************************************************************************ *************** 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 11:46:20 2019 Host name : nazare090.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 2.100 ******************************************************************* *********** 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 1.05000000 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 1.0500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 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: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.730809 0.000000 1.000000 0.000000 IC 11.730809 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 43081.34 MHz ( 1.437039 cm-1) @ Nuclear repulsion energy : 38.571428571429 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 0.38 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.10 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.394480 -1.977495 -0.759745 Huckel EHT eigenvalues for symmetry : 2 -0.851305 Huckel EHT eigenvalues for symmetry : 3 -0.851305 Huckel EHT eigenvalues for symmetry : 5 -26.395641 -1.375592 -0.467446 Huckel EHT eigenvalues for symmetry : 6 -0.608695 Huckel EHT eigenvalues for symmetry : 7 -0.608695 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:46:20 2019 Host name : nazare090.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 -198.383421998 3.11D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995590 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.663201930 7.05D-01 -2.80D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991764 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.679497999 1.65D-01 -1.63D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996733 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.680878352 4.72D-02 -1.38D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994988 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.680978879 6.40D-03 -1.01D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995409 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.680980878 7.79D-04 -2.00D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995360 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.680980915 8.20D-05 -3.62D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995364 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.680980915 7.65D-06 -4.64D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995363 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.680980915 6.57D-07 -3.87D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.680980915112 6.57D-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 -26.39478512 -2.01131922 -0.87612541 0.68613268 0.87951824 1.95912435 2.82910249 3.29033400 4.21242980 6.74024544 6.79012119 8.70421489 9.13492700 10.64508503 13.69592087 22.28702616 2 B3u -0.91305233 0.80650033 1.97842512 3.76693637 6.62852620 7.20032107 8.80657147 9.04559497 3 B2u -0.91305233 0.80650033 1.97842512 3.76693637 6.62852620 7.20032107 8.80657147 9.04559497 4 B1g 1.95912435 6.74024544 8.70421489 5 B1u -26.39416415 -1.39143742 0.42070734 0.84052078 1.33068243 2.45684021 3.09710565 3.55396128 6.50133526 7.97032024 8.49936986 8.96535272 10.39105200 13.50046484 15.59233440 22.25352115 6 B2g -0.57682703 0.95363460 3.14572045 4.22970033 7.42787761 8.81801105 9.10464950 10.06111361 7 B3g -0.57682703 0.95363460 3.14572045 4.22970033 7.42787761 8.81801105 9.10464950 10.06111361 8 Au 2.45684021 7.97032024 8.96535272 E(LUMO) : 0.42070734 au (symmetry 5) - E(HOMO) : -0.57682703 au (symmetry 7) ------------------------------------------ gap : 0.99753438 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.166 0.034 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.680980915112 @ Nuclear repulsion: 38.571428571429 @ Electronic energy: -237.252409486541 @ Final gradient norm: 0.000000656994 Date and time (Linux) : Wed Oct 9 11:46:20 2019 Host name : nazare090.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 0.7037 -0.0038 0.0014 0.0333 0.0313 -0.0000 0.1443 2 F :s -0.0112 0.6360 0.2284 -0.2060 0.0948 -0.0000 0.6364 3 F :s 0.0040 -0.0024 -0.0110 -0.5208 0.0631 0.0000 -0.4804 4 F :s 0.0011 -0.0830 0.1604 2.0221 -0.0187 0.0000 0.8197 5 F :pz -0.0035 -0.2037 0.6501 -0.1184 -0.0485 0.0000 -0.2907 6 F :pz 0.0019 0.0086 0.0020 -0.0951 -0.8904 -0.0000 1.0498 7 F :pz 0.0011 0.0497 -0.0555 0.1038 1.1120 0.0000 -0.5403 8 F :dxx 0.0008 -0.0021 0.0021 -0.0505 -0.0029 0.0041 -0.0606 9 F :dyy 0.0008 -0.0021 0.0021 -0.0505 -0.0029 -0.0041 -0.0606 10 F :dzz 0.0009 0.0056 -0.0078 -0.0525 0.0104 -0.0000 -0.0345 11 F :dxx 0.0016 -0.0029 -0.0033 -0.3690 0.0459 -0.3303 -0.5968 12 F :dyy 0.0016 -0.0029 -0.0033 -0.3690 0.0459 0.3303 -0.5968 13 F :dzz 0.0014 0.0135 -0.0271 -0.3795 0.0647 -0.0000 0.0669 14 F :fxxz 0.0001 0.0005 -0.0018 0.0049 0.0606 0.0095 -0.0715 15 F :fyyz 0.0001 0.0005 -0.0018 0.0049 0.0606 -0.0095 -0.0715 16 F :fzzz 0.0000 -0.0035 0.0029 0.0076 0.0588 0.0000 -0.0655 Orbital 8 9 10 11 12 13 1 F :s -0.6702 0.0856 -0.0000 0.1675 -0.0000 -0.1718 2 F :s -3.0416 0.4338 -0.0000 0.3368 -0.0000 -0.5357 3 F :s 0.8697 -0.0451 0.0000 -0.1651 0.0000 0.2055 4 F :s -0.3888 -0.1981 0.0000 -0.2442 -0.0000 0.1187 5 F :pz -0.4054 -2.5267 -0.0000 0.4829 -0.0000 -0.3510 6 F :pz 0.8991 3.8357 0.0000 0.4563 0.0000 3.4401 7 F :pz -0.0914 0.2258 0.0000 -0.2105 -0.0000 -0.4344 8 F :dxx 0.1281 -0.0058 -0.0084 -0.1160 -0.4068 0.1639 9 F :dyy 0.1281 -0.0058 0.0084 -0.1160 0.4068 0.1639 10 F :dzz 0.1302 0.0065 -0.0000 0.1661 -0.0000 -0.1673 11 F :dxx 0.6358 -0.0247 -0.0349 0.0929 0.1861 -0.0262 12 F :dyy 0.6358 -0.0247 0.0349 0.0929 -0.1861 -0.0262 13 F :dzz 0.8078 -0.1226 -0.0000 -0.1180 0.0000 0.1293 14 F :fxxz -0.0711 -0.2428 -0.3367 0.0431 0.0177 -0.5996 15 F :fyyz -0.0711 -0.2428 0.3367 0.0431 -0.0177 -0.5996 16 F :fzzz -0.0482 -0.3090 0.0000 -0.2616 0.0000 -0.4786 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6664 -0.2020 0.2406 -2.4363 0.0688 -0.0000 0.0447 2 F :px 0.0085 -0.8896 -0.0344 3.9813 -0.6161 0.0000 3.1089 3 F :px -0.0422 0.8586 -0.0772 0.2491 0.0920 -0.0000 -0.3948 4 F :dxz -0.0076 0.0023 0.0113 0.0055 -0.1558 0.0000 -0.1881 5 F :dxz -0.0250 0.0399 0.5955 0.1163 0.1468 -0.0000 0.1237 6 F :fxxx -0.0012 0.0627 0.0026 -0.2887 -0.0189 -0.1433 -0.5363 7 F :fxyy -0.0012 0.0627 0.0026 -0.2887 -0.0189 0.4299 -0.5363 8 F :fxzz 0.0042 0.0618 0.0054 -0.2928 0.4779 -0.0000 -0.4870 Orbital 8 1 F :px 0.0658 2 F :px 0.5276 3 F :px -0.0931 4 F :dxz 0.7941 5 F :dxz -0.3522 6 F :fxxx -0.1318 7 F :fxyy -0.1318 8 F :fxzz -0.0179 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6664 -0.2020 0.2406 -2.4363 0.0688 0.0000 0.0447 2 F :py 0.0085 -0.8896 -0.0344 3.9813 -0.6161 -0.0000 3.1089 3 F :py -0.0422 0.8586 -0.0772 0.2491 0.0920 -0.0000 -0.3948 4 F :dyz -0.0076 0.0023 0.0113 0.0055 -0.1558 0.0000 -0.1881 5 F :dyz -0.0250 0.0399 0.5955 0.1163 0.1468 -0.0000 0.1237 6 F :fxxy -0.0012 0.0627 0.0026 -0.2887 -0.0189 0.4299 -0.5363 7 F :fyyy -0.0012 0.0627 0.0026 -0.2887 -0.0189 -0.1433 -0.5363 8 F :fyzz 0.0042 0.0618 0.0054 -0.2928 0.4779 -0.0000 -0.4870 Orbital 8 1 F :py 0.0658 2 F :py 0.5276 3 F :py -0.0931 4 F :dyz 0.7941 5 F :dyz -0.3522 6 F :fxxy -0.1318 7 F :fyyy -0.1318 8 F :fyzz -0.0179 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0082 0.0169 0.8135 2 F :dxy 0.6607 0.0697 -0.3722 3 F :fxyz -0.0191 0.6733 -0.0355 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7030 0.0030 0.0106 0.0488 -0.1508 -0.0000 -0.2021 2 F :s -0.0137 0.7142 -0.3310 0.1586 -0.7933 -0.0000 -0.8288 3 F :s 0.0049 0.0019 -0.0025 -0.1931 -0.8161 0.0000 0.1865 4 F :s -0.0014 0.0573 -1.3426 -0.2115 8.0308 -0.0000 2.6388 5 F :pz -0.0043 0.1832 0.5757 -0.6304 0.1695 -0.0000 -0.9117 6 F :pz 0.0056 -0.0233 -0.0631 -0.3095 0.1648 0.0000 0.2958 7 F :pz 0.0028 -0.0386 1.1401 1.3160 -2.9971 0.0000 -1.2850 8 F :dxx 0.0010 0.0015 -0.0065 -0.0238 -0.0552 0.0011 0.0383 9 F :dyy 0.0010 0.0015 -0.0065 -0.0238 -0.0552 -0.0011 0.0383 10 F :dzz 0.0009 -0.0021 0.0080 -0.0133 -0.0748 0.0000 0.0027 11 F :dxx 0.0020 0.0038 0.0100 -0.0926 -0.6499 -0.3839 -0.1201 12 F :dyy 0.0020 0.0038 0.0100 -0.0926 -0.6499 0.3839 -0.1201 13 F :dzz 0.0006 -0.0023 -0.0250 -0.2739 -0.5943 -0.0000 0.9513 14 F :fxxz -0.0003 0.0005 0.0070 0.0181 -0.0038 -0.0045 -0.0367 15 F :fyyz -0.0003 0.0005 0.0070 0.0181 -0.0038 0.0045 -0.0367 16 F :fzzz -0.0000 0.0012 0.0118 0.0324 -0.0132 -0.0000 -0.0881 Orbital 8 9 10 11 12 1 F :s 0.4864 0.0860 -0.0000 -0.0167 -0.0000 2 F :s 2.3625 0.4268 -0.0000 0.0926 -0.0000 3 F :s -1.2308 -0.3735 -0.0000 -0.0679 0.0000 4 F :s 4.8804 -0.1559 0.0000 1.9459 -0.0000 5 F :pz 0.0701 -2.4688 0.0000 0.4448 -0.0000 6 F :pz 0.0105 5.2796 -0.0000 0.7043 0.0000 7 F :pz -1.5637 0.8507 -0.0000 -1.2013 0.0000 8 F :dxx -0.1436 -0.0220 0.1064 0.1743 0.4008 9 F :dyy -0.1436 -0.0220 -0.1064 0.1743 -0.4008 10 F :dzz -0.1314 -0.0618 -0.0000 -0.3964 0.0000 11 F :dxx -1.1465 -0.1672 -0.0129 -0.2915 -0.2400 12 F :dyy -1.1465 -0.1672 0.0129 -0.2915 0.2400 13 F :dzz -0.8437 -1.0997 -0.0000 0.4488 -0.0000 14 F :fxxz 0.0010 -0.1338 -0.3596 -0.1818 0.1146 15 F :fyyz 0.0010 -0.1338 0.3596 -0.1818 -0.1146 16 F :fzzz 0.0145 -0.3509 0.0000 -0.3337 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7627 -0.1960 -0.5702 -2.5061 -0.0000 -0.1873 -0.0795 2 F :px -0.0001 -0.8876 0.8041 4.3073 0.0000 0.5054 3.5244 3 F :px 0.0539 1.4451 -0.4524 0.1066 -0.0000 -0.1467 -0.5923 4 F :dxz 0.0010 0.0120 -0.0062 0.0048 0.0000 -0.7300 -0.0491 5 F :dxz 0.0022 -0.0193 1.0181 -0.3808 -0.0000 0.3621 0.0335 6 F :fxxx 0.0005 0.0605 -0.0616 -0.2912 -0.1454 -0.1071 -0.5377 7 F :fxyy 0.0005 0.0605 -0.0616 -0.2912 0.4362 -0.1071 -0.5377 8 F :fxzz 0.0011 0.0609 -0.0542 -0.3264 -0.0000 0.1766 -0.6586 Orbital 8 1 F :px 0.6397 2 F :px -2.1303 3 F :px -0.1709 4 F :dxz -0.4510 5 F :dxz 0.9164 6 F :fxxx 0.3430 7 F :fxyy 0.3430 8 F :fxzz -0.3234 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7627 -0.1960 -0.5702 -2.5061 0.0000 -0.1873 -0.0795 2 F :py -0.0001 -0.8876 0.8041 4.3073 -0.0000 0.5054 3.5244 3 F :py 0.0539 1.4451 -0.4524 0.1066 -0.0000 -0.1467 -0.5923 4 F :dyz 0.0010 0.0120 -0.0062 0.0048 -0.0000 -0.7300 -0.0491 5 F :dyz 0.0022 -0.0193 1.0181 -0.3808 0.0000 0.3621 0.0335 6 F :fxxy 0.0005 0.0605 -0.0616 -0.2912 0.4362 -0.1071 -0.5377 7 F :fyyy 0.0005 0.0605 -0.0616 -0.2912 -0.1454 -0.1071 -0.5377 8 F :fyzz 0.0011 0.0609 -0.0542 -0.3264 0.0000 0.1766 -0.6586 Orbital 8 1 F :py 0.6397 2 F :py -2.1303 3 F :py -0.1709 4 F :dyz -0.4510 5 F :dyz 0.9164 6 F :fxxy 0.3430 7 F :fyyy 0.3430 8 F :fyzz -0.3234 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0022 -0.2129 -0.8016 2 F :dxy 0.7679 0.0258 0.4801 3 F :fxyz 0.0090 0.7193 -0.2292 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:46:20 2019 Host name : nazare090.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 -26.3948 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3942 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 : -199.1737992840488687 Iter. 1: Coupled cluster CC2 energy : -199.1737719010288004 Iter. 2: Coupled cluster CC2 energy : -199.1769182231345496 Iter. 3: Coupled cluster CC2 energy : -199.1771757960430023 Iter. 4: Coupled cluster CC2 energy : -199.1771367756031452 Iter. 5: Coupled cluster CC2 energy : -199.1771378270502737 Iter. 6: Coupled cluster CC2 energy : -199.1771403668347489 Iter. 7: Coupled cluster CC2 energy : -199.1771402173434069 Iter. 8: Coupled cluster CC2 energy : -199.1771402122653001 CC2 energy converged to within 0.10D-07 is -199.177140212265 Final 2-norm of the CC vector function: 1.49613681D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6809809151 Total MP2 energy: -199.1737992840 Total CC2 energy: -199.1771402123 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0717697753 29.1643391406 2 1.1272379064 30.6737037665 3 1.1529145864 31.3724017713 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.105370436953933 @@ 1 2 -198.049902305886008 @@ 1 3 -198.024225625884867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1971 % Double Excitation Contribution : 2.8029 % ||T1||/||T2|| : 5.8887 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 | | -0.686197 | | 7 7 | 1 1 | 62 | | 0.686197 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034729 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034729 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.034796 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.034796 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.036247 | | 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | 0.034590 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.036247 | | 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.034590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197177 Printed all double excitations greater than 0.033484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.6737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3069 % Double Excitation Contribution : 3.6931 % ||T1||/||T2|| : 5.1066 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 | | 0.601687 | | 5 5 | 1 1 | 41 | | 0.294449 | | 6 6 | 1 1 | 55 | | -0.493450 | | 7 7 | 1 1 | 62 | | -0.493450 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.041924 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.044360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1524 % Double Excitation Contribution : 3.8476 % ||T1||/||T2|| : 4.9991 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 | | 0.687011 | | 2 2 | 1 1 | 27 | | -0.280912 | | 3 3 | 1 1 | 34 | | -0.280912 | | 6 6 | 1 1 | 55 | | 0.379532 | | 7 7 | 1 1 | 62 | | 0.379532 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.040437 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.040437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039230 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9902444934 26.9459233715 2 1.0422686268 28.3615720535 3 1.1024214004 29.9984122872 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.186895718872080 @@ 1 2 -198.134871585477583 @@ 1 3 -198.074718811879251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3293 % Double Excitation Contribution (+/-): 0.3058 % / 0.3649 % ||T1||/||T2|| : 12.1693 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 | | 0.231562 | | 2 2 | 1 1 | 27 | | 0.258620 | | 3 3 | 1 1 | 34 | | 0.258620 | | 5 5 | 1 1 | 41 | | 0.211028 | | 6 6 | 1 1 | 55 | | 0.610702 | | 7 7 | 1 1 | 62 | | 0.610702 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0872 % Double Excitation Contribution (+/-): 0.2897 % / 0.6231 % ||T1||/||T2|| : 10.4190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.200805 | | 3 3 | 1 1 | 34 | | -0.200805 | | 6 6 | 1 1 | 55 | | 0.673591 | | 7 7 | 1 1 | 62 | | -0.673591 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.027054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0015 % Double Excitation Contribution (+/-): 0.3177 % / 0.6808 % ||T1||/||T2|| : 9.9575 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 | | 0.860697 | | 5 5 | 1 1 | 41 | | -0.417472 | | 5 5 | 2 1 | 42 | | 0.229497 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.025931 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.020796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019985 ******************************************************************************* -------------------------- 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 0.4325095955 11.7691847774 2 0.8901992293 24.2235532515 3 1.1011214307 29.9630383137 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.744630616772980 @@ 2 2 -198.286940982980354 @@ 2 3 -198.076018781525818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3816 % Double Excitation Contribution : 2.6184 % ||T1||/||T2|| : 6.0985 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 | | 0.945419 | | 5 6 | 2 1 | 39 | | -0.270194 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.052650 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.048717 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.037360 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.032615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1637 % Double Excitation Contribution : 3.8363 % ||T1||/||T2|| : 5.0067 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 | | 0.255407 | | 5 6 | 2 1 | 39 | | 0.937533 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.048626 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.043291 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.046187 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.049082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196126 Printed all double excitations greater than 0.039173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2132 % Double Excitation Contribution : 4.7868 % ||T1||/||T2|| : 4.4599 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 | | 0.967927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.051683 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.044525 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.059410 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.083799 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.071249 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.049770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043757 ******************************************************************************* -------------------------- 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 0.3721327000 10.1262458775 2 0.8680872446 23.6218555418 3 1.0700989832 29.1188745751 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.805007512237438 @@ 2 2 -198.309052967619152 @@ 2 3 -198.107041229043574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1597 % Double Excitation Contribution (+/-): 0.2468 % / 0.5935 % ||T1||/||T2|| : 10.8629 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 | | 0.945146 | | 5 6 | 2 1 | 39 | | -0.299768 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.024735 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023444 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.021332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7322 % Double Excitation Contribution (+/-): 0.4102 % / 0.8576 % ||T1||/||T2|| : 8.8247 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 | | 0.282253 | | 5 6 | 2 1 | 39 | | 0.931429 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030246 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.022836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2993 % Double Excitation Contribution (+/-): 0.5983 % / 1.1024 % ||T1||/||T2|| : 7.6025 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 | | 0.960435 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.032769 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.037246 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.028633 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.041403 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.035402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026082 ******************************************************************************* -------------------------- 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 0.4325095955 11.7691847774 2 0.8901992293 24.2235532515 3 1.1011214307 29.9630383137 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.744630616772980 @@ 3 2 -198.286940982980354 @@ 3 3 -198.076018781525818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3816 % Double Excitation Contribution : 2.6184 % ||T1||/||T2|| : 6.0985 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 | | 0.945419 | | 5 7 | 2 1 | 42 | | -0.270194 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.048717 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.037360 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.052650 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.032615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1637 % Double Excitation Contribution : 3.8363 % ||T1||/||T2|| : 5.0067 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 | | 0.255407 | | 5 7 | 2 1 | 42 | | 0.937533 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.043291 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.048626 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.046187 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.049082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196126 Printed all double excitations greater than 0.039173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2132 % Double Excitation Contribution : 4.7868 % ||T1||/||T2|| : 4.4599 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 | | 0.967927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.051683 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.044525 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.049770 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.059410 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.083799 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.071249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043757 ******************************************************************************* -------------------------- 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 0.3721327000 10.1262458775 2 0.8680872446 23.6218555418 3 1.0700989832 29.1188745751 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.805007512237466 @@ 3 2 -198.309052967619152 @@ 3 3 -198.107041229043602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1597 % Double Excitation Contribution (+/-): 0.2468 % / 0.5935 % ||T1||/||T2|| : 10.8629 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 | | 0.945146 | | 5 7 | 2 1 | 42 | | -0.299768 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023444 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.024735 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.021332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7322 % Double Excitation Contribution (+/-): 0.4102 % / 0.8576 % ||T1||/||T2|| : 8.8247 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 | | 0.282253 | | 5 7 | 2 1 | 42 | | 0.931429 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030246 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.022836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2993 % Double Excitation Contribution (+/-): 0.5983 % / 1.1024 % ||T1||/||T2|| : 7.6025 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 | | 0.960435 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.037246 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.032769 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.028633 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.041403 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.035402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026082 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0682014162 29.0672391500 2 1.0717699938 29.1643450866 3 1.2193716557 33.1807906167 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.108938796058055 @@ 4 2 -198.105370218441749 @@ 4 3 -197.957768556611171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0943 % Double Excitation Contribution : 2.9057 % ||T1||/||T2|| : 5.7806 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 | | -0.682282 | | 7 6 | 1 1 | 24 | | 0.682289 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.035372 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.035372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8558 % Double Excitation Contribution : 3.1442 % ||T1||/||T2|| : 5.5502 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 | | 0.684994 | | 7 6 | 1 1 | 24 | | 0.684989 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.036340 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.036340 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.036184 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.036184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.035464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1514 % Double Excitation Contribution : 4.8486 % ||T1||/||T2|| : 4.4300 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 | | 0.681431 | | 3 2 | 1 1 | 7 | | 0.681387 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.061603 | | 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.052071 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.046225 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.061609 | | 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.052073 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.046227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044039 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0422682219 28.3615610365 2 1.0692460193 29.0956642469 3 1.2079311675 32.8694790984 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.134871990347079 @@ 4 2 -198.107894192938915 @@ 4 3 -197.969209044752347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0872 % Double Excitation Contribution (+/-): 0.2897 % / 0.6231 % ||T1||/||T2|| : 10.4189 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 | | 0.200812 | | 3 2 | 1 1 | 7 | | 0.200811 | | 6 7 | 1 1 | 31 | | 0.673589 | | 7 6 | 1 1 | 24 | | 0.673588 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005402 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004806 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005037 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006650 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004767 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005402 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006650 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004767 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005037 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004853 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004302 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005326 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004805 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005326 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004853 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004302 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004100 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006457 | | 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004454 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.006653 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.006653 | | 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004454 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006457 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007637 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004912 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011163 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012125 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004948 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.007515 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003969 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004088 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004221 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.004975 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.007481 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007557 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009204 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.014308 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013491 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.012746 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005129 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004912 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013491 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007637 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.007515 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003969 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004088 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004221 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005129 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.004976 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.007481 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007557 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009204 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.012746 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.014308 