0.227494 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.557716 | | 3 1 5 2 | 7 5 1 1 | 38 19 | 6479 | 0.227494 | | 4 1 6 2 | 1 4 1 1 | 39 18 | 6426 | 0.224797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.075646 Printed all double excitations greater than 0.185142 ******************************************************************************* -------------------------- 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 0.8628261081 23.4786927345 2 0.8861642614 24.1137561889 3 1.3872452695 37.7488640221 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.253513457446530 @@ 8 2 -198.230175304210661 @@ 8 3 -197.729094296056815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0365 % Double Excitation Contribution (+/-): 0.2541 % / 0.7094 % ||T1||/||T2|| : 10.1385 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 | | 0.698909 | | 3 6 | 1 1 | 24 | | 0.698909 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.008900 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008900 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004169 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.004169 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005299 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005299 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017804 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017804 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005277 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004852 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005277 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004852 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013580 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.013580 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004197 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.006264 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.007513 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004197 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.006264 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007513 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008154 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.005961 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.005961 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008154 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.006626 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.006626 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010443 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.006788 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.011959 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004435 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008255 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006118 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006721 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006788 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004139 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004139 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010443 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.003966 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005085 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005085 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.003966 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006118 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006721 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006818 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008255 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004822 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004081 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013063 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015065 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.006176 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.004447 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005968 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005383 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005783 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005171 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005968 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007048 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005065 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004717 | | 6 8 1 6 | 2 2 2 1 | 9 39 | (-) 4614 | 0.003936 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005257 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006278 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004141 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005401 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.003951 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004058 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007211 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005321 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004822 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004081 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.013063 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015065 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.006176 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.004447 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005968 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005783 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005171 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005383 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007048 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005065 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004717 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005968 | | 7 5 1 6 | 2 5 2 1 | 9 42 | (-) 7692 | 0.003936 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006278 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004141 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005401 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005257 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.003951 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004058 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005321 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006818 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005580 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011490 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007199 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004296 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005020 | | 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004006 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004422 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008792 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006184 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007112 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017282 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013587 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.011960 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014103 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004435 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005100 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005580 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.013587 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007199 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004296 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005020 | | 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004006 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004422 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008792 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006184 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007112 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005100 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014103 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.017282 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.003926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9402 % Double Excitation Contribution (+/-): 0.2826 % / 0.7771 % ||T1||/||T2|| : 9.6623 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 | | -0.700458 | | 3 6 | 1 1 | 24 | | 0.700458 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.008901 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008901 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004221 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004221 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005239 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005239 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017950 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.017950 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005831 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005516 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.005831 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.005516 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013714 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.013714 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004206 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.006662 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008196 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004206 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.006662 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.008196 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008502 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006129 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006129 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.008502 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007140 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007140 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.013238 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.008046 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.012781 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005150 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008384 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.006644 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.006668 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008046 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004756 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.004756 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.013238 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005218 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005218 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006644 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006668 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.006949 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008384 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004705 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013178 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015067 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006209 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005454 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.005872 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005454 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004953 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.007555 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.005357 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004953 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005436 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.005641 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005436 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.008843 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.005986 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.008562 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.007834 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.004686 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.004924 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004705 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.013178 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.015068 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006209 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005872 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005454 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005454 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007555 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005357 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004953 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004953 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.005641 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005436 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005436 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.005986 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.004924 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.007834 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006949 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005641 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011463 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007215 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004391 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005119 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004292 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008993 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006090 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007031 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017735 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.016655 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.012781 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014351 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005150 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005164 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.005641 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.016655 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007215 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.004391 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005119 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.004292 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.008993 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006090 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007031 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005164 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.014351 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.017735 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.004118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7545 % Double Excitation Contribution (+/-): 0.4703 % / 34.7752 % ||T1||/||T2|| : 1.3554 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 | | 0.567405 | | 7 2 | 1 1 | 7 | | 0.567370 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.348323 | | 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | 0.139174 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | 0.146218 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.348329 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | 0.146220 | | 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | 0.139177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.160940 Printed all double excitations greater than 0.118736 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 : -199.1163395655669888 Iter. 1: Coupled cluster CC3 energy : -199.1282678510069957 Iter. 2: Coupled cluster CC3 energy : -199.1279596550079134 Iter. 3: Coupled cluster CC3 energy : -199.1281720722774651 Iter. 4: Coupled cluster CC3 energy : -199.1281879887650064 Iter. 5: Coupled cluster CC3 energy : -199.1281811758895230 Iter. 6: Coupled cluster CC3 energy : -199.1281817238888152 Iter. 7: Coupled cluster CC3 energy : -199.1281816294005296 Iter. 8: Coupled cluster CC3 energy : -199.1281815845286189 Iter. 9: Coupled cluster CC3 energy : -199.1281815866038869 CC3 energy converged to within 0.10D-07 is -199.128181586604 Final 2-norm of the CC vector function: 2.33421030D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6219987271 Total RSTAR energy: -199.1163395656 Total CC3 energy: -199.1281815866 +--------------------------------------------+ ! 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= 1.170525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0090589238 27.4578900672 2 1.0304829306 28.0408669464 3 1.0654900512 28.9934591559 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.119122662761384 @@ 1 2 -198.097698656003786 @@ 1 3 -198.062691535375563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0283 % Double Excitation Contribution : 82.9717 % ||T1||/||T2|| : 0.4530 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 | | 0.289542 | | 7 7 | 1 1 | 62 | | -0.289542 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.484336 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.383070 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.484336 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.082531 Printed all double excitations greater than 0.182178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6612 % Double Excitation Contribution : 86.3388 % ||T1||/||T2|| : 0.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.255425 | | 5 5 | 2 1 | 42 | | -0.074765 | | 6 6 | 1 1 | 55 | | -0.170684 | | 7 7 | 1 1 | 62 | | -0.170684 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.491164 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.383922 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.491164 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.073922 Printed all double excitations greater than 0.185837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7002 % Double Excitation Contribution : 10.2998 % ||T1||/||T2|| : 2.9511 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 | | -0.655083 | | 7 7 | 1 1 | 62 | | 0.655083 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.155138 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.094830 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.155138 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.094830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.189420 Printed all double excitations greater than 0.064187 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= 1.065490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012027 27.538668 2 1.033327 28.118250 3 1.065860 29.003528 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= 1.065860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012018 27.538420 2 1.033319 28.118027 3 1.065859 29.003503 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.062322443653983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9508 % Double Excitation Contribution : 81.0492 % ||T1||/||T2|| : 0.4835 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 | | 0.305350 | | 7 7 | 1 1 | 62 | | -0.305350 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.477355 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.379464 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.477355 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.379464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.087065 Printed all double excitations greater than 0.180055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2221 % Double Excitation Contribution : 85.7779 % ||T1||/||T2|| : 0.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.258320 | | 6 6 | 1 1 | 55 | | -0.175664 | | 7 7 | 1 1 | 62 | | -0.175664 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.488734 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.383276 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.488734 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.075424 Printed all double excitations greater than 0.185233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8348 % Double Excitation Contribution : 11.1652 % ||T1||/||T2|| : 2.8207 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 | | -0.651802 | | 7 7 | 1 1 | 62 | | 0.651802 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.163648 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.102180 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.163648 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.102180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.188504 Printed all double excitations greater than 0.066829 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= 1.033319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012900 27.562398 2 1.034174 28.141318 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= 1.034174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012881 27.561887 2 1.034156 28.140811 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.094025773088617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5810 % Double Excitation Contribution : 80.4190 % ||T1||/||T2|| : 0.4934 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 | | 0.310364 | | 7 7 | 1 1 | 62 | | -0.310364 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.475092 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.378234 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.475092 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.378234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.088501 Printed all double excitations greater than 0.179353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3965 % Double Excitation Contribution : 85.6035 % ||T1||/||T2|| : 0.4101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.259238 | | 6 6 | 1 1 | 55 | | -0.177166 | | 7 7 | 1 1 | 62 | | -0.177166 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.487973 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.383089 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.487973 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.075885 Printed all double excitations greater than 0.185044 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013446 27.577260 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013433 27.576928 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.114748096285240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9834 % Double Excitation Contribution : 80.0166 % ||T1||/||T2|| : 0.4997 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 | | 0.313517 | | 7 7 | 1 1 | 62 | | -0.313517 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.473637 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.377454 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.473637 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.377454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.089406 Printed all double excitations greater than 0.178904 -------------------------- 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= 1.120799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9818267714 26.7168655034 2 1.0303947921 28.0384685753 3 1.1208307704 30.4993567275 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.146354815234162 @@ 1 2 -198.097786794520317 @@ 1 3 -198.007350816210476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2221 % Double Excitation Contribution (+/-): 0.3609 % / 0.4170 % ||T1||/||T2|| : 11.2939 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 | | 0.219939 | | 2 2 | 1 1 | 27 | | 0.241553 | | 3 3 | 1 1 | 34 | | 0.241553 | | 6 6 | 1 1 | 55 | | 0.626531 | | 7 7 | 1 1 | 62 | | 0.626531 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9708 % Double Excitation Contribution (+/-): 0.2586 % / 0.7706 % ||T1||/||T2|| : 9.8061 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 | | 0.675302 | | 7 7 | 1 1 | 62 | | -0.675302 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7647 % Double Excitation Contribution (+/-): 0.3231 % / 0.9122 % ||T1||/||T2|| : 8.9415 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 | | 0.939983 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.024115 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.024163 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.024163 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.029300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022229 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= 1.120831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981827 26.716867 2 1.030395 28.038470 3 1.120831 30.499358 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.007350752816848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2221 % Double Excitation Contribution (+/-): 0.3609 % / 0.4170 % ||T1||/||T2|| : 11.2939 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 | | 0.219939 | | 2 2 | 1 1 | 27 | | 0.241553 | | 3 3 | 1 1 | 34 | | 0.241553 | | 6 6 | 1 1 | 55 | | 0.626531 | | 7 7 | 1 1 | 62 | | 0.626531 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9708 % Double Excitation Contribution (+/-): 0.2586 % / 0.7706 % ||T1||/||T2|| : 9.8061 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 | | 0.675302 | | 7 7 | 1 1 | 62 | | -0.675302 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7647 % Double Excitation Contribution (+/-): 0.3231 % / 0.9122 % ||T1||/||T2|| : 8.9415 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 | | 0.939983 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.024115 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.024163 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.024163 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.029300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022229 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= 1.030395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981733 26.714315 2 1.030311 28.036181 Converged root to diff. 0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.097870843121541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2247 % Double Excitation Contribution (+/-): 0.3594 % / 0.4159 % ||T1||/||T2|| : 11.3129 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 | | 0.219933 | | 2 2 | 1 1 | 27 | | 0.241494 | | 3 3 | 1 1 | 34 | | 0.241494 | | 6 6 | 1 1 | 55 | | 0.626564 | | 7 7 | 1 1 | 62 | | 0.626564 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9745 % Double Excitation Contribution (+/-): 0.2576 % / 0.7679 % ||T1||/||T2|| : 9.8241 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 | | 0.675338 | | 7 7 | 1 1 | 62 | | -0.675338 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.033905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020253 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.981733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981687 26.713051 Converged root to diff. 0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.146494984246914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2259 % Double Excitation Contribution (+/-): 0.3587 % / 0.4153 % ||T1||/||T2|| : 11.3219 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 | | 0.219930 | | 2 2 | 1 1 | 27 | | 0.241463 | | 3 3 | 1 1 | 34 | | 0.241463 | | 6 6 | 1 1 | 55 | | 0.626583 | | 7 7 | 1 1 | 62 | | 0.626583 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017596 ******************************************************************************* -------------------------- 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= 1.134880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5024244293 13.6716641825 2 0.8879230434 24.1616150827 3 1.1339291013 30.8557804435 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.625757157289712 @@ 2 2 -198.240258543207830 @@ 2 3 -197.994252485260745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6512 % Double Excitation Contribution : 3.3488 % ||T1||/||T2|| : 5.3723 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 | | 0.922839 | | 5 6 | 2 1 | 39 | | -0.325276 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048735 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055807 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9053 % Double Excitation Contribution : 5.0947 % ||T1||/||T2|| : 4.3160 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 | | 0.313817 | | 5 6 | 2 1 | 39 | | 0.910677 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.046231 | | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.045932 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051725 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.078185 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.062576 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055399 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.045669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194839 Printed all double excitations greater than 0.045143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1083 % Double Excitation Contribution : 6.8917 % ||T1||/||T2|| : 3.6756 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 | | 0.955314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060333 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.057802 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.068334 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.103090 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.099394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192985 Printed all double excitations greater than 0.052504 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= 1.133929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502424 13.671662 2 0.887922 24.161587 3 1.133927 30.855735 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.994254158038729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6512 % Double Excitation Contribution : 3.3488 % ||T1||/||T2|| : 5.3723 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 | | 0.922839 | | 5 6 | 2 1 | 39 | | -0.325273 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048735 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055807 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9053 % Double Excitation Contribution : 5.0947 % ||T1||/||T2|| : 4.3160 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 | | 0.313812 | | 5 6 | 2 1 | 39 | | 0.910679 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.046231 | | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.045932 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051725 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.078185 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.062576 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055399 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.045669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194839 Printed all double excitations greater than 0.045143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1083 % Double Excitation Contribution : 6.8917 % ||T1||/||T2|| : 3.6756 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 | | 0.955314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060333 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.057802 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.068334 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.103090 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.099394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192985 Printed all double excitations greater than 0.052504 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.887922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502482 13.673226 2 0.887855 24.159775 Converged root to diff. 0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.240326152502178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6735 % Double Excitation Contribution : 3.3265 % ||T1||/||T2|| : 5.3909 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 | | 0.923160 | | 5 6 | 2 1 | 39 | | -0.324730 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048510 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055609 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9822 % Double Excitation Contribution : 5.0178 % ||T1||/||T2|| : 4.3508 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 | | 0.312957 | | 5 6 | 2 1 | 39 | | 0.911416 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.045680 | | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.045372 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051239 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.077159 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061597 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055233 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.045260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194918 Printed all double excitations greater than 0.044801 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502586 13.676066 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502586 13.676066 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.625595388970339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7041 % Double Excitation Contribution : 3.2959 % ||T1||/||T2|| : 5.4167 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 | | 0.923580 | | 5 6 | 2 1 | 39 | | -0.324037 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048184 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055328 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196677 Printed all double excitations greater than 0.036309 ******************************************************************************* -------------------------- 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= 1.101041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4404017664 11.9839416711 2 0.8631233763 23.4867818125 3 1.1004917194 29.9459029972 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.687779820244714 @@ 2 2 -198.265058210326060 @@ 2 3 -198.027689867178822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9612 % Double Excitation Contribution (+/-): 0.2402 % / 0.7986 % ||T1||/||T2|| : 9.7603 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 | | 0.916607 | | 5 6 | 2 1 | 39 | | -0.371310 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022406 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027444 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4360 % Double Excitation Contribution (+/-): 0.3891 % / 1.1749 % ||T1||/||T2|| : 7.9335 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 | | 0.359077 | | 5 6 | 2 1 | 39 | | 0.902637 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026196 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027033 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026027 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032571 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7447 % Double Excitation Contribution (+/-): 0.6208 % / 1.6345 % ||T1||/||T2|| : 6.5833 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 | | 0.951980 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036625 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.037606 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.039671 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.051108 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.050116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030035 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= 1.100492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440401 11.983931 2 0.863122 23.486741 3 1.100490 29.945849 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.027691869784491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9612 % Double Excitation Contribution (+/-): 0.2402 % / 0.7986 % ||T1||/||T2|| : 9.7603 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 | | 0.916607 | | 5 6 | 2 1 | 39 | | -0.371308 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022406 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027444 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4360 % Double Excitation Contribution (+/-): 0.3891 % / 1.1749 % ||T1||/||T2|| : 7.9335 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 | | 0.359074 | | 5 6 | 2 1 | 39 | | 0.902638 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026196 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027033 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026027 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032571 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7447 % Double Excitation Contribution (+/-): 0.6208 % / 1.6345 % ||T1||/||T2|| : 6.5833 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 | | 0.951981 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036625 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.037606 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.039671 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.051108 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.050116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030035 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.863122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440463 11.985615 2 0.863007 23.483613 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.863007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440463 11.985613 2 0.863007 23.483606 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.265174933827780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9683 % Double Excitation Contribution (+/-): 0.2387 % / 0.7930 % ||T1||/||T2|| : 9.7942 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 | | 0.916866 | | 5 6 | 2 1 | 39 | | -0.370783 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022282 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027347 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4589 % Double Excitation Contribution (+/-): 0.3832 % / 1.1579 % ||T1||/||T2|| : 7.9931 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 | | 0.358224 | | 5 6 | 2 1 | 39 | | 0.903157 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.025932 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.026633 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025596 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032105 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024828 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440592 11.989121 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440592 11.989123 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.687589411111787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9796 % Double Excitation Contribution (+/-): 0.2364 % / 0.7840 % ||T1||/||T2|| : 9.8489 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 | | 0.917233 | | 5 6 | 2 1 | 39 | | -0.370058 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022075 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027187 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.025804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020203 ******************************************************************************* -------------------------- 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= 1.134880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5024244293 13.6716641825 2 0.8879230434 24.1616150827 3 1.1339291013 30.8557804435 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.625757157289712 @@ 3 2 -198.240258543207801 @@ 3 3 -197.994252485260745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6512 % Double Excitation Contribution : 3.3488 % ||T1||/||T2|| : 5.3723 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 | | 0.922839 | | 5 7 | 2 1 | 42 | | -0.325276 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055807 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039520 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9053 % Double Excitation Contribution : 5.0947 % ||T1||/||T2|| : 4.3160 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 | | 0.313817 | | 5 7 | 2 1 | 42 | | 0.910677 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051725 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.062576 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.078185 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.045932 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.046231 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055399 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.045669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194839 Printed all double excitations greater than 0.045143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1083 % Double Excitation Contribution : 6.8917 % ||T1||/||T2|| : 3.6756 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 | | 0.955314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060333 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.057802 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.068334 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.103090 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.099394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192985 Printed all double excitations greater than 0.052504 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= 1.133929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502424 13.671662 2 0.887922 24.161587 3 1.133927 30.855735 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.994254158038700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6512 % Double Excitation Contribution : 3.3488 % ||T1||/||T2|| : 5.3723 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 | | 0.922839 | | 5 7 | 2 1 | 42 | | -0.325273 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055807 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039520 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9053 % Double Excitation Contribution : 5.0947 % ||T1||/||T2|| : 4.3160 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 | | 0.313812 | | 5 7 | 2 1 | 42 | | 0.910679 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051725 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.062576 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.078185 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.045932 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.046231 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055399 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.045669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194839 Printed all double excitations greater than 0.045143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1083 % Double Excitation Contribution : 6.8917 % ||T1||/||T2|| : 3.6756 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 | | 0.955314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060333 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.057802 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.068334 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.103090 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.099394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192985 Printed all double excitations greater than 0.052504 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.887922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502482 13.673226 2 0.887855 24.159775 Converged root to diff. 0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.240326152502178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6735 % Double Excitation Contribution : 3.3265 % ||T1||/||T2|| : 5.3909 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 | | 0.923160 | | 5 7 | 2 1 | 42 | | -0.324730 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055609 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039442 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9822 % Double Excitation Contribution : 5.0178 % ||T1||/||T2|| : 4.3508 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 | | 0.312957 | | 5 7 | 2 1 | 42 | | 0.911416 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051239 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061597 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.077159 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.045372 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.045680 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055233 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.045260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194918 Printed all double excitations greater than 0.044801 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502586 13.676066 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502586 13.676066 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.625595388970311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7041 % Double Excitation Contribution : 3.2959 % ||T1||/||T2|| : 5.4167 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 | | 0.923580 | | 5 7 | 2 1 | 42 | | -0.324037 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055328 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039336 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196677 Printed all double excitations greater than 0.036309 ******************************************************************************* -------------------------- 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= 1.101041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4404017664 11.9839416711 2 0.8631233763 23.4867818125 3 1.1004917194 29.9459029972 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.687779820244714 @@ 3 2 -198.265058210326060 @@ 3 3 -198.027689867178822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9612 % Double Excitation Contribution (+/-): 0.2402 % / 0.7986 % ||T1||/||T2|| : 9.7603 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 | | 0.916607 | | 5 7 | 2 1 | 42 | | -0.371310 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027444 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022406 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4360 % Double Excitation Contribution (+/-): 0.3891 % / 1.1749 % ||T1||/||T2|| : 7.9335 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 | | 0.359077 | | 5 7 | 2 1 | 42 | | 0.902637 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032571 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027033 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026196 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026027 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7447 % Double Excitation Contribution (+/-): 0.6208 % / 1.6345 % ||T1||/||T2|| : 6.5833 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 | | 0.951980 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.037606 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036625 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.039671 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.051108 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.050116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030035 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= 1.100492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440401 11.983931 2 0.863122 23.486741 3 1.100490 29.945849 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.027691869784491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9612 % Double Excitation Contribution (+/-): 0.2402 % / 0.7986 % ||T1||/||T2|| : 9.7603 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 | | 0.916607 | | 5 7 | 2 1 | 42 | | -0.371308 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027444 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022406 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4360 % Double Excitation Contribution (+/-): 0.3891 % / 1.1749 % ||T1||/||T2|| : 7.9335 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 | | 0.359074 | | 5 7 | 2 1 | 42 | | 0.902638 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032571 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027033 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026196 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026027 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7447 % Double Excitation Contribution (+/-): 0.6208 % / 1.6345 % ||T1||/||T2|| : 6.5833 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 | | 0.951981 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.037606 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036625 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.039671 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.051108 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.050116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030035 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.863122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440463 11.985615 2 0.863007 23.483613 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.863007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440463 11.985613 2 0.863007 23.483606 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.265174933827780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9683 % Double Excitation Contribution (+/-): 0.2387 % / 0.7930 % ||T1||/||T2|| : 9.7942 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 | | 0.916866 | | 5 7 | 2 1 | 42 | | -0.370783 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027347 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022282 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4589 % Double Excitation Contribution (+/-): 0.3832 % / 1.1579 % ||T1||/||T2|| : 7.9931 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 | | 0.358224 | | 5 7 | 2 1 | 42 | | 0.903157 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032105 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.026633 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.025932 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025596 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024828 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440592 11.989121 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440592 11.989123 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.687589411111759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9796 % Double Excitation Contribution (+/-): 0.2364 % / 0.7840 % ||T1||/||T2|| : 9.8489 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 | | 0.917233 | | 5 7 | 2 1 | 42 | | -0.370058 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027187 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022075 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.025804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020203 ******************************************************************************* -------------------------- 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= 1.189903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0084886779 27.4423728862 2 1.0558935621 28.7323254039 3 1.0654252659 28.9916962580 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.119692908687540 @@ 4 2 -198.072288024476592 @@ 4 3 -198.062756320681018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1700 % Double Excitation Contribution : 88.8300 % ||T1||/||T2|| : 0.3546 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 | | -0.234517 | | 7 6 | 1 1 | 24 | | -0.234517 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.794562 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.313914 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.313914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.066843 Printed all double excitations greater than 0.188499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4623 % Double Excitation Contribution : 3.5377 % ||T1||/||T2|| : 5.2218 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 | | 0.678438 | | 7 6 | 1 1 | 24 | | -0.678438 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040502 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040502 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040502 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2601 % Double Excitation Contribution : 14.7399 % ||T1||/||T2|| : 2.4051 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 | | 0.638689 | | 7 6 | 1 1 | 24 | | 0.638689 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.299251 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.091080 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.091080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.184673 Printed all double excitations greater than 0.076785 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= 1.065425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012031 27.538751 2 1.055777 28.729142 3 1.065861 29.003555 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= 1.065861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012019 27.538427 2 1.055777 28.729158 3 1.065860 29.003516 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.062321955923380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8236 % Double Excitation Contribution : 87.1764 % ||T1||/||T2|| : 0.3835 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 | | -0.251184 | | 7 6 | 1 1 | 24 | | -0.251184 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.785308 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.312133 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.312133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.071620 Printed all double excitations greater than 0.186737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4806 % Double Excitation Contribution : 3.5194 % ||T1||/||T2|| : 5.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.678529 | | 7 6 | 1 1 | 24 | | -0.678529 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040324 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040324 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040324 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7691 % Double Excitation Contribution : 16.2309 % ||T1||/||T2|| : 2.2718 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 | | 0.632942 | | 7 6 | 1 1 | 24 | | 0.632942 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.317846 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.099237 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.099237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.183051 Printed all double excitations greater than 0.080575 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012293 27.545890 2 1.055764 28.728796 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.072417742976512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9649 % Double Excitation Contribution : 87.0351 % ||T1||/||T2|| : 0.3860 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 | | -0.252564 | | 7 6 | 1 1 | 24 | | -0.252564 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.784516 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.311981 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.311981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.072014 Printed all double excitations greater than 0.186585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4806 % Double Excitation Contribution : 3.5194 % ||T1||/||T2|| : 5.