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011163 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012125 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004948 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006545 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006545 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.006175 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.009253 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007166 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.006175 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.009253 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.008130 | | 6 5 3 1 | 4 13 1 1 | 17 13 | (-) 8809 | 0.003926 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007166 | | 6 5 3 1 | 6 12 1 2 | 19 26 | (-) 9292 | 0.003926 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016242 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.016249 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014570 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.015918 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012713 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007831 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004673 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016242 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.016249 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014570 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.015918 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.010419 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006520 | | 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004145 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.008130 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.010419 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006521 | | 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004145 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012713 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007831 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004673 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.005579 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.003822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9080 % Double Excitation Contribution (+/-): 0.3424 % / 0.7496 % ||T1||/||T2|| : 9.5172 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 | | -0.689010 | | 7 6 | 1 1 | 24 | | 0.689011 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | -0.005579 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.007386 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004564 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | -0.004972 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | -0.007137 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.004972 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005579 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.007138 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004972 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.004972 | | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1651 | 0.004500 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005047 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004444 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.004444 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.007386 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.004564 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | -0.004444 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | 0.005047 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004444 | | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.008310 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.005084 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.005084 | | 8 5 6 6 | 1 6 1 1 | 38 43 | (+) 2306 | -0.004548 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007090 | | 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004861 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.008764 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.008764 | | 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | -0.004861 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.007090 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008302 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005077 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012372 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012805 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005205 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.007787 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004236 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004362 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005173 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.007774 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007846 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009554 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017356 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014534 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014125 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005767 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | -0.005077 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | -0.014534 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.008302 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | -0.007787 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | -0.004236 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.004362 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | -0.005767 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | 0.005173 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | -0.007774 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007846 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009554 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.014125 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.017356 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012372 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | -0.012805 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | 0.005205 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.007015 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | -0.007015 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.006677 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.009931 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007647 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | 0.006677 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | -0.009931 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | -0.010323 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | -0.007647 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.017819 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017901 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.015798 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017161 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.014069 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008510 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004977 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.017819 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.017901 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | 0.015798 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | -0.017161 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | -0.011482 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.006959 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.010323 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.011482 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006959 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | -0.014069 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.008510 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | -0.004977 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.008344 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.008345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.004180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution (+/-): 0.6937 % / 1.2392 % ||T1||/||T2|| : 7.1228 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 | | 0.674282 | | 3 2 | 1 1 | 7 | | 0.674266 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.030024 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.030027 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.032001 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.032004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8301891841 22.5905968558 2 0.9092106249 24.7408796409 3 0.9972616309 27.1368693959 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.346951028155132 @@ 5 2 -198.267929587404524 @@ 5 3 -198.179878581380024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0858 % Double Excitation Contribution : 2.9142 % ||T1||/||T2|| : 5.7719 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 | | 0.342769 | | 3 7 | 1 1 | 63 | | 0.342769 | | 5 1 | 1 2 | 15 | | 0.832901 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.052786 | | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.034583 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.034583 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.055255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8479 % Double Excitation Contribution : 3.1521 % ||T1||/||T2|| : 5.5430 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 | | 0.693880 | | 3 7 | 1 1 | 63 | | -0.693880 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.038708 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.038708 | | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.036255 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | 0.036255 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059132 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.059132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1851 % Double Excitation Contribution : 3.8149 % ||T1||/||T2|| : 5.0213 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 | | 0.579577 | | 3 7 | 1 1 | 63 | | 0.579577 | | 5 1 | 1 2 | 15 | | -0.478084 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.048358 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.048358 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.053456 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.043418 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.043418 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.053456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039064 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6851276765 18.6432724378 2 0.8526522193 23.2018471369 3 0.8869355196 24.1347431944 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.492012535775871 @@ 5 2 -198.324487992962531 @@ 5 3 -198.290204692623206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4121 % Double Excitation Contribution (+/-): 0.1723 % / 0.4155 % ||T1||/||T2|| : 13.0038 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 | | 0.934851 | | 5 1 | 2 2 | 16 | | -0.329926 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003572 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004806 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008561 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.005555 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004544 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006526 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.003082 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.008688 | | 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 970 | -0.003211 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006878 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004438 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004438 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014110 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.012721 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006453 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005014 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003867 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008679 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008679 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012377 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006469 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004462 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004462 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.006117 | | 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.003123 | | 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.003123 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.003614 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.005853 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006526 | | 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | -0.003905 | | 6 1 2 1 | 3 2 1 2 | 31 15 | (+) 997 | 0.003797 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010076 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005945 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003862 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007651 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009462 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003482 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004420 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004816 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (+) 1279 | -0.003422 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003347 | | 1 1 5 1 | 13 1 1 1 | 55 1 | (+) 55 | 0.003632 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003862 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003795 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007651 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009462 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003482 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004420 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004816 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (+) 1286 | -0.003422 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003347 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003335 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004295 | | 2 1 6 1 | 7 1 1 1 | 62 1 | (+) 62 | 0.003632 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004703 | | 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | 0.003500 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003335 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004295 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003830 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005979 | | 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | 0.003150 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005647 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003202 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003260 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003221 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005647 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003202 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003260 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003221 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.003082 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009106 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.003187 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004109 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003400 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004176 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003997 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003253 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003344 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009384 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012200 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003641 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.003187 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004109 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003400 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004176 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003997 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003253 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003344 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009384 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012200 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003641 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.004175 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003875 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.004667 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006605 | | 6 1 1 2 | 1 3 2 1 | 8 17 | (+) 5564 | -0.003650 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004963 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.007205 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007973 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004275 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003273 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003273 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.004175 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003875 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.004667 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006605 | | 7 1 1 3 | 1 3 2 1 | 8 20 | (+) 8642 | -0.003650 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004963 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.007205 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007973 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004275 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003273 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.003067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1034 % Double Excitation Contribution (+/-): 0.3650 % / 0.5317 % ||T1||/||T2|| : 10.5132 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 | | 0.688077 | | 3 7 | 1 1 | 63 | | 0.688077 | +-----------------------------------------------------------------------------+ | 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.019877 | | 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.019877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9440 % Double Excitation Contribution (+/-): 0.3563 % / 0.6997 % ||T1||/||T2|| : 9.6799 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 | | -0.698820 | | 3 7 | 1 1 | 63 | | 0.698820 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.023572 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.023572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020552 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7355054895 20.0141224634 2 0.7836864110 21.3251920310 3 0.9807627944 26.6879132160 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.441634722762387 @@ 6 2 -198.393453801224382 @@ 6 3 -198.196377417910952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2154 % Double Excitation Contribution : 3.7846 % ||T1||/||T2|| : 5.0421 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 | | 0.930421 | | 5 2 | 2 1 | 16 | | -0.271187 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.065004 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.078191 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.050910 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.044756 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.054405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5643 % Double Excitation Contribution : 3.4357 % ||T1||/||T2|| : 5.3015 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 | | 0.966734 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.053105 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050982 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.051496 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044536 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038473 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.049363 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.040092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196534 Printed all double excitations greater than 0.037071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6118 % Double Excitation Contribution : 3.3882 % ||T1||/||T2|| : 5.3399 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 | | 0.966527 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.050164 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.049170 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.043301 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.050265 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.041972 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042673 | | 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.036847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196583 Printed all double excitations greater than 0.036814 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6841886885 18.6177212738 2 0.7640221758 20.7901009712 3 0.9721574233 26.4537491568 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.492951523805914 @@ 6 2 -198.413118036443166 @@ 6 3 -198.204982789008227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9359 % Double Excitation Contribution (+/-): 0.2810 % / 0.7831 % ||T1||/||T2|| : 9.6424 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 | | 0.944165 | | 5 2 | 2 1 | 16 | | -0.291409 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030613 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.032810 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.021474 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.025845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8312 % Double Excitation Contribution (+/-): 0.4053 % / 0.7635 % ||T1||/||T2|| : 9.1957 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 | | 0.983508 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.026610 | | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024844 | | 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.023351 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.026719 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022009 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.022409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8567 % Double Excitation Contribution (+/-): 0.3717 % / 0.7716 % ||T1||/||T2|| : 9.2985 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 | | 0.976086 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.024634 | | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024070 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.027271 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.023741 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021385 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7355054895 20.0141224634 2 0.7836864110 21.3251920310 3 0.9807627944 26.6879132160 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.441634722762416 @@ 7 2 -198.393453801224382 @@ 7 3 -198.196377417910981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2154 % Double Excitation Contribution : 3.7846 % ||T1||/||T2|| : 5.0421 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 | | 0.930421 | | 5 3 | 2 1 | 19 | | -0.271187 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.065004 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.050910 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.078191 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.054405 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.044756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5643 % Double Excitation Contribution : 3.4357 % ||T1||/||T2|| : 5.3015 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 | | 0.966734 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.053105 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050982 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.051496 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038473 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044536 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.040092 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.049363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196534 Printed all double excitations greater than 0.037071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6118 % Double Excitation Contribution : 3.3882 % ||T1||/||T2|| : 5.3399 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 | | 0.966527 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.050164 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.049170 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.043301 | | 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.036847 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042673 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.041972 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.050265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196583 Printed all double excitations greater than 0.036814 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6841886885 18.6177212738 2 0.7640221758 20.7901009712 3 0.9721574233 26.4537491568 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.492951523805914 @@ 7 2 -198.413118036443194 @@ 7 3 -198.204982789008227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9359 % Double Excitation Contribution (+/-): 0.2810 % / 0.7831 % ||T1||/||T2|| : 9.6424 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 | | 0.944165 | | 5 3 | 2 1 | 19 | | -0.291409 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030613 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.032810 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.025845 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.021474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8312 % Double Excitation Contribution (+/-): 0.4053 % / 0.7635 % ||T1||/||T2|| : 9.1957 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 | | 0.983508 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.026610 | | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024844 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.026719 | | 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.023351 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022009 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.022409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8567 % Double Excitation Contribution (+/-): 0.3717 % / 0.7716 % ||T1||/||T2|| : 9.2985 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 | | 0.976086 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.024634 | | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024070 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.027271 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021505 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.023741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021385 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9092105241 24.7408768998 2 0.9095560254 24.7502784670 3 1.3811954053 37.5842388427 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.267929688136860 @@ 8 2 -198.267584186888769 @@ 8 3 -197.795944806964428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8480 % Double Excitation Contribution : 3.1520 % ||T1||/||T2|| : 5.5431 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 | | 0.693817 | | 3 6 | 1 1 | 24 | | 0.693944 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.036260 | | 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.036254 | | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.038710 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9741 % Double Excitation Contribution : 3.0259 % ||T1||/||T2|| : 5.6611 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 | | 0.694000 | | 3 6 | 1 1 | 24 | | -0.693936 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | 0.036159 | | 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.036163 | | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.038571 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2181 % Double Excitation Contribution : 4.7819 % ||T1||/||T2|| : 