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.678529 | | 7 6 | 1 1 | 24 | | -0.678529 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040324 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040324 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040324 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037520 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013458 27.577606 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013428 27.576773 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.114753809851834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5946 % Double Excitation Contribution : 86.4054 % ||T1||/||T2|| : 0.3967 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 | | -0.258589 | | 7 6 | 1 1 | 24 | | -0.258589 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.781056 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.311222 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.311222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.073742 Printed all double excitations greater than 0.185909 ******************************************************************************* -------------------------- 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= 1.158371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9721967235 26.4548185701 2 1.0304313084 28.0394622360 3 1.0602407675 28.8506188794 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.155984863130783 @@ 4 2 -198.097750278162181 @@ 4 3 -198.067940819106610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3843 % Double Excitation Contribution (+/-): 0.4393 % / 84.1764 % ||T1||/||T2|| : 0.4264 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 | | 0.275023 | | 7 6 | 1 1 | 24 | | -0.275023 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.786171 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.303111 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.303111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.078446 Printed all double excitations greater than 0.183974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9691 % Double Excitation Contribution (+/-): 0.2590 % / 0.7718 % ||T1||/||T2|| : 9.7983 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 | | 0.675288 | | 7 6 | 1 1 | 24 | | 0.675288 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006131 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005730 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005722 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005519 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005216 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006131 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005519 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005216 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005722 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006625 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004704 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006267 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005730 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006267 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006625 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004704 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004141 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004432 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.004104 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.004104 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005903 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005903 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007503 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005471 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011438 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013851 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004209 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010758 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004086 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005423 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005951 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010249 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007367 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010113 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018691 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016191 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015366 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004145 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005471 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016191 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007503 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010758 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004086 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005423 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004145 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005951 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010249 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007367 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010113 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015366 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018691 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011438 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013851 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004209 | | 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004418 | | 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004418 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004205 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004166 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004205 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004807 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004807 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004306 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008188 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004738 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006848 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004306 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008188 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004738 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007387 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006848 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012737 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.013064 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014610 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017444 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012695 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007911 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004711 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012737 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.013064 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014610 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.017444 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009112 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006153 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007387 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009112 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006153 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012695 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007911 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004711 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007641 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.004061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6556 % Double Excitation Contribution (+/-): 0.3096 % / 2.0348 % ||T1||/||T2|| : 6.4540 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 | | -0.681431 | | 7 6 | 1 1 | 24 | | 0.681431 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.098667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197642 Printed all double excitations greater than 0.030623 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= 1.060241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975485 26.544296 2 1.030338 28.036911 3 1.060339 28.853281 Converged root to diff. -0.000098 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.067842972627346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5952 % Double Excitation Contribution (+/-): 0.4354 % / 82.9694 % ||T1||/||T2|| : 0.4461 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 | | 0.285612 | | 7 6 | 1 1 | 24 | | -0.285612 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.779429 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.301811 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.301811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.081474 Printed all double excitations greater than 0.182652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9733 % Double Excitation Contribution (+/-): 0.2580 % / 0.7688 % ||T1||/||T2|| : 9.8181 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 | | 0.675328 | | 7 6 | 1 1 | 24 | | 0.675328 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006126 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005701 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005717 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005504 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005211 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006126 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005504 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005211 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005717 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006613 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004700 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006263 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005701 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006263 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006613 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004700 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004134 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004428 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.004101 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.004101 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005898 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005898 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007498 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005464 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011383 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013802 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004209 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010743 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004068 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005419 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005925 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010216 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007343 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010084 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018632 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016140 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015310 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004148 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005464 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016140 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007498 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010743 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004068 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005419 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004148 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005925 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010216 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007343 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010084 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015310 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018632 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011383 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013802 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004209 | | 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004412 | | 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004412 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004197 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004157 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004197 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004794 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004794 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004301 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008179 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004735 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006835 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004301 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008179 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004735 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007371 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006835 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012709 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.013040 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014589 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017422 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012658 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007904 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004711 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012709 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.013040 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014589 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.017422 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009080 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006148 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007371 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009080 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006148 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012658 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007904 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004711 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007605 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.004053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5692 % Double Excitation Contribution (+/-): 0.3085 % / 2.1222 % ||T1||/||T2|| : 6.3356 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 | | -0.681096 | | 7 6 | 1 1 | 24 | | 0.681096 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.102207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031182 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= 1.030338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976453 26.570644 2 1.030312 28.036204 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.097870001488758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9781 % Double Excitation Contribution (+/-): 0.4341 % / 82.5878 % ||T1||/||T2|| : 0.4522 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 | | 0.288886 | | 7 6 | 1 1 | 24 | | -0.288886 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.777312 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.301381 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.301381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.082409 Printed all double excitations greater than 0.182233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9744 % Double Excitation Contribution (+/-): 0.2577 % / 0.7680 % ||T1||/||T2|| : 9.8236 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 | | 0.675340 | | 7 6 | 1 1 | 24 | | 0.675340 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006124 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005692 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005715 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005500 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005209 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006124 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005500 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005209 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005715 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006609 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004699 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006261 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005692 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006261 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006609 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004699 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004132 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004427 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.004100 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.004100 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005895 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005895 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007496 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005462 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011371 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013791 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004208 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010738 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004064 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005418 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005919 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010208 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007338 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010078 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018617 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016128 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015296 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004148 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005462 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016128 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007496 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010738 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004064 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005418 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004148 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005919 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010208 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007338 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010078 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015296 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018617 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011371 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013791 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004208 | | 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004410 | | 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004410 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004195 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004155 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004195 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004790 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004790 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004299 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008176 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004734 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006831 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004299 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008176 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004734 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007367 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006831 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012701 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.013032 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014582 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017415 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012648 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007900 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004711 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012701 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.013032 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014582 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.017415 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009072 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006145 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007367 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009072 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006145 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012648 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007900 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004711 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007594 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.004051 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.976453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.978159 26.617066 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.978159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.978115 26.615851 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.150067030101525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6746 % Double Excitation Contribution (+/-): 0.4319 % / 81.8935 % ||T1||/||T2|| : 0.4633 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 | | 0.294733 | | 7 6 | 1 1 | 24 | | -0.294733 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.773484 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.300550 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.300550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.084082 Printed all double excitations greater than 0.181467 ******************************************************************************* -------------------------- 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= 0.995198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8838652732 24.0511975390 2 0.8858970814 24.1064858527 3 0.9934089540 27.0320327251 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.244316313398599 @@ 5 2 -198.242284505196409 @@ 5 3 -198.134772632595798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0654 % Double Excitation Contribution : 3.9346 % ||T1||/||T2|| : 4.9412 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 | | 0.480753 | | 3 7 | 1 1 | 63 | | 0.480753 | | 5 1 | 1 2 | 15 | | 0.664152 | | 5 1 | 2 2 | 16 | | -0.211094 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040538 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040538 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057205 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044194 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1179 % Double Excitation Contribution : 3.8821 % ||T1||/||T2|| : 4.9759 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 | | 0.690655 | | 3 7 | 1 1 | 63 | | -0.690655 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064712 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.040672 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064712 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.040672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2177 % Double Excitation Contribution : 4.7823 % ||T1||/||T2|| : 4.4621 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 | | -0.469186 | | 3 7 | 1 1 | 63 | | -0.469186 | | 5 1 | 1 2 | 15 | | 0.690442 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.066890 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046200 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.046200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043737 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.993409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.883864 24.051156 2 0.885895 24.106419 3 0.993407 27.031982 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.134774501991473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0654 % Double Excitation Contribution : 3.9346 % ||T1||/||T2|| : 4.9412 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 | | 0.480764 | | 3 7 | 1 1 | 63 | | 0.480764 | | 5 1 | 1 2 | 15 | | 0.664136 | | 5 1 | 2 2 | 16 | | -0.211095 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040538 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040538 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057203 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044195 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1179 % Double Excitation Contribution : 3.8821 % ||T1||/||T2|| : 4.9759 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 | | 0.690655 | | 3 7 | 1 1 | 63 | | -0.690655 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064712 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.040672 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064712 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.040672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2177 % Double Excitation Contribution : 4.7823 % ||T1||/||T2|| : 4.4621 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 | | -0.469182 | | 3 7 | 1 1 | 63 | | -0.469182 | | 5 1 | 1 2 | 15 | | 0.690448 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.066891 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046199 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.046199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043737 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= 0.885895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.883822 24.050009 2 0.885807 24.104041 Converged root to diff. 0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.242374360645869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0810 % Double Excitation Contribution : 3.9190 % ||T1||/||T2|| : 4.9515 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 | | 0.481447 | | 3 7 | 1 1 | 63 | | 0.481447 | | 5 1 | 1 2 | 15 | | 0.663343 | | 5 1 | 2 2 | 16 | | -0.210892 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040468 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040468 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057028 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044098 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1375 % Double Excitation Contribution : 3.8625 % ||T1||/||T2|| : 4.9890 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 | | 0.690728 | | 3 7 | 1 1 | 63 | | -0.690728 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064509 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.040569 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064509 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.040569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039307 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.883822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.883820 24.049965 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.244361599525803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0810 % Double Excitation Contribution : 3.9190 % ||T1||/||T2|| : 4.9515 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 | | 0.481447 | | 3 7 | 1 1 | 63 | | 0.481447 | | 5 1 | 1 2 | 15 | | 0.663343 | | 5 1 | 2 2 | 16 | | -0.210892 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040468 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040468 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057028 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044098 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039593 ******************************************************************************* -------------------------- 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= 0.862829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7904643378 21.5096288000 2 0.8305220376 22.5996542595 3 0.8644036441 23.5216196718 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.337717248809980 @@ 5 2 -198.297659549019556 @@ 5 3 -198.263777942514622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1584 % Double Excitation Contribution (+/-): 0.1877 % / 0.6540 % ||T1||/||T2|| : 10.8544 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 | | 0.900349 | | 5 1 | 2 2 | 16 | | -0.400728 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006594 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008344 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006524 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003694 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006335 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005063 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004477 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004104 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008680 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006057 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005793 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005793 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015113 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013682 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006371 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007071 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004175 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011305 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004106 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011305 | | 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004106 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017957 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009684 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005245 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005245 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006780 | | 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004267 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006267 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004309 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006335 | | 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004730 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009569 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008354 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004844 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004647 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.009002 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011456 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004756 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004550 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005362 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003673 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004844 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004647 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.009002 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011456 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004756 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004550 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005362 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003673 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004617 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003804 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004617 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011234 | | 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004964 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005894 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003736 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005894 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003736 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010946 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004795 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005253 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010816 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014966 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006773 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004489 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005253 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010816 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004489 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014966 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006773 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008168 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006990 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005079 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008066 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006226 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005634 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004463 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005065 | | 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003744 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006450 | | 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003744 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006707 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008888 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005955 | | 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004241 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005914 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005279 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005279 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008168 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006990 | | 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003744 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005079 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008066 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006226 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005634 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004463 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005065 | | 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003744 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006450 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006707 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008888 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005955 | | 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004241 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005279 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005914 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.003670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0033 % Double Excitation Contribution (+/-): 0.3516 % / 0.6451 % ||T1||/||T2|| : 9.9664 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 | | 0.686440 | | 3 7 | 1 1 | 63 | | 0.686440 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.009115 | | 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005655 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.016133 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.016133 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.017056 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.017056 | | 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.004030 | | 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.004030 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.009115 | | 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005655 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.008345 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.005849 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006578 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.008345 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.005849 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006578 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.004483 | | 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.006150 | | 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.007037 | | 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.004483 | | 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.006150 | | 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004974 | | 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004974 | | 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.004079 | | 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004741 | | 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.006168 | | 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.008622 | | 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005387 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.011627 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.015476 | | 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004345 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006954 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007484 | | 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.004474 | | 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.006016 | | 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008659 | | 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006933 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005672 | | 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.007207 | | 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005554 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004743 | | 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004644 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019672 | | 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.004079 | | 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004741 | | 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.006168 | | 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.008622 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006954 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007484 | | 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005387 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018816 | | 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.006308 | | 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.007207 | | 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005554 | | 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.004474 | | 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.006016 | | 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008659 | | 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006933 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005672 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004743 | | 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004644 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.015476 | | 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004345 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019672 | | 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.005101 | | 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.004151 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.012967 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.017715 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.007376 | | 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.005421 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | -0.004208 | | 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005643 | | 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.007308 | | 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004943 | | 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004943 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006943 | | 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.005282 | | 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005570 | | 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005570 | | 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.006897 | | 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.004289 | | 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004659 | | 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004659 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004398 | | 1 5 6 6 | 1 2 1 1 | 39 39 | (-) 6783 | 0.004294 | | 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.005101 | | 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.004151 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.012967 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.017715 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.007376 | | 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.005421 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | -0.004208 | | 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005643 | | 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004943 | | 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.007308 | | 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004943 | | 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005570 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006943 | | 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.005282 | | 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005570 | | 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004659 | | 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.006897 | | 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.004289 | | 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004659 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004398 | | 1 5 7 7 | 1 2 1 1 | 42 42 | (-) 9864 | 0.004294 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.007037 | | 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018816 | | 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.006308 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.011627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.003993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8251 % Double Excitation Contribution (+/-): 0.3096 % / 0.8653 % ||T1||/||T2|| : 9.1712 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 | | 0.698048 | | 3 7 | 1 1 | 63 | | -0.698048 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.024052 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.024052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021679 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790464 21.509630 2 0.830525 22.599742 3 0.864407 23.521713 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.263774529967321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1584 % Double Excitation Contribution (+/-): 0.1877 % / 0.6540 % ||T1||/||T2|| : 10.8544 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 | | 0.900350 | | 5 1 | 2 2 | 16 | | -0.400728 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006594 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008344 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006524 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003694 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006335 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005063 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004477 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004104 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008680 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006057 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005793 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005793 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015113 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013682 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006371 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007071 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004175 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011305 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004106 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011305 | | 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004106 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017957 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009684 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005245 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005245 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006780 | | 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004267 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006267 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004309 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006335 | | 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004730 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009569 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008354 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004844 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004647 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.009002 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011456 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004756 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004550 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005362 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003673 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004844 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004647 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.009002 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011456 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004756 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004550 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005362 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003673 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004617 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003804 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004617 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011234 | | 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004964 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005894 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003736 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005894 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003736 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010946 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004795 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005253 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010816 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014966 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006773 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004489 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005253 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010816 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004489 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014966 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006773 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008168 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006990 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005079 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008066 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006226 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005634 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004463 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005065 | | 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003744 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006450 | | 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003744 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006707 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008888 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005955 | | 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004241 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005914 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005279 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005279 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008168 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006990 | | 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003744 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005079 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008066 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006226 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005634 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004463 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005065 | | 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003744 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006450 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006707 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008888 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005955 | | 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004241 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005279 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005914 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.003670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0033 % Double Excitation Contribution (+/-): 0.3516 % / 0.6451 % ||T1||/||T2|| : 9.9664 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 | | 0.686441 | | 3 7 | 1 1 | 63 | | 0.686441 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.009115 | | 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005655 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.016133 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.016133 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.017056 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.017056 | | 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.004030 | | 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.004030 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.009115 | | 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005655 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.008345 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.005849 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006578 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.008345 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.005849 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006578 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.004483 | | 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.006150 | | 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.007037 | | 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.004483 | | 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.006150 | | 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004974 | | 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004974 | | 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.004079 | | 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004741 | | 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.006168 | | 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.008622 | | 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005387 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.011627 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.015476 | | 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004345 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006954 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007484 | | 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.004474 | | 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.006016 | | 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008659 | | 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006933 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005672 | | 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.007207 | | 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005554 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004743 | | 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004644 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019672 | | 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.004079 | | 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004741 | | 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.006168 | | 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.008622 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006954 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007484 | | 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005387 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018816 | | 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.006308 | | 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.007207 | | 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005554 | | 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.004474 | | 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.006016 | | 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008659 | | 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006933 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005672 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004743 | | 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004644 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.015476 | | 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004345 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019672 | | 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.005101 | | 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.004151 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.012967 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.017715 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.007376 | | 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.005421 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | -0.004208 | | 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005643 | | 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.007308 | | 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004943 | | 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004943 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006943 | | 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.005282 | | 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005570 | | 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005570 | | 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.006897 | | 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.004289 | | 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004659 | | 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004659 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004398 | | 1 5 6 6 | 1 2 1 1 | 39 39 | (-) 6783 | 0.004294 | | 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.005101 | | 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.004151 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.012967 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.017715 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.007376 | | 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.005421 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | -0.004208 | | 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005643 | | 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004943 | | 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.007308 | | 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004943 | | 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005570 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006943 | | 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.005282 | | 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005570 | | 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004659 | | 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.006897 | | 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.004289 | | 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004659 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004398 | | 1 5 7 7 | 1 2 1 1 | 42 42 | (-) 9864 | 0.004294 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.007037 | | 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018816 | | 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.006308 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.011627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.003993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8251 % Double Excitation Contribution (+/-): 0.3096 % / 0.8653 % ||T1||/||T2|| : 9.1712 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 | | 0.698048 | | 3 7 | 1 1 | 63 | | -0.698048 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.024052 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.024052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021679 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= 0.830525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790483 21.510133 2 0.830491 22.598807 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.297690689177216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1589 % Double Excitation Contribution (+/-): 0.1875 % / 0.6536 % ||T1||/||T2|| : 10.8579 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 | | 0.900343 | | 5 1 | 2 2 | 16 | | -0.400708 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006592 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008340 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006524 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003692 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006333 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005062 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004476 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004104 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008678 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006057 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005790 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005790 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015106 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013677 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006365 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007070 