4.4623 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 | | 0.688728 | | 7 2 | 1 1 | 7 | | 0.688879 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.051008 | | 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.050997 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.059422 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.059411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.043735 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8869371680 24.1347880490 2 0.9105303582 24.7767914120 3 1.3681575293 37.2294601896 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.290203044249012 @@ 8 2 -198.266609854057322 @@ 8 3 -197.808982682961613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9441 % Double Excitation Contribution (+/-): 0.3563 % / 0.6996 % ||T1||/||T2|| : 9.6802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.698823 | | 3 6 | 1 1 | 24 | | 0.698817 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010327 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010327 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017809 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017810 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005796 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005285 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005796 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005286 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.018865 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.018865 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.008454 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009178 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.008456 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009180 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009608 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007935 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006298 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007935 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009609 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007892 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007892 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012642 | | 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | -0.004327 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.010257 | | 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | -0.004327 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014165 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005362 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008833 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007182 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007600 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.010257 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004233 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004233 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012642 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004681 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005208 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005208 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004681 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007182 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007600 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007419 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008833 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.007008 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.018717 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016480 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005581 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005115 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007436 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005039 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005426 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005486 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.004985 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004543 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004714 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004119 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004833 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007082 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.004717 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.007008 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.018717 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016480 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005581 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007436 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005039 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005115 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005486 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.004985 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004543 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005426 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004118 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004833 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004714 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.004717 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006298 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007419 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005161 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011658 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.005322 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004469 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004172 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004614 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.007176 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006948 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007506 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.014664 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012585 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014165 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.012717 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005362 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005929 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005161 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012585 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.005322 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004469 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004172 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004614 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.007176 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006948 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007506 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005929 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.012717 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.014664 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.004110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8393 % Double Excitation Contribution (+/-): 0.3882 % / 0.7725 % ||T1||/||T2|| : 9.2278 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 | | 0.700649 | | 3 6 | 1 1 | 24 | | -0.700645 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010563 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010564 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018268 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018268 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006431 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005970 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006432 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005971 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.019489 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.019489 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.009219 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.009999 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009219 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009998 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009932 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.008171 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.006701 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.008171 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009933 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.008063 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.008064 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015085 | | 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | 0.004402 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.011731 | | 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | -0.004402 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015236 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.006033 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009081 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007772 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007829 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.011731 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004793 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004793 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015085 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | 0.004700 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005338 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005338 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.004700 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007772 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007828 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007633 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009081 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.007176 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.019310 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016931 | | 6 7 1 5 | 1 2 1 1 | 1 32 | (-) 4228 | 0.004375 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005668 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005111 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007600 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005111 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004595 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005582 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005058 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004595 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.004773 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.004326 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004773 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.005955 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.004313 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.007177 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.019310 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016931 | | 7 6 1 5 | 1 2 1 1 | 1 32 | (-) 7144 | -0.004375 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.005668 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.007600 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005111 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005111 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.005582 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005058 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004595 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004595 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004325 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004773 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004773 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006701 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007633 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005222 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011849 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.005395 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004535 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.004696 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.007297 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.007058 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007626 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.015141 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.015202 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015236 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.013063 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.006033 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.006016 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005222 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015202 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.005395 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004535 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004696 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.007297 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.007058 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007626 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006016 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013063 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.015140 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.004309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1637 % Double Excitation Contribution (+/-): 0.6435 % / 1.1928 % ||T1||/||T2|| : 7.3114 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 | | 0.697694 | | 7 2 | 1 1 | 7 | | 0.697630 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.028558 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.030304 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.028562 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.030308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198155 Printed all double excitations greater than 0.027102 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 : -199.1771402122653001 Iter. 1: Coupled cluster CCSD energy : -199.1735893832489808 Iter. 2: Coupled cluster CCSD energy : -199.1793512123043968 Iter. 3: Coupled cluster CCSD energy : -199.1797717407224582 Iter. 4: Coupled cluster CCSD energy : -199.1798122043744570 Iter. 5: Coupled cluster CCSD energy : -199.1798206956953834 Iter. 6: Coupled cluster CCSD energy : -199.1798160144704184 Iter. 7: Coupled cluster CCSD energy : -199.1798147738961973 Iter. 8: Coupled cluster CCSD energy : -199.1798146371582448 Iter. 9: Coupled cluster CCSD energy : -199.1798145866958691 Iter. 10: Coupled cluster CCSD energy : -199.1798145834526110 CCSD energy converged to within 0.10D-07 is -199.179814583453 Final 2-norm of the CC vector function: 3.34159480D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6809809151 Total RSTAR energy: -199.1771402123 Total CCSD energy: -199.1798145835 +--------------------------------------------+ ! 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 1.0387175886 28.2649433898 2 1.0478929964 28.5146189373 3 1.0830338736 29.4708508478 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.141096994823329 @@ 1 2 -198.131921587003205 @@ 1 3 -198.096780709818916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.0146 % Double Excitation Contribution : 66.9854 % ||T1||/||T2|| : 0.7020 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 | | -0.402282 | | 7 7 | 1 1 | 62 | | 0.402282 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.463167 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.284191 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.463167 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.284191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.114917 Printed all double excitations greater than 0.163689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9478 % Double Excitation Contribution : 76.0522 % ||T1||/||T2|| : 0.5611 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 | | -0.122582 | | 5 5 | 1 1 | 41 | | -0.358570 | | 6 6 | 1 1 | 55 | | 0.206224 | | 7 7 | 1 1 | 62 | | 0.206224 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.495629 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.292924 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.495629 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.292924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.097873 Printed all double excitations greater than 0.174416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5032 % Double Excitation Contribution : 14.4968 % ||T1||/||T2|| : 2.4286 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 | | -0.630739 | | 7 7 | 1 1 | 62 | | 0.630739 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.204567 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.102650 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.204567 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.102650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.184936 Printed all double excitations greater than 0.076149 -------------------------- 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 0.9887245763 26.9045643240 2 1.0430985847 28.3841563585 3 1.0994915908 29.9186881117 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.191090007134164 @@ 1 2 -198.136715998702698 @@ 1 3 -198.080322992696239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3275 % Double Excitation Contribution (+/-): 0.2896 % / 0.3829 % ||T1||/||T2|| : 12.1534 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 | | 0.234819 | | 2 2 | 1 1 | 27 | | 0.277176 | | 3 3 | 1 1 | 34 | | 0.277176 | | 5 5 | 1 1 | 41 | | 0.221574 | | 6 6 | 1 1 | 55 | | 0.599687 | | 7 7 | 1 1 | 62 | | 0.599687 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1299 % Double Excitation Contribution (+/-): 0.2147 % / 0.6554 % ||T1||/||T2|| : 10.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.230121 | | 3 3 | 1 1 | 34 | | -0.230121 | | 6 6 | 1 1 | 55 | | 0.664247 | | 7 7 | 1 1 | 62 | | -0.664247 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.028251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8970 % Double Excitation Contribution (+/-): 0.2473 % / 0.8557 % ||T1||/||T2|| : 9.4689 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 | | 0.822380 | | 5 5 | 1 1 | 41 | | -0.479358 | | 5 5 | 2 1 | 42 | | 0.255765 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.022771 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.026051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021005 ******************************************************************************* -------------------------- 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 0.4319190478 11.7531151582 2 0.8939929601 24.3267859177 3 1.1057461791 30.0888841170 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.747895535620216 @@ 2 2 -198.285821623373636 @@ 2 3 -198.074068404394495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8705 % Double Excitation Contribution : 3.1295 % ||T1||/||T2|| : 5.5636 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 | | 0.940821 | | 5 6 | 2 1 | 39 | | -0.276242 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.065964 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051656 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.043315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7295 % Double Excitation Contribution : 4.2705 % ||T1||/||T2|| : 4.7346 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 | | 0.264494 | | 5 6 | 2 1 | 39 | | 0.929801 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041409 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.061819 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.047787 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.044345 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051676 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.045516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5140 % Double Excitation Contribution : 5.4860 % ||T1||/||T2|| : 4.1507 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 | | 0.961255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.052233 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.047759 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.052490 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.106031 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.079355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194437 Printed all double excitations greater than 0.046844 ******************************************************************************* -------------------------- 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 0.3697555663 10.0615607789 2 0.8705606244 23.6891596287 3 1.0735172819 29.2118912143 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.810059017133028 @@ 2 2 -198.309253959048391 @@ 2 3 -198.106297301534482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0610 % Double Excitation Contribution (+/-): 0.2061 % / 0.7329 % ||T1||/||T2|| : 10.2713 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 | | 0.941947 | | 5 6 | 2 1 | 39 | | -0.307428 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.028223 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.024954 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7167 % Double Excitation Contribution (+/-): 0.3175 % / 0.9658 % ||T1||/||T2|| : 8.7705 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 | | 0.293102 | | 5 6 | 2 1 | 39 | | 0.922762 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.024595 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.026510 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.023955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2009 % Double Excitation Contribution (+/-): 0.5023 % / 1.2968 % ||T1||/||T2|| : 7.3881 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 | | 0.951590 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.029283 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.038435 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.029397 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.053666 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.040516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026826 ******************************************************************************* -------------------------- 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 0.4319190478 11.7531151582 2 0.8939929601 24.3267859177 3 1.1057461791 30.0888841170 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.747895535620216 @@ 3 2 -198.285821623373636 @@ 3 3 -198.074068404394495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8705 % Double Excitation Contribution : 3.1295 % ||T1||/||T2|| : 5.5636 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 | | 0.940821 | | 5 7 | 2 1 | 42 | | -0.276242 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051656 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.043315 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.065964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7295 % Double Excitation Contribution : 4.2705 % ||T1||/||T2|| : 4.7346 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 | | 0.264494 | | 5 7 | 2 1 | 42 | | 0.929801 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041409 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.047787 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.061819 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.044345 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051676 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.045516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5140 % Double Excitation Contribution : 5.4860 % ||T1||/||T2|| : 4.1507 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 | | 0.961255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.052233 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.047759 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.052490 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.106031 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.079355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194437 Printed all double excitations greater than 0.046844 ******************************************************************************* -------------------------- 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 0.3697555663 10.0615607789 2 0.8705606244 23.6891596287 3 1.0735172819 29.2118912143 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.810059017133028 @@ 3 2 -198.309253959048391 @@ 3 3 -198.106297301534482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0610 % Double Excitation Contribution (+/-): 0.2061 % / 0.7329 % ||T1||/||T2|| : 10.2713 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 | | 0.941947 | | 5 7 | 2 1 | 42 | | -0.307428 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.024954 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.028223 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7167 % Double Excitation Contribution (+/-): 0.3175 % / 0.9658 % ||T1||/||T2|| : 8.7705 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 | | 0.293102 | | 5 7 | 2 1 | 42 | | 0.922762 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.024595 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.026510 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.023955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2009 % Double Excitation Contribution (+/-): 0.5023 % / 1.2968 % ||T1||/||T2|| : 7.3881 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 | | 0.951590 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.038435 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.029283 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.029397 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.053666 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.040516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026826 ******************************************************************************* -------------------------- 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 1.0387169921 28.2649271570 2 1.0702569209 29.1231722781 3 1.0830338956 29.4708514468 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.141097591368577 @@ 4 2 -198.109557662548212 @@ 4 3 -198.096780687807239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.4800 % Double Excitation Contribution : 77.5200 % ||T1||/||T2|| : 0.5385 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 | | -0.331953 | | 7 6 | 1 1 | 24 | | -0.331953 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.764381 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.234505 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.234505 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.224605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.094826 Printed all double excitations greater than 0.176091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9754 % Double Excitation Contribution : 3.0246 % ||T1||/||T2|| : 5.6624 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 | | -0.673680 | | 7 6 | 1 1 | 24 | | 0.673680 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | 463 | -0.012148 | | 7 1 5 2 | 1 1 1 1 | 31 15 | 787 | -0.010774 | | 7 1 5 2 | 1 6 1 1 | 31 20 | 1057 | -0.010774 | | 8 1 6 2 | 3 1 1 1 | 40 15 | 796 | -0.006990 | | 8 1 6 2 | 3 6 1 1 | 40 20 | 1066 | -0.006990 | | 3 6 1 5 | 2 1 2 1 | 9 31 | 1629 | 0.012148 | | 4 6 2 5 | 3 1 1 1 | 17 31 | 1637 | -0.010774 | | 1 6 3 5 | 11 1 1 1 | 28 31 | 1648 | 0.010774 | | 8 6 6 5 | 1 1 1 1 | 38 31 | 1658 | -0.012004 | | 5 6 7 5 | 1 1 1 1 | 41 31 | 1661 | -0.011854 | | 5 6 7 5 | 12 1 1 1 | 52 31 | 1672 | 0.011854 | | 4 5 2 6 | 3 6 1 1 | 17 43 | 2285 | -0.006990 | | 1 5 3 6 | 11 6 1 1 | 28 43 | 2296 | 0.006990 | | 7 5 5 6 | 1 1 1 1 | 31 38 | 2029 | -0.011854 | | 7 5 5 6 | 1 4 1 1 | 31 41 | 2191 | 0.012004 | | 7 5 5 6 | 1 7 1 1 | 31 44 | 2353 | -0.011854 | | 8 5 6 6 | 1 1 1 1 | 38 38 | 2036 | -0.006994 | | 8 5 6 6 | 3 1 1 1 | 40 38 | 2038 | -0.007499 | | 8 5 6 6 | 1 7 1 1 | 38 44 | 2360 | -0.006994 | | 8 5 6 6 | 3 7 1 1 | 40 44 | 2362 | -0.007499 | | 5 5 7 6 | 1 4 1 1 | 41 41 | 2201 | -0.006994 | | 5 5 7 6 | 12 4 1 1 | 52 41 | 2212 | 0.006994 | | 5 5 7 6 | 1 6 1 1 | 41 43 | 2309 | -0.007499 | | 5 5 7 6 | 12 6 1 1 | 52 43 | 2320 | 0.007499 | | 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | -0.007098 | | 2 1 3 1 | 1 13 1 2 | 14 26 | 3855 | 0.010070 | | 8 1 5 1 | 3 12 1 2 | 23 25 | 3827 | 0.008115 | | 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.007098 | | 7 1 6 1 | 5 12 1 1 | 28 12 | 3351 | -0.008115 | | 7 1 6 1 | 3 13 1 1 | 26 13 | 3386 | -0.010070 | | 7 1 6 1 | 7 12 1 2 | 30 25 | 3834 | 0.008115 | | 6 1 7 1 | 5 12 1 1 | 35 12 | 3358 | -0.008115 | | 3 3 2 3 | 3 6 1 1 | 9 39 | 4331 | -0.007524 | | 2 3 3 3 | 3 6 1 1 | 16 39 | 4338 | 0.007524 | | 4 5 1 5 | 2 4 1 1 | 2 44 | 4509 | -0.007235 | | 3 5 2 5 | 5 3 1 1 | 11 43 | 4481 | -0.010568 | | 3 5 2 5 | 1 4 1 1 | 7 44 | 4514 | -0.026588 | | 2 5 3 5 | 1 4 1 1 | 14 44 | 4521 | -0.018831 | | 2 5 3 5 | 2 4 1 1 | 15 44 | 4522 | -0.007874 | | 2 5 3 5 | 3 4 1 1 | 16 44 | 4523 | -0.009341 | | 2 5 3 5 | 4 4 1 1 | 17 44 | 4524 | -0.007524 | | 7 5 6 5 | 1 3 1 1 | 24 43 | 4494 | -0.016773 | | 7 5 6 5 | 2 3 1 1 | 25 43 | 4495 | -0.017846 | | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.034078 | | 6 5 7 5 | 7 3 1 1 | 37 43 | 4507 | -0.029560 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.034078 | | 4 6 1 6 | 3 2 2 1 | 6 56 | 4957 | 0.010568 | | 4 6 1 6 | 2 3 1 1 | 2 57 | 4990 | 0.029560 | | 4 6 1 6 | 1 3 2 1 | 4 57 | 4992 | 0.007235 | | 3 6 2 6 | 3 3 1 1 | 9 57 | 4997 | 0.018831 | | 3 6 2 6 | 4 3 1 1 | 10 57 | 4998 | 0.007874 | | 3 6 2 6 | 5 3 1 1 | 11 57 | 4999 | 0.009341 | | 3 6 2 6 | 6 3 1 1 | 12 57 | 5000 | -0.007524 | | 2 6 3 6 | 6 2 1 1 | 19 56 | 4970 | 0.016773 | | 2 6 3 6 | 7 2 1 1 | 20 56 | 4971 | 0.017846 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.034078 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.034078 | | 6 6 7 6 | 2 2 1 1 | 32 56 | 4983 | 0.026588 | | 8 6 2 1 | 1 1 1 1 | 15 1 | 5447 | -0.008141 | | 4 6 6 1 | 3 1 1 1 | 41 1 | 5473 | -0.007251 | | 4 6 6 1 | 1 1 1 2 | 39 8 | 5849 | -0.007289 | | 1 6 7 1 | 11 1 1 1 | 52 1 | 5484 | 0.007251 | | 7 5 1 2 | 1 4 1 1 | 1 18 | 6351 | 0.008141 | | 7 1 1 6 | 1 1 1 1 | 1 39 | 7485 | -0.007251 | | 7 1 1 6 | 1 4 2 1 | 8 42 | 7654 | 0.007289 | | 7 1 1 6 | 1 6 1 1 | 1 44 | 7755 | -0.007251 | | 4 1 6 6 | 1 1 1 1 | 39 39 | 7523 | -0.007396 | | 4 1 6 6 | 3 4 1 1 | 41 42 | 7687 | -0.007396 | | 4 1 6 6 | 1 6 1 1 | 39 44 | 7793 | -0.007396 | | 1 1 7 6 | 11 4 1 1 | 52 42 | 7698 | 0.007396 | | 8 5 1 1 | 3 13 2 1 | 6 13 | 8798 | -0.013812 | | 8 5 1 1 | 1 12 1 2 | 1 26 | 9274 | 0.013812 | | 7 5 2 1 | 2 12 1 1 | 8 12 | 8763 | -0.016702 | | 7 5 2 1 | 7 13 1 1 | 13 13 | 8805 | -0.012217 | | 7 5 2 1 | 4 11 1 2 | 10 25 | 9246 | 0.016702 | | 7 5 2 1 | 2 12 1 2 | 8 26 | 9281 | 0.013812 | | 6 5 3 1 | 4 13 1 1 | 17 13 | 8809 | -0.007182 | | 6 5 3 1 | 2 12 1 2 | 15 26 | 9288 | 0.012217 | | 6 5 3 1 | 6 12 1 2 | 19 26 | 9292 | 0.007182 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.034105 | | 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.031742 | | 3 5 6 1 | 3 12 1 1 | 26 12 | 8781 | -0.007656 | | 3 5 6 1 | 3 13 1 1 | 26 13 | 8818 | -0.024940 | | 3 5 6 1 | 4 13 1 1 | 27 13 | 8819 | 0.013836 | | 3 5 6 1 | 5 13 1 1 | 28 13 | 8820 | -0.008388 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.034105 | | 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | 0.031742 | | 3 5 6 1 | 5 11 1 2 | 28 25 | 9264 | 0.007656 | | 3 5 6 1 | 5 12 1 2 | 28 26 | 9301 | 0.018776 | | 3 5 6 1 | 6 12 1 2 | 29 26 | 9302 | -0.011323 | | 3 5 6 1 | 7 12 1 2 | 30 26 | 9303 | 0.007339 | | 2 5 7 1 | 6 12 1 1 | 36 12 | 8791 | -0.013812 | | 2 5 7 1 | 3 13 1 1 | 33 13 | 8825 | -0.018776 | | 2 5 7 1 | 4 13 1 1 | 34 13 | 8826 | 0.011323 | | 2 5 7 1 | 5 13 1 1 | 35 13 | 8827 | -0.007339 | | 2 5 7 1 | 5 12 1 2 | 35 26 | 9308 | 0.024940 | | 2 5 7 1 | 6 12 1 2 | 36 26 | 9309 | -0.013836 | | 2 5 7 1 | 7 12 1 2 | 37 26 | 9310 | 0.008388 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.015407 | | 2 1 7 5 | 2 2 1 1 | 32 44 | 9971 | -0.007783 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.015407 | | 3 2 6 6 | 4 2 1 1 | 27 57 | 10447 | 0.007783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.006956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0346 % Double Excitation Contribution : 21.9654 % ||T1||/||T2|| : 1.8848 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 | | 0.602563 | | 7 6 | 1 1 | 24 | | 0.602563 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.390842 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.098059 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.098059 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.125519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.176674 Printed all double excitations greater than 0.093735 ******************************************************************************* -------------------------- 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 1.0132384149 27.5716198050 2 1.0430997389 28.3841877634 3 1.0766294801 29.2965784334 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.166576168522170 @@ 4 2 -198.136714844593826 @@ 4 3 -198.103185103401870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8804 % Double Excitation Contribution (+/-): 0.3024 % / 67.8172 % ||T1||/||T2|| : 0.6841 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 | | -0.395317 | | 7 6 | 1 1 | 24 | | 0.395317 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.728151 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.219061 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.219061 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.177495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.112925 Printed all double excitations greater than 0.165069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1300 % Double Excitation Contribution (+/-): 0.2147 % / 0.6554 % ||T1||/||T2|| : 10.6741 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 | | 0.230121 | | 3 2 | 1 1 | 7 | | 0.230121 | | 6 7 | 1 1 | 31 | | 0.664247 | | 7 6 | 1 1 | 24 | | 0.664247 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005812 | | 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.003944 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004025 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.004059 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005362 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.004643 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004782 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005812 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.004643 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004782 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005362 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006103 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004382 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005842 | | 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.003944 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004025 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.004059 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005842 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006103 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004382 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004007 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.003764 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.003764 | | 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.003887 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005022 | | 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004195 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.003887 | | 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004475 | | 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004475 | | 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004195 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005022 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006578 | | 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003758 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005425 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.009204 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012092 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.003991 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.009298 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004245 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004784 | | 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | 0.003736 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.004760 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008502 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.006661 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.008978 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.015563 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014437 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.012684 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004150 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005425 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014437 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006578 | | 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003758 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.009298 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004245 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004784 | | 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | -0.003736 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004150 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.004760 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008502 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.006661 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.008978 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.012684 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.015563 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.009204 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012092 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.003991 | | 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004621 | | 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004621 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004308 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004308 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004119 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008074 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006136 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004119 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008074 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006828 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006136 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.014406 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.015929 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.012172 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.015310 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.011524 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.006813 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004476 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.014406 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.015929 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.012172 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.015310 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008082 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005170 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006828 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008082 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005170 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.011524 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.006813 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004476 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.004802 | | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.003752 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.004802 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.003752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.003731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7956 % Double Excitation Contribution (+/-): 0.2474 % / 2.9570 % ||T1||/||T2|| : 5.4961 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 | | -0.669281 | | 7 6 | 1 1 | 24 | | 0.669281 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.134958 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.038426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035802 ******************************************************************************* -------------------------- 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 0.8298328005 22.5808991642 2 0.9118343624 24.8122751712 3 1.0050954620 27.3500387838 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.349981782961265 @@ 5 2 -198.267980221050180 @@ 5 3 -198.174719121465188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5120 % Double Excitation Contribution : 3.4880 % ||T1||/||T2|| : 5.2602 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 | | 0.331494 | | 3 7 | 1 1 | 63 | | 0.331494 | | 5 1 | 1 2 | 15 | | 0.836695 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.066465 | | 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.038821 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.061338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6204 % Double Excitation Contribution : 3.3796 % ||T1||/||T2|| : 5.3469 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 | | 0.692129 | | 3 7 | 1 1 | 63 | | -0.692129 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.038565 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.038565 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059517 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.059517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8766 % Double Excitation Contribution : 4.1234 % ||T1||/||T2|| : 4.8220 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 | | 0.585470 | | 3 7 | 1 1 | 63 | | 0.585470 | | 5 1 | 1 2 | 15 | | -0.456208 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.046100 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.046100 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.041815 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051190 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040612 ******************************************************************************* -------------------------- 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 0.6771993586 18.4275319339 2 0.8529980316 23.2112571673 3 0.8888651330 24.1872506460 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.502615224840866 @@ 5 2 -198.326816551887106 @@ 5 3 -198.290949450411148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3080 % Double Excitation Contribution (+/-): 0.1510 % / 0.5410 % ||T1||/||T2|| : 11.9792 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 | | 0.931039 | | 5 1 | 2 2 | 16 | | -0.337533 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003759 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007271 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009182 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.006975 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004018 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006759 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004523 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.003863 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003587 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010105 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006072 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005915 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005915 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013645 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010882 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004238 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006620 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004578 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003525 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008823 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008823 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014800 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008171 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004375 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004375 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.007991 | | 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003758 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004769 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006819 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003910 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003430 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006759 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009841 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007241 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005176 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007590 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009843 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003730 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003791 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004622 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003509 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005176 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004358 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007590 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009843 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003730 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003791 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004622 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003509 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004963 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004479 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004963 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003710 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.009296 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005247 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003678 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003744 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005247 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003678 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003744 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009621 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003458 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004649 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004107 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003860 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009574 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013458 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.004883 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003564 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004649 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004107 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003860 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009574 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003564 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013458 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.004883 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007883 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005167 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003581 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008281 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006186 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004581 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003975 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004319 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005038 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006307 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008108 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005298 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004414 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004165 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004165 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007883 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005167 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003581 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008281 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006186 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004581 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003975 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004319 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005038 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006307 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008108 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005298 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004165 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004414 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.003328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1139 % Double Excitation Contribution (+/-): 0.3099 % / 0.5762 % ||T1||/||T2|| : 10.5763 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 | | 0.686163 | | 3 7 | 1 1 | 63 | | 0.686163 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.019753 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.019753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9542 % Double Excitation Contribution (+/-): 0.2743 % / 0.7715 % ||T1||/||T2|| : 9.7275 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 | | -0.697696 | | 3 7 | 1 1 | 63 | | 0.697696 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.021700 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.021700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020452 ******************************************************************************* -------------------------- 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 0.7268541306 19.7787070118 2 0.7872620559 21.4224902761 3 0.9823859070 26.7320803573 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.452960452873782 @@ 6 2 -198.392552527586844 @@ 6 3 -198.197428676473777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9129 % Double Excitation Contribution : 6.0871 % ||T1||/||T2|| : 3.9279 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 | | 0.920030 | | 5 2 | 2 1 | 16 | | -0.279193 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.079963 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.125735 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.065871 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.049461 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193817 Printed all double excitations greater than 0.049344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3184 % Double Excitation Contribution : 3.6816 % ||T1||/||T2|| : 5.1149 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 | | 0.967775 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.053786 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.049348 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.050416 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046019 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.056560 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.040743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1632 % Double Excitation Contribution : 3.8368 % ||T1||/||T2|| : 5.0063 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 | | 0.961699 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.048032 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.045942 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046116 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.040263 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.056019 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.042164 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.043701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196126 Printed all double excitations greater than 0.039176 ******************************************************************************* -------------------------- 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 0.6792618016 18.4836538629 2 0.7673792169 20.8814507056 3 0.9725456018 26.4643120315 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.500552781836689 @@ 6 2 -198.412435366559578 @@ 6 3 -198.207268981683370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6547 % Double Excitation Contribution (+/-): 0.2180 % / 1.1273 % ||T1||/||T2|| : 8.5635 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 | | 0.939422 | | 5 2 | 2 1 | 16 | | -0.299679 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037183 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.046488 | | 6 1 2 2 | 4 9 1 1 | 32 23 | (-) 1550 | -0.023491 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025178 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.033020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8743 % Double Excitation Contribution (+/-): 0.3180 % / 0.8077 % ||T1||/||T2|| : 9.3718 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 | | 0.982029 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.027549 | | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024198 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.024928 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024715 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.024390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8082 % Double Excitation Contribution (+/-): 0.2930 % / 0.8988 % ||T1||/||T2|| : 9.1055 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 | | 0.972839 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.023775 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.022351 | | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.022549 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.024711 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.025715 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021834 ******************************************************************************* -------------------------- 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 0.7268541306 19.7787070118 2 0.7872620559 21.4224902761 3 0.9823859070 26.7320803573 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.452960452873782 @@ 7 2 -198.392552527586844 @@ 7 3 -198.197428676473777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9129 % Double Excitation Contribution : 6.0871 % ||T1||/||T2|| : 3.9279 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 | | 0.920030 | | 5 3 | 2 1 | 19 | | -0.279193 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.079963 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.065871 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.125735 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.049461 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193817 Printed all double excitations greater than 0.049344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3184 % Double Excitation Contribution : 3.6816 % ||T1||/||T2|| : 5.1149 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 | | 0.967775 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.053786 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.049348 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.050416 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046019 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.040743 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.056560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1632 % Double Excitation Contribution : 3.8368 % ||T1||/||T2|| : 5.0063 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 | | 0.961699 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.048032 