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004174 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011302 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004104 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011302 | | 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004104 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017952 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009681 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005243 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005243 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006778 | | 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004268 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006267 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004309 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006333 | | 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004728 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009565 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008351 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004836 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004645 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008997 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011448 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004756 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004547 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005358 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003672 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004836 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004645 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008997 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011448 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004756 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004547 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005358 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003672 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004617 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003803 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004617 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011227 | | 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004960 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005891 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003735 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005891 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003735 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010941 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004795 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005251 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010812 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014960 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006771 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004490 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005251 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010812 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004490 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014960 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006771 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008163 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006987 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005075 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008062 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006219 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005632 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004461 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005066 | | 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003743 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006450 | | 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003743 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006703 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008884 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005952 | | 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004239 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005911 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005277 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005277 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008163 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006987 | | 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003743 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005075 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008062 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006219 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005632 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004461 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005066 | | 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003743 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006450 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006703 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008884 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005952 | | 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004239 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005277 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005911 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.003668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0044 % Double Excitation Contribution (+/-): 0.3512 % / 0.6444 % ||T1||/||T2|| : 9.9722 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 | | 0.686440 | | 3 7 | 1 1 | 63 | | 0.686440 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.009111 | | 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005654 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.016124 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.016124 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.017048 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.017048 | | 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.004029 | | 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.004029 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.009111 | | 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005654 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.008336 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.005841 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006573 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.008336 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.005841 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006573 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.004476 | | 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.006142 | | 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.007033 | | 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.004476 | | 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.006142 | | 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004969 | | 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004969 | | 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.004076 | | 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004739 | | 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.006162 | | 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.008614 | | 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005387 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.011620 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.015459 | | 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004345 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006949 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007477 | | 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.004469 | | 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.006014 | | 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008655 | | 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006932 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005670 | | 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.007204 | | 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005553 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004739 | | 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004642 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019654 | | 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.004076 | | 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004739 | | 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.006162 | | 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.008614 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006949 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007477 | | 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005387 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018794 | | 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.006305 | | 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.007204 | | 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005553 | | 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.004469 | | 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.006014 | | 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008655 | | 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006932 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005670 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004739 | | 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004642 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.015459 | | 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004345 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019654 | | 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.005099 | | 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.004149 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.012958 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.017707 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.007374 | | 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.005420 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | -0.004206 | | 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005641 | | 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.007303 | | 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004941 | | 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004941 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006940 | | 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.005276 | | 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005568 | | 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005568 | | 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.006893 | | 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.004286 | | 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004657 | | 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004657 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004395 | | 1 5 6 6 | 1 2 1 1 | 39 39 | (-) 6783 | 0.004292 | | 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.005099 | | 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.004149 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.012958 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.017707 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.007374 | | 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.005420 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | -0.004206 | | 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005641 | | 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004941 | | 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.007303 | | 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004941 | | 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005568 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006940 | | 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.005276 | | 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005568 | | 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004657 | | 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.006893 | | 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.004286 | | 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004657 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004395 | | 1 5 7 7 | 1 2 1 1 | 42 42 | (-) 9864 | 0.004292 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.007033 | | 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018794 | | 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.006305 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.011620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.003991 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.790483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790507 21.510798 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.337674264345281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1597 % Double Excitation Contribution (+/-): 0.1873 % / 0.6530 % ||T1||/||T2|| : 10.8630 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 | | 0.900365 | | 5 1 | 2 2 | 16 | | -0.400668 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006589 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008335 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006523 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003691 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006331 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005060 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004475 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004103 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008677 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006056 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005787 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005787 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015093 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013670 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006360 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007069 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004173 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011294 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004103 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011294 | | 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004103 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017945 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009676 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005240 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005240 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006775 | | 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004268 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006266 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004308 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006331 | | 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004726 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009560 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008348 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004826 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004644 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008988 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011437 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004755 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004543 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005354 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003671 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004826 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004644 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004567 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008988 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011437 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004755 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004543 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005354 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003671 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004616 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003803 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004616 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011218 | | 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004955 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005888 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003733 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005888 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003733 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010936 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004794 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005247 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010804 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014954 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006768 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004489 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005247 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010804 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004489 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014954 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006768 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008156 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006983 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005066 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008055 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006213 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005629 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004458 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005062 | | 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003741 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006446 | | 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003741 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006696 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008880 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005950 | | 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004237 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005906 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005273 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005273 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008156 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006983 | | 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003741 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005066 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008055 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006213 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005629 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004458 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005062 | | 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003741 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006446 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006696 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008880 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005950 | | 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004237 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005273 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005906 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.003667 ******************************************************************************* -------------------------- 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= 0.956206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7652745352 20.8241794042 2 0.8456321434 23.0108211534 3 0.9571984427 26.0466945903 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.362907051376311 @@ 6 2 -198.282549443240157 @@ 6 3 -198.170983143873457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7107 % Double Excitation Contribution : 4.2893 % ||T1||/||T2|| : 4.7238 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 | | 0.966502 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043977 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054111 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.055228 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051548 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043845 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.066251 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.049118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6572 % Double Excitation Contribution : 7.3428 % ||T1||/||T2|| : 3.5523 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 | | 0.896690 | | 5 2 | 2 1 | 16 | | -0.313725 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095604 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.105348 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.062805 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063245 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060575 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.091433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192517 Printed all double excitations greater than 0.054195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5328 % Double Excitation Contribution : 4.4672 % ||T1||/||T2|| : 4.6244 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 | | 0.956234 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.060357 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.051103 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.042423 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066216 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051327 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.048717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042271 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.957198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765276 20.824224 2 0.845632 23.010813 3 0.957200 26.046733 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.170981730467389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7107 % Double Excitation Contribution : 4.2893 % ||T1||/||T2|| : 4.7238 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 | | 0.966502 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043977 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054111 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.055228 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051548 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043845 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.066251 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.049118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6572 % Double Excitation Contribution : 7.3428 % ||T1||/||T2|| : 3.5523 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 | | 0.896689 | | 5 2 | 2 1 | 16 | | -0.313724 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095604 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.105348 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.062805 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063245 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060575 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.091433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192517 Printed all double excitations greater than 0.054195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5328 % Double Excitation Contribution : 4.4672 % ||T1||/||T2|| : 4.6244 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 | | 0.956234 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.060357 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.051103 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.042423 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066216 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051327 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.048717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042271 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= 0.845632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765161 20.821092 2 0.845703 23.012752 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.282478471574905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7333 % Double Excitation Contribution : 4.2667 % ||T1||/||T2|| : 4.7368 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 | | 0.966637 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043848 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054013 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.055033 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051359 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043654 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.065989 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.048878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195687 Printed all double excitations greater than 0.041312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6988 % Double Excitation Contribution : 7.3012 % ||T1||/||T2|| : 3.5632 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 | | 0.896959 | | 5 2 | 2 1 | 16 | | -0.313639 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095355 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.104883 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.062725 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063013 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060204 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.090954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192560 Printed all double excitations greater than 0.054041 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765085 20.819027 Converged root to diff. 0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.363096397949846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7485 % Double Excitation Contribution : 4.2515 % ||T1||/||T2|| : 4.7456 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 | | 0.966714 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043762 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.053944 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.054898 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051222 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043519 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.065814 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.048715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041238 ******************************************************************************* -------------------------- 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= 0.945984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7461955334 20.3050133541 2 0.7974499051 21.6997157556 3 0.9475736761 25.7847913688 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.381986053242059 @@ 6 2 -198.330731681515260 @@ 6 3 -198.180607910459884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.3645 % / 0.9337 % ||T1||/||T2|| : 8.7196 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 | | 0.976336 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027435 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027709 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028829 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3070 % Double Excitation Contribution (+/-): 0.2819 % / 1.4112 % ||T1||/||T2|| : 7.6201 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 | | 0.900865 | | 5 2 | 2 1 | 16 | | -0.376546 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045373 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.043724 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031541 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5907 % Double Excitation Contribution (+/-): 0.3544 % / 1.0549 % ||T1||/||T2|| : 8.3640 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 | | 0.976471 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.025910 | | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.025200 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030824 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026285 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023743 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746200 20.305137 2 0.797452 21.699761 3 0.947578 25.784905 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.180603729351816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.3645 % / 0.9337 % ||T1||/||T2|| : 8.7196 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 | | 0.976336 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027435 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027709 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028829 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3070 % Double Excitation Contribution (+/-): 0.2819 % / 1.4112 % ||T1||/||T2|| : 7.6201 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 | | 0.900865 | | 5 2 | 2 1 | 16 | | -0.376547 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045373 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.043724 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031541 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5907 % Double Excitation Contribution (+/-): 0.3544 % / 1.0549 % ||T1||/||T2|| : 8.3640 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 | | 0.976471 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.025910 | | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.025200 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030824 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026285 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023743 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= 0.797452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746020 20.300229 2 0.797531 21.701931 Converged root to diff. -0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.330650284138358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7108 % Double Excitation Contribution (+/-): 0.3619 % / 0.9273 % ||T1||/||T2|| : 8.7504 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 | | 0.976433 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027367 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027571 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028672 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3202 % Double Excitation Contribution (+/-): 0.2802 % / 1.3996 % ||T1||/||T2|| : 7.6506 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 | | 0.901024 | | 5 2 | 2 1 | 16 | | -0.376310 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045199 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.043409 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031279 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025921 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745968 20.298831 Converged root to diff. 0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.382213267828092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7141 % Double Excitation Contribution (+/-): 0.3610 % / 0.9250 % ||T1||/||T2|| : 8.7615 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 | | 0.976447 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027343 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027524 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028613 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022680 ******************************************************************************* -------------------------- 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= 0.956206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7652745352 20.8241794042 2 0.8456321434 23.0108211534 3 0.9571984427 26.0466945903 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.362907051376283 @@ 7 2 -198.282549443240157 @@ 7 3 -198.170983143873457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7107 % Double Excitation Contribution : 4.2893 % ||T1||/||T2|| : 4.7238 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 | | 0.966502 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043977 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054111 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.055228 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043845 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051548 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.049118 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.066251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6572 % Double Excitation Contribution : 7.3428 % ||T1||/||T2|| : 3.5523 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 | | 0.896690 | | 5 3 | 2 1 | 19 | | -0.313725 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095604 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.062805 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.105348 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063245 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.091433 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192517 Printed all double excitations greater than 0.054195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5328 % Double Excitation Contribution : 4.4672 % ||T1||/||T2|| : 4.6244 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 | | 0.956234 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.051103 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.060357 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.042423 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.048717 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051327 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042271 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.957198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765276 20.824224 2 0.845632 23.010813 3 0.957200 26.046733 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.170981730467361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7107 % Double Excitation Contribution : 4.2893 % ||T1||/||T2|| : 4.7238 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 | | 0.966502 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043977 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054111 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.055228 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043845 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051548 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.049118 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.066251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6572 % Double Excitation Contribution : 7.3428 % ||T1||/||T2|| : 3.5523 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 | | 0.896689 | | 5 3 | 2 1 | 19 | | -0.313724 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095604 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.062805 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.105348 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063245 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.091433 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192517 Printed all double excitations greater than 0.054195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5328 % Double Excitation Contribution : 4.4672 % ||T1||/||T2|| : 4.6244 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 | | 0.956234 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.051103 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.060357 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.042423 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.048717 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051327 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042271 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= 0.845632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765161 20.821092 2 0.845703 23.012752 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.282478471574905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7333 % Double Excitation Contribution : 4.2667 % ||T1||/||T2|| : 4.7368 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 | | 0.966637 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043848 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054013 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.055033 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043654 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051359 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.048878 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.065989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195687 Printed all double excitations greater than 0.041312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6988 % Double Excitation Contribution : 7.3012 % ||T1||/||T2|| : 3.5632 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 | | 0.896959 | | 5 3 | 2 1 | 19 | | -0.313639 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095355 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.062725 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.104883 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063013 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.090954 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192560 Printed all double excitations greater than 0.054041 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765085 20.819027 Converged root to diff. 0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.363096397949818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7485 % Double Excitation Contribution : 4.2515 % ||T1||/||T2|| : 4.7456 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 | | 0.966714 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043762 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.053944 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.054898 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043519 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051222 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.048715 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.065814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041238 ******************************************************************************* -------------------------- 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= 0.945984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7461955334 20.3050133541 2 0.7974499051 21.6997157556 3 0.9475736761 25.7847913688 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.381986053242059 @@ 7 2 -198.330731681515232 @@ 7 3 -198.180607910459884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.3645 % / 0.9337 % ||T1||/||T2|| : 8.7196 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 | | 0.976336 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027435 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027709 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025141 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3070 % Double Excitation Contribution (+/-): 0.2819 % / 1.4112 % ||T1||/||T2|| : 7.6201 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 | | 0.900865 | | 5 3 | 2 1 | 19 | | -0.376546 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045373 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.043724 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039607 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5907 % Double Excitation Contribution (+/-): 0.3544 % / 1.0549 % ||T1||/||T2|| : 8.3640 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 | | 0.976471 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.025200 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.025910 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026311 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026285 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023743 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746200 20.305137 2 0.797452 21.699761 3 0.947578 25.784905 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.180603729351816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.3645 % / 0.9337 % ||T1||/||T2|| : 8.7196 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 | | 0.976336 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027435 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027709 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025141 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3070 % Double Excitation Contribution (+/-): 0.2819 % / 1.4112 % ||T1||/||T2|| : 7.6201 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 | | 0.900865 | | 5 3 | 2 1 | 19 | | -0.376547 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045373 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.043724 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039607 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5907 % Double Excitation Contribution (+/-): 0.3544 % / 1.0549 % ||T1||/||T2|| : 8.3640 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 | | 0.976471 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.025200 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.025910 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026311 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026285 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023743 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= 0.797452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746020 20.300229 2 0.797531 21.701931 Converged root to diff. -0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.330650284138329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7108 % Double Excitation Contribution (+/-): 0.3619 % / 0.9273 % ||T1||/||T2|| : 8.7504 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 | | 0.976433 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027367 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027571 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024992 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3202 % Double Excitation Contribution (+/-): 0.2802 % / 1.3996 % ||T1||/||T2|| : 7.6506 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 | | 0.901024 | | 5 3 | 2 1 | 19 | | -0.376310 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045199 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.043409 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039309 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025921 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745968 20.298831 Converged root to diff. 0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.382213267828064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7141 % Double Excitation Contribution (+/-): 0.3610 % / 0.9250 % ||T1||/||T2|| : 8.7615 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 | | 0.976447 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027343 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027524 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024936 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022680 ******************************************************************************* -------------------------- 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= 1.387253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8863035468 24.1175463375 2 0.8870656569 24.1382844093 3 1.2478984647 33.9570445788 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.241878039844380 @@ 8 2 -198.241115929704591 @@ 8 3 -197.880283121875266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0368 % Double Excitation Contribution : 3.9632 % ||T1||/||T2|| : 4.9226 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 | | 0.690348 | | 3 6 | 1 1 | 24 | | 0.690348 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040928 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1762 % Double Excitation Contribution : 3.8238 % ||T1||/||T2|| : 5.0152 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 | | -0.690561 | | 3 6 | 1 1 | 24 | | 0.690561 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040170 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.040170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9018 % Double Excitation Contribution : 99.0982 % ||T1||/||T2|| : 0.0954 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 | | -0.027217 | | 3 6 | 1 1 | 24 | | 0.027217 | | 6 3 | 1 1 | 14 | | -0.060465 | | 7 2 | 1 1 | 7 | | 0.060465 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.603082 | | 1 4 6 2 | 4 1 1 1 | 42 15 | 3351 | -0.234879 | | 1 4 6 2 | 3 2 1 1 | 41 16 | 3404 | -0.242903 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.603082 | | 3 1 5 2 | 7 5 1 1 | 38 19 | 6479 | 0.242903 | | 4 1 6 2 | 1 4 1 1 | 39 18 | 6426 | 0.234879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.018993 Printed all double excitations greater than 0.199096 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= 1.247898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886143 24.113188 2 0.886900 24.133763 3 1.251178 34.046296 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= 1.251178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886149 24.113332 2 0.886905 24.133918 3 1.251105 34.044288 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.877077000765155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0679 % Double Excitation Contribution : 3.9321 % ||T1||/||T2|| : 4.9429 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 | | 0.690465 | | 3 6 | 1 1 | 24 | | 0.690465 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040699 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2058 % Double Excitation Contribution : 3.7942 % ||T1||/||T2|| : 5.0355 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 | | -0.690673 | | 3 6 | 1 1 | 24 | | 0.690673 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039945 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.039945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.038957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9291 % Double Excitation Contribution : 99.0709 % ||T1||/||T2|| : 0.0968 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 | | -0.026743 | | 3 6 | 1 1 | 24 | | 0.026743 | | 6 3 | 1 1 | 14 | | -0.061773 | | 7 2 | 1 1 | 7 | | 0.061773 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.602757 | | 1 4 6 2 | 4 1 1 1 | 42 15 | 3351 | -0.235756 | | 1 4 6 2 | 3 2 1 1 | 41 16 | 3404 | -0.243416 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.602757 | | 3 1 5 2 | 7 5 1 1 | 38 19 | 6479 | 0.243416 | | 4 1 6 2 | 1 4 1 1 | 39 18 | 6426 | 0.235756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.019278 Printed all double excitations greater than 0.199069 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= 0.886905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885808 24.104054 2 0.886554 24.124351 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= 0.886554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885807 24.104042 2 0.886553 24.124338 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.241628467954911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1373 % Double Excitation Contribution : 3.8627 % ||T1||/||T2|| : 4.9888 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 | | 0.690727 | | 3 6 | 1 1 | 24 | | 0.690727 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040202 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2721 % Double Excitation Contribution : 3.7279 % ||T1||/||T2|| : 5.0818 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 | | -0.690920 | | 3 6 | 1 1 | 24 | | 0.690920 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039443 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.039443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038616 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.885807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.885806 24.104016 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.242375278992739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1373 % Double Excitation Contribution : 3.8627 % ||T1||/||T2|| : 4.9888 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 | | 0.690727 | | 3 6 | 1 1 | 24 | | 0.690727 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040202 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039308 ******************************************************************************* -------------------------- 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= 1.387245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8649792740 23.5372833579 2 0.8880203755 24.1642636230 3 1.2480167748 33.9602639608 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.263202312623719 @@ 8 2 -198.240161211140787 @@ 8 3 -197.880164811757652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7935 % Double Excitation Contribution (+/-): 0.3176 % / 0.8889 % ||T1||/||T2|| : 9.0489 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 | | 0.697914 | | 3 6 | 1 1 | 24 | | 0.697914 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009482 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009482 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005584 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005584 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019591 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019591 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006185 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005685 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006185 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005685 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015588 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015588 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007724 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009002 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007724 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009002 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008782 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006519 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006519 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008782 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007246 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007246 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012033 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007969 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014758 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004510 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008813 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006612 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007250 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007969 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004603 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004603 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012033 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005118 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005118 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006612 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007250 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007163 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008813 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005144 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004405 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015116 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016758 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008918 | | 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005260 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005971 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006303 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005733 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006498 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005533 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006312 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008106 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005918 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004999 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005705 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007723 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004916 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005902 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006429 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005664 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007849 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005746 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005144 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004405 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.015116 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016758 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008918 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005971 | | 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005260 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006303 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006498 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005533 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005733 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008106 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005918 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004999 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006312 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007723 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004916 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005902 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005705 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006429 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005664 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005746 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007163 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006042 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013441 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007680 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004943 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005282 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005309 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010213 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006830 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007893 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019923 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015660 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014758 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016512 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004510 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005161 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006042 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015660 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007680 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004943 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005282 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005309 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010213 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006830 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007893 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005161 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016512 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019923 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.004394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6438 % Double Excitation Contribution (+/-): 0.3732 % / 0.9830 % ||T1||/||T2|| : 8.5284 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 | | -0.699283 | | 3 6 | 1 1 | 24 | | 0.699282 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009466 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009466 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005516 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005516 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019818 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.019818 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006765 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006414 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006765 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006414 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015813 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.015813 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.008159 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009785 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.008159 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.009785 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009114 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006692 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006692 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009114 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007791 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007791 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.014936 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.009437 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015812 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005242 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008970 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007204 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007190 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009437 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005272 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005272 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.014936 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005268 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005268 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007204 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007190 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007311 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008970 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005004 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015278 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016812 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.006078 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006542 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005797 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006630 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005797 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.005216 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.008819 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006310 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005216 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005822 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007081 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005822 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.014377 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.010430 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.011985 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.010865 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.006634 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006749 | | 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | -0.005009 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.005004 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.015278 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.016813 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.006078 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006542 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006630 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005797 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005797 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008819 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006310 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005216 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005216 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.007082 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005822 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005822 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.010429 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006749 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.010865 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007311 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006072 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013420 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007676 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005071 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005383 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005239 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010476 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006735 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007822 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020457 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.018919 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015812 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016877 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005242 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005234 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.006072 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.018919 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007675 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.005071 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005383 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005239 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010476 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006735 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007822 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005234 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016877 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020457 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.013420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.004658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1824 % Double Excitation Contribution (+/-): 0.3486 % / 97.4690 % ||T1||/||T2|| : 0.1494 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 | | 0.044578 | | 3 6 | 1 1 | 24 | | 0.044594 | | 6 3 | 1 1 | 14 | | 0.093503 | | 7 2 | 1 1 | 7 | | 0.093488 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.400008 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.450444 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.224912 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.400020 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.450257 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.224819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.029546 Printed all double excitations greater than 0.197806 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= 1.248017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864799 23.532385 2 0.887859 24.159877 3 1.211063 32.954697 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= 1.211063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864757 23.531222 2 0.887819 24.158793 3 1.212541 32.994929 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= 1.212541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864760 23.531328 2 0.887823 24.158895 3 1.212483 32.993336 Converged root to diff. 0.000059 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.915698759597205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.3147 % / 0.8806 % ||T1||/||T2|| : 9.0919 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 | | 0.697963 | | 3 6 | 1 1 | 24 | | 0.697966 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009461 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009461 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005579 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005579 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019532 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019532 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006152 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005656 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006152 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005656 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015513 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015513 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007658 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008938 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007658 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008938 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008748 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006488 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006488 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008748 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007214 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007214 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011951 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007901 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014603 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004512 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008792 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006593 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007230 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007901 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004587 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004587 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011951 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005119 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005119 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006593 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007230 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007152 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008792 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005132 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004393 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015035 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016698 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008829 | | 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005217 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005927 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006293 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005722 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006463 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005522 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006302 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008066 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005875 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004990 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005691 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007661 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004881 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005885 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006302 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005600 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007830 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005733 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005132 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004393 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.015035 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016698 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008828 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005927 | | 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005217 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006293 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006463 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005522 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005722 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008067 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005875 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004990 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006302 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007660 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004881 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005885 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005691 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006302 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005599 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005733 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007152 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006022 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013336 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007664 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004907 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005273 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005257 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010142 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006795 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007852 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019790 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015552 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014603 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016388 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004512 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005163 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006022 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015552 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007664 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004907 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005273 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005257 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010141 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006795 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007852 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005163 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016388 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019790 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.004373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6587 % Double Excitation Contribution (+/-): 0.3686 % / 0.9728 % ||T1||/||T2|| : 8.5763 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 | | -0.699345 | | 3 6 | 1 1 | 24 | | 0.699346 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009446 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009446 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005511 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005511 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019753 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.019753 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006733 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006383 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006733 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006384 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015731 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.015731 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.008093 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009716 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.008093 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.009716 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009082 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006662 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006662 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009082 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007758 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007758 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.014845 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.009361 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015640 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005243 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008947 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007183 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007170 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009361 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005255 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005255 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.014846 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005269 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005269 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007183 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007170 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007300 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008947 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004992 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015191 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016749 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.005959 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006532 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005786 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006594 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005786 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.005208 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.008770 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006262 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005208 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005812 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007010 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005812 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.014054 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.010190 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.011826 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.010743 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.006537 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006671 | | 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | -0.004958 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004992 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.015192 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.016749 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.005959 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006532 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006594 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005786 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005786 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008770 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006262 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005208 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005208 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.007010 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005812 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005812 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.010190 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006672 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.010743 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007300 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006052 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013315 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007659 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005035 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005374 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005182 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010399 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006701 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007782 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020313 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.018799 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015640 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016744 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005243 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005235 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.006052 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.018799 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007659 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.005035 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005374 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005182 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010399 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006701 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007782 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005235 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016744 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020313 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.013314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.004633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0998 % Double Excitation Contribution (+/-): 29.6213 % / 70.2790 % ||T1||/||T2|| : 0.0316 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 | | 0.019050 | | 2 7 | 2 1 | 32 | | -0.009957 | | 3 6 | 1 1 | 24 | | -0.019050 | | 3 6 | 2 1 | 25 | | 0.009957 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.466910 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.509638 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.243189 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.261475 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.509638 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.261475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.006318 Printed all double excitations greater than 0.199900 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= 0.887823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864429 23.522305 2 0.887526 24.150801 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= 0.887526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864428 23.522287 2 0.887525 24.150783 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.240656625255951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8237 % Double Excitation Contribution (+/-): 0.3099 % / 0.8664 % ||T1||/||T2|| : 9.1660 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 | | 0.698040 | | 3 6 | 1 1 | 24 | | 0.698040 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009432 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009432 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005572 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005572 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019428 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019428 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006098 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005606 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006098 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005606 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015378 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015378 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007548 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008827 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007548 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008827 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008703 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006447 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006447 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008703 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007168 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007168 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011813 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007785 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014336 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004514 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008761 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006565 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007200 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007785 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004563 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004563 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011813 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005120 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005120 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006565 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007200 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007137 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008761 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005116 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004377 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.014894 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016598 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008660 | | 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005136 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005841 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006276 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005704 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006410 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005504 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006287 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007988 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005804 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004976 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005666 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007534 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004819 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005859 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006070 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005472 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007800 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005713 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005116 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004377 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.014894 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016598 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008660 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005841 | | 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005136 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006276 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006410 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005504 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005704 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007988 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005804 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004976 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006287 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007534 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004819 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005859 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005666 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006070 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005472 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005713 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007137 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005988 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013169 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007634 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004853 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005258 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005169 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010019 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006745 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007791 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019549 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015375 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014336 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016167 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004514 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005168 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005988 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015375 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007634 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004853 