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046116 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.045942 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.040263 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.043701 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.042164 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.056019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196126 Printed all double excitations greater than 0.039176 ******************************************************************************* -------------------------- 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 0.6792618016 18.4836538629 2 0.7673792169 20.8814507056 3 0.9725456018 26.4643120315 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.500552781836689 @@ 7 2 -198.412435366559578 @@ 7 3 -198.207268981683370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6547 % Double Excitation Contribution (+/-): 0.2180 % / 1.1273 % ||T1||/||T2|| : 8.5635 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 | | 0.939422 | | 5 3 | 2 1 | 19 | | -0.299679 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037183 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.046488 | | 3 1 7 3 | 6 11 1 1 | 68 28 | (-) 1931 | -0.023491 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.033020 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8743 % Double Excitation Contribution (+/-): 0.3180 % / 0.8077 % ||T1||/||T2|| : 9.3718 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 | | 0.982029 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.027549 | | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024198 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.024928 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024715 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.024390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8082 % Double Excitation Contribution (+/-): 0.2930 % / 0.8988 % ||T1||/||T2|| : 9.1055 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 | | 0.972839 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.023775 | | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.022549 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.022351 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.024711 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023774 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.025715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021834 ******************************************************************************* -------------------------- 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 0.9118338342 24.8122607974 2 0.9118551952 24.8128420593 3 1.2089253637 32.8965325530 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.267980749277797 @@ 8 2 -198.267959388293065 @@ 8 3 -197.970889219745402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6202 % Double Excitation Contribution : 3.3798 % ||T1||/||T2|| : 5.3468 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 | | 0.692137 | | 3 6 | 1 1 | 24 | | 0.692122 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.038566 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6528 % Double Excitation Contribution : 3.3472 % ||T1||/||T2|| : 5.3736 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 | | 0.691924 | | 3 6 | 1 1 | 24 | | -0.691925 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.038688 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0503 % Double Excitation Contribution : 98.9497 % ||T1||/||T2|| : 0.1030 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 | | 0.030869 | | 3 6 | 1 1 | 24 | | -0.030869 | | 6 3 | 1 1 | 14 | | 0.064511 | | 7 2 | 1 1 | 7 | | -0.064511 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.644376 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.644376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9169 Printed all single excitations greater than 0.020497 Printed all double excitations greater than 0.198947 ******************************************************************************* -------------------------- 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 0.8888657067 24.1872662569 2 0.9127298513 24.8366426636 3 1.2132170173 33.0133143870 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.290948876722894 @@ 8 2 -198.267084732155240 @@ 8 3 -197.966597566180837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9543 % Double Excitation Contribution (+/-): 0.2743 % / 0.7715 % ||T1||/||T2|| : 9.7276 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 | | 0.697696 | | 3 6 | 1 1 | 24 | | 0.697696 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009761 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009761 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017551 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017551 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.004694 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004139 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.004694 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004139 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.019361 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.019361 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007699 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008918 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007699 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008918 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008257 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006010 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006010 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008257 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.006585 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.006585 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011129 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007250 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.011614 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004529 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.007891 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.005753 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006430 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007250 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011129 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005043 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005043 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.005753 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006430 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006521 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.007891 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005242 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004527 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.017518 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.014355 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.012029 | | 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005181 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005740 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006053 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005387 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005614 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005162 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005971 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007328 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.004807 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004686 | | 6 8 1 6 | 2 2 2 1 | 9 39 | (-) 4614 | 0.004138 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005177 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006254 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004261 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005338 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004624 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007121 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005302 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005242 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004527 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.017518 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014355 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.012029 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005740 | | 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005181 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006053 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005614 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005162 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005387 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007328 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.004807 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004686 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005971 | | 7 5 1 6 | 2 5 2 1 | 9 42 | (-) 7692 | 0.004138 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006254 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004261 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005338 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005177 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004624 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005302 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006521 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005836 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011363 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006645 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004744 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004732 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004334 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008061 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006251 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007221 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.016609 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013659 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.011614 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.013413 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004529 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005037 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005836 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.013659 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006645 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004744 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004732 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004334 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008061 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006251 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007221 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005037 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013413 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016609 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.004090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8672 % Double Excitation Contribution (+/-): 0.3061 % / 0.8267 % ||T1||/||T2|| : 9.3422 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 | | 0.699672 | | 3 6 | 1 1 | 24 | | -0.699672 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.009707 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009707 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.017722 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017722 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.005307 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.004864 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005307 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004864 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.019570 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.019570 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.008366 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.009948 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.008366 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009948 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008655 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006212 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006212 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008655 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007126 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007126 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.014045 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008482 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.012502 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005250 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008044 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006304 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006336 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008482 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004544 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004544 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.014045 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005188 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005188 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006304 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006336 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006670 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008044 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005076 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004536 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.017621 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.014343 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.006049 | | 6 7 1 5 | 1 2 1 1 | 1 32 | (-) 4228 | 0.004338 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006321 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005454 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005711 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005454 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004929 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007950 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005051 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004929 | | 6 8 1 6 | 2 2 2 1 | 9 39 | (-) 4614 | -0.004281 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005369 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.005567 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005369 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010275 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.007095 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.007255 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.006775 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.005761 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006277 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005076 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004536 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.017621 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014343 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.006049 | | 7 6 1 5 | 1 2 1 1 | 1 32 | (-) 7144 | -0.004338 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006321 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.005711 | | 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 | -0.007950 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005051 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004929 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004929 | | 7 5 1 6 | 2 5 2 1 | 9 42 | (-) 7692 | 0.004281 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.005567 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005369 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005369 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007095 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006277 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006775 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006670 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005912 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011326 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006698 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004828 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004842 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.008272 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006158 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007128 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.017140 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.016889 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.012502 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.013588 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005250 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005114 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005912 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.016889 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006698 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004828 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004842 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008272 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006158 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007128 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005114 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013588 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.017140 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.004257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7098 % Double Excitation Contribution (+/-): 0.3143 % / 94.9759 % ||T1||/||T2|| : 0.2223 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 | | 0.046610 | | 3 6 | 1 1 | 24 | | 0.046610 | | 6 3 | 1 1 | 14 | | 0.143928 | | 7 2 | 1 1 | 7 | | 0.143928 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.631360 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.631361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9182 Printed all single excitations greater than 0.043404 Printed all double excitations greater than 0.195233 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 : -199.1798145834526110 Iter. 1: Coupled cluster CC3 energy : -199.1925226592721287 Iter. 2: Coupled cluster CC3 energy : -199.1921319660776248 Iter. 3: Coupled cluster CC3 energy : -199.1924086700663281 Iter. 4: Coupled cluster CC3 energy : -199.1924237914800244 Iter. 5: Coupled cluster CC3 energy : -199.1924162368205486 Iter. 6: Coupled cluster CC3 energy : -199.1924160724040007 Iter. 7: Coupled cluster CC3 energy : -199.1924162523451969 Iter. 8: Coupled cluster CC3 energy : -199.1924161101647428 Iter. 9: Coupled cluster CC3 energy : -199.1924161314038315 Iter. 10: Coupled cluster CC3 energy : -199.1924161253039074 CC3 energy converged to within 0.10D-07 is -199.192416125304 Final 2-norm of the CC vector function: 2.13429536D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6809809151 Total RSTAR energy: -199.1798145835 Total CC3 energy: -199.1924161253 +--------------------------------------------+ ! 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= 1.083034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8756988920 23.8289790035 2 0.8966972019 24.4003720807 3 1.0762418125 29.2860294627 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.316717233265706 @@ 1 2 -198.295718923409993 @@ 1 3 -198.116174312806294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5114 % Double Excitation Contribution : 98.4886 % ||T1||/||T2|| : 0.1239 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 | | -0.085597 | | 7 7 | 1 1 | 62 | | 0.085597 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.580049 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.343298 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.580049 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.343298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.024588 Printed all double excitations greater than 0.198483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9844 % Double Excitation Contribution : 95.0156 % ||T1||/||T2|| : 0.2290 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 | | -0.184783 | | 5 5 | 2 1 | 42 | | 0.046972 | | 6 6 | 1 1 | 55 | | 0.077131 | | 7 7 | 1 1 | 62 | | 0.077131 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.562614 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.332436 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.562614 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.332436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.044652 Printed all double excitations greater than 0.194952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0325 % Double Excitation Contribution : 3.9675 % ||T1||/||T2|| : 4.9199 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 | | -0.673033 | | 7 7 | 1 1 | 62 | | 0.673033 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.044412 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.044412 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.042874 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042874 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.046276 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.046276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039837 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= 1.076242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875918 23.834953 2 0.896896 24.405772 3 1.076234 29.285824 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.116181849620261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5150 % Double Excitation Contribution : 98.4850 % ||T1||/||T2|| : 0.1240 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 | | -0.085703 | | 7 7 | 1 1 | 62 | | 0.085703 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.579991 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.343330 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.579991 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.343330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.024617 Printed all double excitations greater than 0.198479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9890 % Double Excitation Contribution : 95.0110 % ||T1||/||T2|| : 0.2292 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 | | -0.184855 | | 5 5 | 2 1 | 42 | | 0.046992 | | 6 6 | 1 1 | 55 | | 0.077180 | | 7 7 | 1 1 | 62 | | 0.077180 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.562554 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.332470 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.562554 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.332470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.044672 Printed all double excitations greater than 0.194947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0318 % Double Excitation Contribution : 3.9682 % ||T1||/||T2|| : 4.9194 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 | | -0.673030 | | 7 7 | 1 1 | 62 | | 0.673030 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.044412 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.044412 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.042874 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042874 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.046310 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.046310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039841 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.896896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881447 23.985389 2 0.901874 24.541253 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.901874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881300 23.981396 2 0.901744 24.537708 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.901744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881304 23.981493 2 0.901747 24.537794 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.290668774277975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6123 % Double Excitation Contribution : 98.3877 % ||T1||/||T2|| : 0.1280 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 | | -0.088487 | | 7 7 | 1 1 | 62 | | 0.088487 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.578519 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.344085 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.578519 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.344085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.025395 Printed all double excitations greater than 0.198381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1583 % Double Excitation Contribution : 94.8417 % ||T1||/||T2|| : 0.2332 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 | | -0.187385 | | 5 5 | 2 1 | 42 | | 0.047572 | | 6 6 | 1 1 | 55 | | 0.079171 | | 7 7 | 1 1 | 62 | | 0.079171 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.561096 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.332924 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.561096 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.332924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.045424 Printed all double excitations greater than 0.194773 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.881304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881903 23.997801 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.881903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881887 23.997359 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.310529382431554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6189 % Double Excitation Contribution : 98.3811 % ||T1||/||T2|| : 0.1283 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 | | -0.088672 | | 7 7 | 1 1 | 62 | | 0.088672 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.578385 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.344151 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.578385 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.344151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.025447 Printed all double excitations greater than 0.198375 -------------------------- 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= 1.099492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9908141769 26.9614252486 2 1.0445499789 28.4236508019 3 1.0982656533 29.8853286566 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.201601948393858 @@ 1 2 -198.147866146421052 @@ 1 3 -198.094150472003861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1998 % Double Excitation Contribution (+/-): 0.3505 % / 0.4497 % ||T1||/||T2|| : 11.1342 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 | | 0.237105 | | 2 2 | 1 1 | 27 | | 0.278242 | | 3 3 | 1 1 | 34 | | 0.278242 | | 5 5 | 1 1 | 41 | | 0.224112 | | 6 6 | 1 1 | 55 | | 0.597827 | | 7 7 | 1 1 | 62 | | 0.597827 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9552 % Double Excitation Contribution (+/-): 0.2605 % / 0.7843 % ||T1||/||T2|| : 9.7319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.232029 | | 3 3 | 1 1 | 34 | | -0.232029 | | 6 6 | 1 1 | 55 | | 0.662910 | | 7 7 | 1 1 | 62 | | -0.662910 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6334 % Double Excitation Contribution (+/-): 0.2999 % / 1.0667 % ||T1||/||T2|| : 8.4955 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 | | 0.808067 | | 5 5 | 1 1 | 41 | | -0.499202 | | 5 5 | 2 1 | 42 | | 0.261470 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.025463 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.029582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023380 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= 1.098266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990812 26.961370 2 1.044548 28.423585 3 1.098264 29.885289 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.094151946409511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1998 % Double Excitation Contribution (+/-): 0.3505 % / 0.4497 % ||T1||/||T2|| : 11.1342 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 | | 