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005258 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005169 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010019 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006745 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007791 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005168 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016167 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019549 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.004338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6836 % Double Excitation Contribution (+/-): 0.3609 % / 0.9555 % ||T1||/||T2|| : 8.6582 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 | | -0.699443 | | 3 6 | 1 1 | 24 | | 0.699443 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009417 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009417 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005505 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005505 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019643 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.019643 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006679 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006332 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006679 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006332 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015590 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.015590 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007981 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009600 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.007981 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.009600 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009036 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006620 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006620 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009036 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007707 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007707 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.014697 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.009238 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015356 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005247 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008915 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007151 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007142 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009238 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005228 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005228 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.014697 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005269 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005269 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007151 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007142 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007283 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008915 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004979 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015046 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016644 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.005724 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006515 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005769 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006537 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005769 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.005195 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.008677 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006184 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005195 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005796 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006889 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005796 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.013493 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.009773 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.011546 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.010511 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.006352 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006510 | | 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | -0.004865 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004979 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.015046 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.016644 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.005724 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006515 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006537 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005769 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005769 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008677 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006184 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005195 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005195 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.006889 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005796 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005796 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.009773 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006510 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.010511 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007283 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006020 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013146 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007632 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004977 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005359 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005090 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010271 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006650 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007719 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020067 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.018605 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015356 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016518 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005247 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005239 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.006020 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.018605 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007632 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.004977 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005359 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005090 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010271 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006650 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007719 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005239 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016518 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020067 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.013146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.004589 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864407 23.521699 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 -198.263775034987788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8247 % Double Excitation Contribution (+/-): 0.3096 % / 0.8657 % ||T1||/||T2|| : 9.1700 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 | | 0.698046 | | 3 6 | 1 1 | 24 | | 0.698046 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009429 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009429 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005571 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005571 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019423 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019423 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006095 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005603 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006095 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005603 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015372 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015372 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007542 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008821 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007542 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008821 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008697 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006442 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006442 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008697 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007164 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007164 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011805 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007779 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014323 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004515 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008759 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006563 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007198 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007779 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004561 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004561 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011805 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005121 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005121 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006563 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007198 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007135 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008759 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005114 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004375 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.014887 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016592 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008652 | | 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005134 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005837 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006275 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005703 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006405 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005502 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006286 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007987 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005799 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004975 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005665 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007532 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004816 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005857 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006062 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005467 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007797 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005711 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005114 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004375 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.014887 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016592 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008652 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005837 | | 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005134 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006275 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006405 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005502 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005703 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007987 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005799 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004975 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006286 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007532 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004816 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005857 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005665 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006062 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005467 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005711 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007135 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005986 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013157 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007633 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004848 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005257 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005165 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010012 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006739 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007785 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019540 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015363 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014323 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016158 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004515 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005168 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005986 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015363 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007633 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004848 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005257 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005165 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010012 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006739 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007785 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005168 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016158 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019540 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.004336 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6219987271 Total MP2 energy: -199.1099058460 Total CC2 energy: -199.1127682074 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0560173 | 28.73569 | 231769.002 | 97.35 | | ^1Ag | 2 | 1.1251293 | 30.61633 | 246937.335 | 96.35 | | ^1Ag | 3 | 1.1679717 | 31.78213 | 256340.156 | 96.80 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9800555 | 26.66867 | 215097.309 | 99.33 | | ^3Ag | 2 | 1.0275335 | 27.96061 | 225517.534 | 99.11 | | ^3Ag | 3 | 1.1211865 | 30.50904 | 246071.992 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5021571 | 13.66439 | 110210.747 | 97.49 | | ^1B3u | 2 | 0.8855962 | 24.09830 | 194365.889 | 96.47 | | ^1B3u | 3 | 1.1313653 | 30.78602 | 248305.985 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4418519 | 12.02340 | 96975.279 | 99.18 | | ^3B3u | 2 | 0.8613212 | 23.43774 | 189038.150 | 98.82 | | ^3B3u | 3 | 1.0989564 | 29.90413 | 241193.058 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5021571 | 13.66439 | 110210.747 | 97.49 | | ^1B2u | 2 | 0.8855962 | 24.09830 | 194365.889 | 96.47 | | ^1B2u | 3 | 1.1313653 | 30.78602 | 248305.985 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4418519 | 12.02340 | 96975.279 | 99.18 | | ^3B2u | 2 | 0.8613212 | 23.43774 | 189038.150 | 98.82 | | ^3B2u | 3 | 1.0989564 | 29.90413 | 241193.058 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0524020 | 28.63732 | 230975.542 | 97.21 | | ^1B1g | 2 | 1.0560175 | 28.73570 | 231769.044 | 97.00 | | ^1B1g | 3 | 1.2440282 | 33.85173 | 273032.631 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0275332 | 27.96060 | 225517.474 | 99.11 | | ^3B1g | 2 | 1.0534640 | 28.66621 | 231208.620 | 98.96 | | ^3B1g | 3 | 1.2318401 | 33.52007 | 270357.648 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8796378 | 23.93616 | 193058.187 | 96.98 | | ^1B1u | 2 | 0.8824504 | 24.01270 | 193675.478 | 97.05 | | ^1B1u | 3 | 0.9910502 | 26.96785 | 217510.371 | 96.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7968278 | 21.68279 | 174883.491 | 99.36 | | ^3B1u | 2 | 0.8278841 | 22.52787 | 181699.560 | 99.16 | | ^3B1u | 3 | 0.8610626 | 23.43070 | 188981.388 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7609691 | 20.70702 | 167013.412 | 96.76 | | ^1B2g | 2 | 0.8555038 | 23.27944 | 187761.379 | 96.36 | | ^1B2g | 3 | 0.9540722 | 25.96163 | 209394.644 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7418397 | 20.18648 | 162814.986 | 98.93 | | ^3B2g | 2 | 0.8029964 | 21.85064 | 176237.333 | 98.93 | | ^3B2g | 3 | 0.9450788 | 25.71690 | 207420.824 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7609691 | 20.70702 | 167013.412 | 96.76 | | ^1B3g | 2 | 0.8555038 | 23.27944 | 187761.379 | 96.36 | | ^1B3g | 3 | 0.9540722 | 25.96163 | 209394.644 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7418397 | 20.18648 | 162814.986 | 98.93 | | ^3B3g | 2 | 0.8029964 | 21.85064 | 176237.333 | 98.93 | | ^3B3g | 3 | 0.9450788 | 25.71690 | 207420.824 | 98.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8824502 | 24.01269 | 193675.439 | 97.05 | | ^1Au | 2 | 0.8832789 | 24.03524 | 193857.312 | 97.16 | | ^1Au | 3 | 1.4172001 | 38.56398 | 311039.461 | 95.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8610638 | 23.43074 | 188981.648 | 99.02 | | ^3Au | 2 | 0.8844101 | 24.06602 | 194105.588 | 98.93 | | ^3Au | 3 | 1.4041980 | 38.21017 | 308185.829 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0567509231 2 ^1Ag -197.9876389117 3 ^1Ag -197.9447965065 1 ^3Ag -198.1327127447 2 ^3Ag -198.0852347073 3 ^3Ag -197.9915817069 1 ^1B3u -198.6106110923 2 ^1B3u -198.2271720467 3 ^1B3u -197.9814028845 1 ^3B3u -198.6709163192 2 ^3B3u -198.2514470138 3 ^3B3u -198.0138117630 1 ^1B2u -198.6106110923 2 ^1B2u -198.2271720467 3 ^1B2u -197.9814028845 1 ^3B2u -198.6709163192 2 ^3B2u -198.2514470138 3 ^3B2u -198.0138117630 1 ^1B1g -198.0603661928 2 ^1B1g -198.0567507317 3 ^1B1g -197.8687399953 1 ^3B1g -198.0852349820 2 ^3B1g -198.0593042121 3 ^3B1g -197.8809281149 1 ^1B1u -198.2331303782 2 ^1B1u -198.2303177916 3 ^1B1u -198.1217180292 1 ^3B1u -198.3159403837 2 ^3B1u -198.2848840905 3 ^3B1u -198.2517056388 1 ^1B2g -198.3517991039 2 ^1B2g -198.2572644070 3 ^1B2g -198.1586960017 1 ^3B2g -198.3709285383 2 ^3B2g -198.3097718260 3 ^3B2g -198.1676893863 1 ^1B3g -198.3517991039 2 ^1B3g -198.2572644070 3 ^1B3g -198.1586960017 1 ^3B3g -198.3709285383 2 ^3B3g -198.3097718260 3 ^3B3g -198.1676893863 1 ^1Au -198.2303179709 2 ^1Au -198.2294892928 3 ^1Au -197.6955681309 1 ^3Au -198.2517044546 2 ^3Au -198.2283580645 3 ^3Au -197.7085702384 Total SCF energy: -198.6219987271 Total RSTAR energy: -199.1127682074 Total CCSD energy: -199.1163395656 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0551217 | 28.71132 | 231572.447 | 96.01 | | ^1Ag | 2 | 1.1218201 | 30.52628 | 246211.041 | 89.68 | | ^1Ag | 3 | 1.1705248 | 31.85160 | 256900.498 | 95.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9793528 | 26.64955 | 214943.103 | 99.34 | | ^3Ag | 2 | 1.0286187 | 27.99014 | 225755.711 | 99.14 | | ^3Ag | 3 | 1.1207986 | 30.49848 | 245986.867 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5025172 | 13.67419 | 110289.779 | 97.11 | | ^1B3u | 2 | 0.8884910 | 24.17707 | 195001.224 | 96.04 | | ^1B3u | 3 | 1.1348799 | 30.88165 | 249077.336 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4402673 | 11.98028 | 96627.511 | 99.11 | | ^3B3u | 2 | 0.8631797 | 23.48831 | 189446.034 | 98.79 | | ^3B3u | 3 | 1.1010409 | 29.96085 | 241650.533 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5025172 | 13.67419 | 110289.779 | 97.11 | | ^1B2u | 2 | 0.8884910 | 24.17707 | 195001.224 | 96.04 | | ^1B2u | 3 | 1.1348799 | 30.88165 | 249077.336 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4402673 | 11.98028 | 96627.511 | 99.11 | | ^3B2u | 2 | 0.8631797 | 23.48831 | 189446.034 | 98.79 | | ^3B2u | 3 | 1.1010409 | 29.96085 | 241650.533 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0542787 | 28.68838 | 231387.424 | 97.05 | | ^1B1g | 2 | 1.0551221 | 28.71133 | 231572.523 | 95.13 | | ^1B1g | 3 | 1.1899026 | 32.37890 | 261153.439 | 3.84 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0286182 | 27.99013 | 225755.603 | 99.14 | | ^3B1g | 2 | 1.0515347 | 28.61372 | 230785.198 | 98.30 | | ^3B1g | 3 | 1.1583711 | 31.52088 | 254233.076 | 14.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8826327 | 24.01766 | 193715.485 | 96.69 | | ^1B1u | 2 | 0.8845014 | 24.06851 | 194125.619 | 96.80 | | ^1B1u | 3 | 0.9951984 | 27.08073 | 218420.808 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7904186 | 21.50838 | 173476.820 | 99.26 | | ^3B1u | 2 | 0.8283581 | 22.54077 | 181803.584 | 99.18 | | ^3B1u | 3 | 0.8628292 | 23.47878 | 189369.124 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7640800 | 20.79168 | 167696.184 | 96.50 | | ^1B2g | 2 | 0.8482609 | 23.08235 | 186171.736 | 94.46 | | ^1B2g | 3 | 0.9562056 | 26.01968 | 209862.870 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7443675 | 20.25527 | 163369.772 | 98.95 | | ^3B2g | 2 | 0.7989603 | 21.74082 | 175351.523 | 98.70 | | ^3B2g | 3 | 0.9459835 | 25.74152 | 207619.382 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7640800 | 20.79168 | 167696.184 | 96.50 | | ^1B3g | 2 | 0.8482609 | 23.08235 | 186171.736 | 94.46 | | ^1B3g | 3 | 0.9562056 | 26.01968 | 209862.870 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7443675 | 20.25527 | 163369.772 | 98.95 | | ^3B3g | 2 | 0.7989603 | 21.74082 | 175351.523 | 98.70 | | ^3B3g | 3 | 0.9459835 | 25.74152 | 207619.382 | 98.88 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8845013 | 24.06850 | 194125.597 | 96.80 | | ^1Au | 2 | 0.8852595 | 24.08914 | 194292.001 | 96.94 | | ^1Au | 3 | 1.3872528 | 37.74907 | 304466.795 | 14.31 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8628261 | 23.47869 | 189368.440 | 99.04 | | ^3Au | 2 | 0.8861643 | 24.11376 | 194490.573 | 98.94 | | ^3Au | 3 | 1.3872453 | 37.74886 | 304465.141 | 64.75 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0612178533 2 ^1Ag -197.9945195079 3 ^1Ag -197.9458147590 1 ^3Ag -198.1369867193 2 ^3Ag -198.0877208498 3 ^3Ag -197.9955409235 1 ^1B3u -198.6138223544 2 ^1B3u -198.2278486060 3 ^1B3u -197.9814597075 1 ^3B3u -198.6760722246 2 ^3B3u -198.2531599125 3 ^3B3u -198.0152987136 1 ^1B2u -198.6138223544 2 ^1B2u -198.2278486060 3 ^1B2u -197.9814597075 1 ^3B2u -198.6760722246 2 ^3B2u -198.2531599125 3 ^3B2u -198.0152987136 1 ^1B1g -198.0620608776 2 ^1B1g -198.0612175045 3 ^1B1g -197.9264369336 1 ^3B1g -198.0877213416 2 ^3B1g -198.0648048238 3 ^3B1g -197.9579684268 1 ^1B1u -198.2337068625 2 ^1B1u -198.2318381539 3 ^1B1u -198.1211411268 1 ^3B1u -198.3259210092 2 ^3B1u -198.2879814804 3 ^3B1u -198.2535103436 1 ^1B2g -198.3522595234 2 ^1B2g -198.2680787131 3 ^1B2g -198.1601339657 1 ^3B2g -198.3719721084 2 ^3B2g -198.3173792316 3 ^3B2g -198.1703560476 1 ^1B3g -198.3522595234 2 ^1B3g -198.2680787131 3 ^1B3g -198.1601339657 1 ^3B3g -198.3719721084 2 ^3B3g -198.3173792316 3 ^3B3g -198.1703560476 1 ^1Au -198.2318382561 2 ^1Au -198.2310800661 3 ^1Au -197.7290867601 1 ^3Au -198.2535134574 2 ^3Au -198.2301753042 3 ^3Au -197.7290942961 Total SCF energy: -198.6219987271 Total RSTAR energy: -199.1163395656 Total CC3 energy: -199.1281815866 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0134335 | 27.57693 | 222422.940 | 19.98 | | ^1Ag | 2 | 1.0341558 | 28.14081 | 226970.964 | 14.40 | | ^1Ag | 3 | 1.0658591 | 29.00350 | 233929.040 | 88.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9816866 | 26.71305 | 215455.303 | 99.23 | | ^3Ag | 2 | 1.0303107 | 28.03618 | 226127.069 | 98.97 | | ^3Ag | 3 | 1.1208308 | 30.49936 | 245993.932 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5025862 | 13.67607 | 110304.919 | 96.70 | | ^1B3u | 2 | 0.8878554 | 24.15978 | 194861.742 | 94.98 | | ^1B3u | 3 | 1.1339274 | 30.85573 | 248868.302 | 93.11 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4405922 | 11.98912 | 96698.804 | 98.98 | | ^3B3u | 2 | 0.8630067 | 23.48361 | 189408.065 | 98.46 | | ^3B3u | 3 | 1.1004897 | 29.94585 | 241529.573 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5025862 | 13.67607 | 110304.919 | 96.70 | | ^1B2u | 2 | 0.8878554 | 24.15978 | 194861.742 | 94.98 | | ^1B2u | 3 | 1.1339274 | 30.85573 | 248868.302 | 93.11 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4405922 | 11.98912 | 96698.804 | 98.98 | | ^3B2u | 2 | 0.8630067 | 23.48361 | 189408.065 | 98.46 | | ^3B2u | 3 | 1.1004897 | 29.94585 | 241529.573 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0134278 | 27.57677 | 222421.686 | 13.59 | | ^1B1g | 2 | 1.0557638 | 28.72880 | 231713.378 | 96.48 | | ^1B1g | 3 | 1.0658596 | 29.00352 | 233929.147 | 83.77 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9781146 | 26.61585 | 214671.330 | 17.67 | | ^3B1g | 2 | 1.0303116 | 28.03620 | 226127.253 | 98.97 | | ^3B1g | 3 | 1.0603386 | 28.85328 | 232717.424 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8838200 | 24.04997 | 193976.064 | 96.08 | | ^1B1u | 2 | 0.8858072 | 24.10404 | 194412.213 | 96.14 | | ^1B1u | 3 | 0.9934071 | 27.03198 | 218027.652 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7905073 | 21.51080 | 173496.302 | 99.16 | | ^3B1u | 2 | 0.8304909 | 22.59881 | 182271.682 | 99.00 | | ^3B1u | 3 | 0.8644071 | 23.52171 | 189715.418 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7650852 | 20.81903 | 167916.788 | 95.75 | | ^1B2g | 2 | 0.8457031 | 23.01275 | 185610.378 | 92.70 | | ^1B2g | 3 | 0.9571999 | 26.04673 | 210081.084 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7459683 | 20.29883 | 163721.120 | 98.71 | | ^3B2g | 2 | 0.7975313 | 21.70193 | 175037.887 | 98.32 | | ^3B2g | 3 | 0.9475779 | 25.78491 | 207969.299 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7650852 | 20.81903 | 167916.788 | 95.75 | | ^1B3g | 2 | 0.8457031 | 23.01275 | 185610.378 | 92.70 | | ^1B3g | 3 | 0.9571999 | 26.04673 | 210081.084 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7459683 | 20.29883 | 163721.120 | 98.71 | | ^3B3g | 2 | 0.7975313 | 21.70193 | 175037.887 | 98.32 | | ^3B3g | 3 | 0.9475779 | 25.78491 | 207969.299 | 98.59 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8858063 | 24.10402 | 194412.011 | 96.14 | | ^1Au | 2 | 0.8865531 | 24.12434 | 194575.917 | 96.27 | | ^1Au | 3 | 1.2511046 | 34.04429 | 274585.715 | 0.93 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8644066 | 23.52170 | 189715.308 | 98.82 | | ^3Au | 2 | 0.8875250 | 24.15078 | 194789.212 | 98.68 | | ^3Au | 3 | 1.2124828 | 32.99334 | 266109.219 | 0.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1147480963 2 ^1Ag -198.0940257731 3 ^1Ag -198.0623224437 1 ^3Ag -198.1464949842 2 ^3Ag -198.0978708431 3 ^3Ag -198.0073507528 1 ^1B3u -198.6255953890 2 ^1B3u -198.2403261525 3 ^1B3u -197.9942541580 1 ^3B3u -198.6875894111 2 ^3B3u -198.2651749338 3 ^3B3u -198.0276918698 1 ^1B2u -198.6255953890 2 ^1B2u -198.2403261525 3 ^1B2u -197.9942541580 1 ^3B2u -198.6875894111 2 ^3B2u -198.2651749338 3 ^3B2u -198.0276918698 1 ^1B1g -198.1147538099 2 ^1B1g -198.0724177430 3 ^1B1g -198.0623219559 1 ^3B1g -198.1500670301 2 ^3B1g -198.0978700015 3 ^3B1g -198.0678429726 1 ^1B1u -198.2443615995 2 ^1B1u -198.2423743606 3 ^1B1u -198.1347745020 1 ^3B1u -198.3376742643 2 ^3B1u -198.2976906892 3 ^3B1u -198.2637745300 1 ^1B2g -198.3630963979 2 ^1B2g -198.2824784716 3 ^1B2g -198.1709817305 1 ^3B2g -198.3822132678 2 ^3B2g -198.3306502841 3 ^3B2g -198.1806037294 1 ^1B3g -198.3630963979 2 ^1B3g -198.2824784716 3 ^1B3g -198.1709817305 1 ^3B3g -198.3822132678 2 ^3B3g -198.3306502841 3 ^3B3g -198.1806037294 1 ^1Au -198.2423752790 2 ^1Au -198.2416284680 3 ^1Au -197.8770770008 1 ^3Au -198.2637750350 2 ^3Au -198.2406566253 3 ^3Au -197.9156987596 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7638.148 1947.751 Date and time (Linux) : Wed Oct 9 12:17:23 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 7 minutes 19 seconds Total wall time used in DALTON: 32 minutes 28 seconds Date and time (Linux) : Wed Oct 9 12:17:23 2019 Host name : nazare073.cluster