0.237105 | | 2 2 | 1 1 | 27 | | 0.278242 | | 3 3 | 1 1 | 34 | | 0.278242 | | 5 5 | 1 1 | 41 | | 0.224112 | | 6 6 | 1 1 | 55 | | 0.597827 | | 7 7 | 1 1 | 62 | | 0.597827 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9552 % Double Excitation Contribution (+/-): 0.2605 % / 0.7843 % ||T1||/||T2|| : 9.7319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.232029 | | 3 3 | 1 1 | 34 | | -0.232029 | | 6 6 | 1 1 | 55 | | 0.662910 | | 7 7 | 1 1 | 62 | | -0.662910 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6334 % Double Excitation Contribution (+/-): 0.2999 % / 1.0667 % ||T1||/||T2|| : 8.4955 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 | | 0.808067 | | 5 5 | 1 1 | 41 | | -0.499203 | | 5 5 | 2 1 | 42 | | 0.261470 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.025463 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.029582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023380 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= 1.044548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990766 26.960109 2 1.044506 28.422458 Converged root to diff. 0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.147909972746817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2013 % Double Excitation Contribution (+/-): 0.3498 % / 0.4490 % ||T1||/||T2|| : 11.1444 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 | | 0.237106 | | 2 2 | 1 1 | 27 | | 0.278204 | | 3 3 | 1 1 | 34 | | 0.278204 | | 5 5 | 1 1 | 41 | | 0.224105 | | 6 6 | 1 1 | 55 | | 0.597853 | | 7 7 | 1 1 | 62 | | 0.597853 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9573 % Double Excitation Contribution (+/-): 0.2599 % / 0.7827 % ||T1||/||T2|| : 9.7421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.231973 | | 3 3 | 1 1 | 34 | | -0.231973 | | 6 6 | 1 1 | 55 | | 0.662938 | | 7 7 | 1 1 | 62 | | -0.662938 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020422 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.990766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990723 26.958946 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.201693042287644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2029 % Double Excitation Contribution (+/-): 0.3488 % / 0.4482 % ||T1||/||T2|| : 11.1563 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 | | 0.237100 | | 2 2 | 1 1 | 27 | | 0.278169 | | 3 3 | 1 1 | 34 | | 0.278169 | | 5 5 | 1 1 | 41 | | 0.224091 | | 6 6 | 1 1 | 55 | | 0.597879 | | 7 7 | 1 1 | 62 | | 0.597879 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017856 ******************************************************************************* -------------------------- 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= 1.105746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4311353914 11.7317907814 2 0.8931112352 24.3027929630 3 1.1039778432 30.0407652514 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.761280733920955 @@ 2 2 -198.299304890111785 @@ 2 3 -198.088438282074094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3370 % Double Excitation Contribution : 3.6630 % ||T1||/||T2|| : 5.1284 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 | | 0.937277 | | 5 6 | 2 1 | 39 | | -0.278563 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075713 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057610 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4317 % Double Excitation Contribution : 5.5683 % ||T1||/||T2|| : 4.1181 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 | | 0.267890 | | 5 6 | 2 1 | 39 | | 0.921799 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048845 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076160 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060604 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051356 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056881 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.054028 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.051509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194352 Printed all double excitations greater than 0.047194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3929 % Double Excitation Contribution : 7.6071 % ||T1||/||T2|| : 3.4851 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 | | 0.951899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060287 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063782 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.139188 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.094128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192242 Printed all double excitations greater than 0.055162 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= 1.103978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431136 11.731807 2 0.893109 24.302735 3 1.103975 30.040675 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.088441609274184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3370 % Double Excitation Contribution : 3.6630 % ||T1||/||T2|| : 5.1284 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 | | 0.937278 | | 5 6 | 2 1 | 39 | | -0.278560 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075713 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057610 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4317 % Double Excitation Contribution : 5.5683 % ||T1||/||T2|| : 4.1181 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 | | 0.267882 | | 5 6 | 2 1 | 39 | | 0.921801 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048844 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076160 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060604 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051357 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056881 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.054028 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.051509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194352 Printed all double excitations greater than 0.047194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3929 % Double Excitation Contribution : 7.6071 % ||T1||/||T2|| : 3.4851 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 | | 0.951899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060287 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063782 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.139188 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.094128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192242 Printed all double excitations greater than 0.055162 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= 0.893109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431266 11.735354 2 0.893049 24.301098 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.299367189153315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3583 % Double Excitation Contribution : 3.6417 % ||T1||/||T2|| : 5.1439 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 | | 0.937502 | | 5 6 | 2 1 | 39 | | -0.278203 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075359 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057412 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5085 % Double Excitation Contribution : 5.4915 % ||T1||/||T2|| : 4.1485 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 | | 0.267263 | | 5 6 | 2 1 | 39 | | 0.922428 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048431 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075286 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.059772 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051076 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056709 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.053593 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.050929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194431 Printed all double excitations greater than 0.046868 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431542 11.742861 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431542 11.742859 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 -198.760873995238313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3988 % Double Excitation Contribution : 3.6012 % ||T1||/||T2|| : 5.1739 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 | | 0.937913 | | 5 6 | 2 1 | 39 | | -0.277572 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.074672 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057025 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037953 ******************************************************************************* -------------------------- 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= 1.073517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3693775921 10.0512755769 2 0.8701822045 23.6788622993 3 1.0722475587 29.1773402872 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.823038533215907 @@ 2 2 -198.322233920803711 @@ 2 3 -198.120168566634021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8988 % Double Excitation Contribution (+/-): 0.2357 % / 0.8656 % ||T1||/||T2|| : 9.4766 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 | | 0.940008 | | 5 6 | 2 1 | 39 | | -0.310581 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032617 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027724 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3152 % Double Excitation Contribution (+/-): 0.4176 % / 1.2672 % ||T1||/||T2|| : 7.6390 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 | | 0.298583 | | 5 6 | 2 1 | 39 | | 0.918545 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026331 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.031223 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030370 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.027607 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4547 % Double Excitation Contribution (+/-): 0.7136 % / 1.8317 % ||T1||/||T2|| : 6.1878 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 | | 0.950543 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.034328 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.049652 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.036599 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.070223 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031908 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= 1.072248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369377 10.051262 2 0.870179 23.678762 3 1.072242 29.177198 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.120173787077789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8987 % Double Excitation Contribution (+/-): 0.2357 % / 0.8656 % ||T1||/||T2|| : 9.4766 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 | | 0.940009 | | 5 6 | 2 1 | 39 | | -0.310578 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032617 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027724 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3152 % Double Excitation Contribution (+/-): 0.4176 % / 1.2672 % ||T1||/||T2|| : 7.6390 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 | | 0.298577 | | 5 6 | 2 1 | 39 | | 0.918548 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026331 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.031223 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030370 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.027607 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4547 % Double Excitation Contribution (+/-): 0.7136 % / 1.8317 % ||T1||/||T2|| : 6.1878 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 | | 0.950545 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.034328 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.049651 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.036599 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.070223 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031908 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= 0.870179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369495 10.054470 2 0.870092 23.676408 Converged root to diff. 0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.322324100147540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9053 % Double Excitation Contribution (+/-): 0.2345 % / 0.8602 % ||T1||/||T2|| : 9.5054 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 | | 0.940166 | | 5 6 | 2 1 | 39 | | -0.310221 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032451 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027634 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3376 % Double Excitation Contribution (+/-): 0.4118 % / 1.2505 % ||T1||/||T2|| : 7.6912 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 | | 0.297936 | | 5 6 | 2 1 | 39 | | 0.918938 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026097 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.030824 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030185 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.027460 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.025976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025787 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369783 10.062316 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369783 10.062318 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 -198.822632730156897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9196 % Double Excitation Contribution (+/-): 0.2320 % / 0.8483 % ||T1||/||T2|| : 9.5688 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 | | 0.940478 | | 5 6 | 2 1 | 39 | | -0.309532 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032070 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027430 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020788 ******************************************************************************* -------------------------- 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= 1.105746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4311353914 11.7317907814 2 0.8931112352 24.3027929630 3 1.1039778432 30.0407652514 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.761280733920955 @@ 3 2 -198.299304890111785 @@ 3 3 -198.088438282074094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3370 % Double Excitation Contribution : 3.6630 % ||T1||/||T2|| : 5.1284 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 | | 0.937277 | | 5 7 | 2 1 | 42 | | -0.278563 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057610 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045742 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4317 % Double Excitation Contribution : 5.5683 % ||T1||/||T2|| : 4.1181 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 | | 0.267890 | | 5 7 | 2 1 | 42 | | 0.921799 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048845 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060604 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076160 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051356 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056881 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.051509 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.054028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194352 Printed all double excitations greater than 0.047194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3929 % Double Excitation Contribution : 7.6071 % ||T1||/||T2|| : 3.4851 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 | | 0.951899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060287 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063782 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.139188 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.094128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192242 Printed all double excitations greater than 0.055162 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= 1.103978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431136 11.731807 2 0.893109 24.302735 3 1.103975 30.040675 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.088441609274184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3370 % Double Excitation Contribution : 3.6630 % ||T1||/||T2|| : 5.1284 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 | | 0.937278 | | 5 7 | 2 1 | 42 | | -0.278560 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057610 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045742 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4317 % Double Excitation Contribution : 5.5683 % ||T1||/||T2|| : 4.1181 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 | | 0.267882 | | 5 7 | 2 1 | 42 | | 0.921801 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048844 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060604 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076160 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051357 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056881 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.051509 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.054028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194352 Printed all double excitations greater than 0.047194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3929 % Double Excitation Contribution : 7.6071 % ||T1||/||T2|| : 3.4851 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 | | 0.951899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060287 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063782 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.139188 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.094128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192242 Printed all double excitations greater than 0.055162 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= 0.893109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431266 11.735354 2 0.893049 24.301098 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.299367189153287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3583 % Double Excitation Contribution : 3.6417 % ||T1||/||T2|| : 5.1439 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 | | 0.937502 | | 5 7 | 2 1 | 42 | | -0.278203 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057412 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045670 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5085 % Double Excitation Contribution : 5.4915 % ||T1||/||T2|| : 4.1485 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 | | 0.267263 | | 5 7 | 2 1 | 42 | | 0.922428 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048431 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.059772 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075286 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051076 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056709 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.050929 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.053593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194431 Printed all double excitations greater than 0.046868 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431542 11.742861 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431542 11.742859 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 -198.760873995238285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3988 % Double Excitation Contribution : 3.6012 % ||T1||/||T2|| : 5.1739 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 | | 0.937913 | | 5 7 | 2 1 | 42 | | -0.277572 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057025 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045533 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.074672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037953 ******************************************************************************* -------------------------- 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= 1.073517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3693775921 10.0512755769 2 0.8701822045 23.6788622993 3 1.0722475587 29.1773402872 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.823038533215879 @@ 3 2 -198.322233920803711 @@ 3 3 -198.120168566634021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8988 % Double Excitation Contribution (+/-): 0.2357 % / 0.8656 % ||T1||/||T2|| : 9.4766 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 | | 0.940008 | | 5 7 | 2 1 | 42 | | -0.310581 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027724 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032617 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3152 % Double Excitation Contribution (+/-): 0.4176 % / 1.2672 % ||T1||/||T2|| : 7.6390 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 | | 0.298583 | | 5 7 | 2 1 | 42 | | 0.918545 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.031223 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026331 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030370 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.027607 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4547 % Double Excitation Contribution (+/-): 0.7136 % / 1.8317 % ||T1||/||T2|| : 6.1878 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 | | 0.950543 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.049652 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.034328 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.036599 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.070223 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031908 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= 1.072248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369377 10.051262 2 0.870179 23.678762 3 1.072242 29.177198 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.120173787077789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8987 % Double Excitation Contribution (+/-): 0.2357 % / 0.8656 % ||T1||/||T2|| : 9.4766 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 | | 0.940009 | | 5 7 | 2 1 | 42 | | -0.310578 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027724 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032617 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3152 % Double Excitation Contribution (+/-): 0.4176 % / 1.2672 % ||T1||/||T2|| : 7.6390 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 | | 0.298577 | | 5 7 | 2 1 | 42 | | 0.918548 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.031223 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026331 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030370 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.027607 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4547 % Double Excitation Contribution (+/-): 0.7136 % / 1.8317 % ||T1||/||T2|| : 6.1878 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 | | 0.950545 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.049651 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.034328 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.036599 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.070223 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031908 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= 0.870179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369495 10.054470 2 0.870092 23.676408 Converged root to diff. 0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.322324100147540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9053 % Double Excitation Contribution (+/-): 0.2345 % / 0.8602 % ||T1||/||T2|| : 9.5054 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 | | 0.940166 | | 5 7 | 2 1 | 42 | | -0.310221 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027634 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032451 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3376 % Double Excitation Contribution (+/-): 0.4118 % / 1.2505 % ||T1||/||T2|| : 7.6912 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 | | 0.297936 | | 5 7 | 2 1 | 42 | | 0.918938 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.030824 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026097 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030185 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.027460 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.025976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025787 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369783 10.062316 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369783 10.062318 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 -198.822632730156897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9196 % Double Excitation Contribution (+/-): 0.2320 % / 0.8483 % ||T1||/||T2|| : 9.5688 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 | | 0.940478 | | 5 7 | 2 1 | 42 | | -0.309532 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027430 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032070 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020788 ******************************************************************************* -------------------------- 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= 1.083034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8756994501 23.8289941882 2 1.0714926062 29.1567969863 3 1.0762420612 29.2860362300 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.316716675238212 @@ 4 2 -198.120923519070800 @@ 4 3 -198.116174064113835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8837 % Double Excitation Contribution : 99.1163 % ||T1||/||T2|| : 0.0944 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 | | -0.065451 | | 7 6 | 1 1 | 24 | | -0.065451 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.887061 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.262502 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.262502 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.203455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.018801 Printed all double excitations greater than 0.199114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3799 % Double Excitation Contribution : 3.6201 % ||T1||/||T2|| : 5.1598 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 | | -0.671247 | | 7 6 | 1 1 | 24 | | 0.671247 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038722 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038722 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038722 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038722 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.038736 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.038736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1222 % Double Excitation Contribution : 4.8778 % ||T1||/||T2|| : 4.4160 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 | | 0.669836 | | 7 6 | 1 1 | 24 | | 0.669836 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.092113 | | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.045263 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044171 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= 1.076242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875918 23.834941 2 1.071484 29.156558 3 1.076236 29.285878 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.116179869371337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8859 % Double Excitation Contribution : 99.1141 % ||T1||/||T2|| : 0.0945 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 | | -0.065535 | | 7 6 | 1 1 | 24 | | -0.065535 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.886997 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.262532 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.262532 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.203570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.018824 Printed all double excitations greater than 0.199112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3799 % Double Excitation Contribution : 3.6201 % ||T1||/||T2|| : 5.1598 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 | | -0.671247 | | 7 6 | 1 1 | 24 | | 0.671247 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038722 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038722 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038722 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038722 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.038736 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.038736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1205 % Double Excitation Contribution : 4.8795 % ||T1||/||T2|| : 4.4152 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 | | 0.669829 | | 7 6 | 1 1 | 24 | | 0.669829 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.092195 | | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.045263 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044179 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= 1.071484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.876071 23.839100 2 1.071484 29.156568 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.120931952286753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8864 % Double Excitation Contribution : 99.1136 % ||T1||/||T2|| : 0.0946 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 | | -0.065556 | | 7 6 | 1 1 | 24 | | -0.065556 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.886969 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.262546 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.262546 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.203629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.018830 Printed all double excitations greater than 0.199112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3815 % Double Excitation Contribution : 3.6185 % ||T1||/||T2|| : 5.1610 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 | | -0.671257 | | 7 6 | 1 1 | 24 | | 0.671257 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038708 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038708 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038708 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038708 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.038724 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.038724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038045 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.876071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.882057 24.001985 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.882057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881881 23.997209 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.881881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881886 23.997349 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.310529732103475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9507 % Double Excitation Contribution : 99.0493 % ||T1||/||T2|| : 0.0980 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 | | -0.067953 | | 7 6 | 1 1 | 24 | | -0.067953 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.885209 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.263375 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.263375 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.206773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.019501 Printed all double excitations greater than 0.199047 ******************************************************************************* -------------------------- 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= 1.076629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8395151182 22.8443684313 2 1.0445309967 28.4231342693 3 1.0732983857 29.2059347447 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.352901007106908 @@ 4 2 -198.147885128645100 @@ 4 3 -198.119117739622425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5737 % Double Excitation Contribution (+/-): 0.2962 % / 97.1300 % ||T1||/||T2|| : 0.1625 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 | | -0.111309 | | 7 6 | 1 1 | 24 | | 0.111309 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.890359 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.259582 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.259582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.032086 Printed all double excitations greater than 0.197409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9562 % Double Excitation Contribution (+/-): 0.2603 % / 0.7836 % ||T1||/||T2|| : 9.7366 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 | | 0.232006 | | 3 2 | 1 1 | 7 | | 0.232006 | | 6 7 | 1 1 | 31 | | 0.662923 | | 7 6 | 1 1 | 24 | | 0.662923 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006113 | | 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.004331 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005483 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.005245 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005668 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005129 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005077 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006113 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005129 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005077 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005668 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006904 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004614 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006143 | | 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.004331 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005483 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.005245 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006143 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006904 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004614 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004302 | | 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.004127 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005342 | | 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004287 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.004127 | | 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004557 | | 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004557 | | 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004287 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005342 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006867 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005797 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010887 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013727 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004091 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010153 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004677 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005041 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005555 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009685 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007309 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009905 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017722 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016226 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014566 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004154 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005797 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016226 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006867 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010153 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004677 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005041 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004154 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005555 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009685 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007309 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009905 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014566 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017722 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010887 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013727 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004091 | | 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004936 | | 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004936 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004092 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004103 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004092 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004698 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004698 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004377 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008548 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006585 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004377 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008548 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007321 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006585 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016357 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017989 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013350 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016695 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012918 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007201 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004503 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016357 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.017989 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013350 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016695 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009159 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005480 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007321 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009159 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005480 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012918 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007201 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004503 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006323 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.004087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5504 % Double Excitation Contribution (+/-): 0.3145 % / 1.1351 % ||T1||/||T2|| : 8.2454 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 | | -0.677565 | | 7 6 | 1 1 | 24 | | 0.677565 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.041602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024079 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= 1.073298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839632 22.847558 2 1.044525 28.422958 3 1.073292 29.205764 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.119123996076809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5767 % Double Excitation Contribution (+/-): 0.2962 % / 97.1271 % ||T1||/||T2|| : 0.1626 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 | | -0.111375 | | 7 6 | 1 1 | 24 | | 0.111375 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.890328 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.259590 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.259590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.032104 Printed all double excitations greater than 0.197407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9562 % Double Excitation Contribution (+/-): 0.2603 % / 0.7836 % ||T1||/||T2|| : 9.7366 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 | | 0.232006 | | 3 2 | 1 1 | 7 | | 0.232006 | | 6 7 | 1 1 | 31 | | 0.662923 | | 7 6 | 1 1 | 24 | | 0.662923 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006113 | | 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.004331 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005483 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.005245 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005668 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005129 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005077 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006113 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005129 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005077 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005668 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006904 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004614 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006143 | | 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.004331 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005483 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.005245 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006143 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006904 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004614 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004302 | | 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.004127 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005342 | | 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004287 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.004127 | | 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004557 | | 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004557 | | 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004287 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005342 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006867 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005797 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010887 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013727 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004091 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010153 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004677 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005041 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005555 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009685 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007309 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009905 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017722 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016226 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014566 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004154 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005797 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016226 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006867 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010153 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004677 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005041 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004154 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005555 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009685 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007309 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009905 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014566 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017722 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010887 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013727 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004091 | | 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004936 | | 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004936 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004092 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004103 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004092 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004698 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004698 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004377 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008548 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006585 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004377 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008548 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007321 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006585 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016357 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017989 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013350 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016695 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012918 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007201 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004503 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016357 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.017989 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013350 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016695 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009159 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005480 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007321 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009159 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005480 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012918 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007201 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004503 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006323 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.004087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5503 % Double Excitation Contribution (+/-): 0.3145 % / 1.1352 % ||T1||/||T2|| : 8.2450 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 | | -0.677564 | | 7 6 | 1 1 | 24 | | 0.677564 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.041621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024081 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= 1.044525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840638 22.874928 2 1.044506 28.422448 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.147910344886839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6035 % Double Excitation Contribution (+/-): 0.2960 % / 97.1005 % ||T1||/||T2|| : 0.1635 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 | | -0.111973 | | 7 6 | 1 1 | 24 | | 0.111973 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.889962 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.259743 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.259743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.032271 Printed all double excitations greater than 0.197379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9574 % Double Excitation Contribution (+/-): 0.2599 % / 0.7826 % ||T1||/||T2|| : 9.7426 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 | | 0.231972 | | 3 2 | 1 1 | 7 | | 0.231972 | | 6 7 | 1 1 | 31 | | 0.662939 | | 7 6 | 1 1 | 24 | | 0.662939 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006111 | | 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.004330 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005476 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.005238 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005666 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005125 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005075 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006111 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005125 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005075 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005666 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006902 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004613 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006141 | | 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.004330 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005476 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.005238 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006141 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006902 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004613 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004300 | | 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.004126 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005339 | | 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004286 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.004126 | | 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004555 | | 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004555 | | 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004286 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005339 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006865 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005794 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010872 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013713 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004090 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010151 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004672 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005040 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005548 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009676 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007303 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009897 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017706 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016211 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014551 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004154 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005794 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016211 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006865 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010151 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004672 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005040 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004154 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005548 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009676 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007303 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009897 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014551 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017706 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010872 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013713 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004090 | | 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004933 | | 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004933 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004089 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004100 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004089 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004694 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004694 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004375 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008543 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006580 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004375 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008543 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007315 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006580 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016344 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017978 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013343 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016688 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012907 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007198 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004503 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016344 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.017978 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013343 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016688 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009149 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005477 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007315 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009149 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005477 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012907 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007198 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004503 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006314 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.004084 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.840638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847374 23.058229 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.847374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847164 23.052510 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.847164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847171 23.052686 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.345245495213305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7899 % Double Excitation Contribution (+/-): 0.2949 % / 96.9152 % ||T1||/||T2|| : 0.1694 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 | | -0.116040 | | 7 6 | 1 1 | 24 | | 0.116040 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.887640 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.260611 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.260611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.033406 Printed all double excitations greater than 0.197190 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.005095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8284550846 22.5434096064 2 0.9128727511 24.8405311651 3 1.0035201175 27.3071714788 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.363961040753708 @@ 5 2 -198.279543374199449 @@ 5 3 -198.188896007836576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8943 % Double Excitation Contribution : 4.1057 % ||T1||/||T2|| : 4.8329 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 | | 0.311997 | | 3 7 | 1 1 | 63 | | 0.311997 | | 5 1 | 1 2 | 15 | | 0.847914 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075860 | | 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043660 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8086 % Double Excitation Contribution : 4.1914 % ||T1||/||T2|| : 4.7810 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 | | 0.689076 | | 3 7 | 1 1 | 63 | | -0.689076 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.044201 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.044201 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.066730 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.066730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5212 % Double Excitation Contribution : 5.4788 % ||T1||/||T2|| : 4.1536 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 | | 0.585365 | | 3 7 | 1 1 | 63 | | 0.585365 | | 5 1 | 1 2 | 15 | | -0.445258 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.052937 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.052937 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059012 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046813 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.003520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.828456 22.543430 2 0.912871 24.840473 3 1.003518 27.307107 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 -198.188898377876455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8943 % Double Excitation Contribution : 4.1057 % ||T1||/||T2|| : 4.8329 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 | | 0.312007 | | 3 7 | 1 1 | 63 | | 0.312007 | | 5 1 | 1 2 | 15 | | 0.847907 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075860 | | 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043660 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8086 % Double Excitation Contribution : 4.1914 % ||T1||/||T2|| : 4.7810 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 | | 0.689076 | | 3 7 | 1 1 | 63 | | -0.689076 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.044201 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.044201 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.066730 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.066730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5212 % Double Excitation Contribution : 5.4788 % ||T1||/||T2|| : 4.1536 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 | | 0.585364 | | 3 7 | 1 1 | 63 | | 0.585364 | | 5 1 | 1 2 | 15 | | -0.445261 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.052937 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.052937 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059012 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046813 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= 0.912871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.828528 22.545397 2 0.912806 24.838708 Converged root to diff. 0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.279610383470100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9067 % Double Excitation Contribution : 4.0933 % ||T1||/||T2|| : 4.8405 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 | | 0.312554 | | 3 7 | 1 1 | 63 | | 0.312554 | | 5 1 | 1 2 | 15 | | 0.847607 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075690 | | 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043575 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8295 % Double Excitation Contribution : 4.1705 % ||T1||/||T2|| : 4.7935 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 | | 0.689157 | | 3 7 | 1 1 | 63 | | -0.689157 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.044082 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.044082 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.066541 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.066541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040844 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.828528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.828593 22.547158 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.363823293497006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9174 % Double Excitation Contribution : 4.0826 % ||T1||/||T2|| : 4.8471 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 | | 0.313082 | | 3 7 | 1 1 | 63 | | 0.313082 | | 5 1 | 1 2 | 15 | | 0.847302 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075538 | | 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043499 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040411 ******************************************************************************* -------------------------- 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= 0.888865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6770879761 18.4245010609 2 0.8547817033 23.2597933454 3 0.8898754927 24.2147439299 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.515328149230299 @@ 5 2 -198.337634421957915 @@ 5 3 -198.302540632639165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2170 % Double Excitation Contribution (+/-): 0.1676 % / 0.6154 % ||T1||/||T2|| : 11.2570 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 | | 0.930709 | | 5 1 | 2 2 | 16 | | -0.337751 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003878 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007838 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009934 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007189 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004238 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007150 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004833 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004064 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003735 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010532 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006362 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006205 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006205 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015553 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011657 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004346 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006893 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004657 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003673 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009692 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009692 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016029 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008873 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004691 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004691 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008397 | | 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003865 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004855 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006994 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004033 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007150 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010475 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007613 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005421 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008442 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010925 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003909 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004148 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004991 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003618 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005421 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004573 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008442 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010925 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003909 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004148 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004991 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003618 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005075 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004578 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005075 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003713 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010067 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005449 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003752 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003902 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005449 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003752 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003902 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010067 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003579 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004940 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004078 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003987 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010454 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014369 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005213 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003829 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004940 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004078 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003987 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010454 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003829 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014369 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005213 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008970 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005730 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003840 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009342 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006906 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005036 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004124 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005912 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006055 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006935 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008630 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005600 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005224 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004740 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004740 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008970 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005730 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003840 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009342 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006906 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005036 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004124 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005912 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006055 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006935 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008630 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005600 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004740 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005224 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.003539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8774 % Double Excitation Contribution (+/-): 0.3786 % / 0.7440 % ||T1||/||T2|| : 9.3849 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 | | 0.685400 | | 3 7 | 1 1 | 63 | | 0.685400 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.022413 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.022413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6397 % Double Excitation Contribution (+/-): 0.3397 % / 1.0205 % ||T1||/||T2|| : 8.5156 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 | | -0.696499 | | 3 7 | 1 1 | 63 | | 0.696499 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.024748 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.024748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023326 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= 0.889875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677088 18.424490 2 0.854784 23.259851 3 0.889878 24.214806 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.302538367672298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2170 % Double Excitation Contribution (+/-): 0.1676 % / 0.6154 % ||T1||/||T2|| : 11.2570 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 | | 0.930709 | | 5 1 | 2 2 | 16 | | -0.337751 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003878 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007838 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009934 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007189 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004238 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007150 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004833 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004064 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003735 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010532 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006362 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006205 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006205 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015553 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011657 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004346 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006893 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004657 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003673 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009692 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009692 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016029 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008873 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004691 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004691 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008397 | | 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003865 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004855 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006994 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004033 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007150 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010475 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007613 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005421 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008442 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010925 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003909 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004148 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004991 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003618 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005421 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004573 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008442 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010925 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003909 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004148 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004991 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003618 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005075 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004578 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005075 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003713 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010067 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005449 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003752 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003902 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005449 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003752 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003902 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010067 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003579 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004940 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004078 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003987 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010454 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014369 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005213 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003829 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004940 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004078 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003987 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010454 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003829 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014369 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005213 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008970 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005730 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003840 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009342 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006906 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005036 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004124 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005912 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006055 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006935 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008630 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005600 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005224 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004740 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004740 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008970 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005730 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003840 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009342 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006906 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005036 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004124 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005912 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006055 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006935 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008630 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005600 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004740 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005224 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.003539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8774 % Double Excitation Contribution (+/-): 0.3786 % / 0.7440 % ||T1||/||T2|| : 9.3849 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 | | 0.685400 | | 3 7 | 1 1 | 63 | | 0.685400 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.022413 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.022413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6397 % Double Excitation Contribution (+/-): 0.3397 % / 1.0205 % ||T1||/||T2|| : 8.5156 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 | | -0.696499 | | 3 7 | 1 1 | 63 | | 0.696499 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.024748 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.024748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023326 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= 0.854784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677119 18.425333 2 0.854751 23.258959 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.337665091323800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2175 % Double Excitation Contribution (+/-): 0.1675 % / 0.6150 % ||T1||/||T2|| : 11.2604 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 | | 0.930718 | | 5 1 | 2 2 | 16 | | -0.337731 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003877 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007836 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009929 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007188 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004237 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007148 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004832 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004063 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003734 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010530 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006361 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006202 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006202 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015545 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011653 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004341 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006892 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004656 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003672 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009687 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009687 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016024 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008870 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004689 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004689 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008395 | | 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003866 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004855 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006994 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004032 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007148 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010471 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007611 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005420 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008437 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010918 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003909 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004145 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004988 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003617 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005420 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004573 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008437 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010918 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003909 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004145 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004988 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003617 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005075 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004577 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005075 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003713 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010062 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005447 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003751 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003901 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005447 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003751 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003901 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010063 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003578 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004938 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004078 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003987 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010450 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014364 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005212 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003830 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004938 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004078 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003987 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010450 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003830 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014364 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005212 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008965 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005728 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003838 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009337 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006901 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005034 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004122 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005909 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006053 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006931 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008626 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005598 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005223 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004738 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004738 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008965 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005728 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003838 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009337 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006901 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005034 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004122 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005909 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006053 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006931 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008626 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005598 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004738 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005223 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.003538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8788 % Double Excitation Contribution (+/-): 0.3781 % / 0.7431 % ||T1||/||T2|| : 9.3909 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 | | 0.685409 | | 3 7 | 1 1 | 63 | | 0.685409 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.022398 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.022398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021178 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677276 18.429627 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677276 18.429625 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.515139850182607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2204 % Double Excitation Contribution (+/-): 0.1669 % / 0.6127 % ||T1||/||T2|| : 11.2812 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 | | 0.930779 | | 5 1 | 2 2 | 16 | | -0.337597 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003875 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007819 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009905 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007185 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004232 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007138 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004823 | | 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004059 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003730 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010520 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006357 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006191 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006191 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015485 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011632 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004333 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006888 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004658 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003667 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009656 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009656 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.015995 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008848 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004678 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004678 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008382 | | 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003864 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004850 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006991 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004029 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007138 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010453 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007600 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005413 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008402 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010877 | | 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003907 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004133 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004975 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003613 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005413 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008402 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010877 | | 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003907 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004133 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004975 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003613 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005073 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004575 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005073 | | 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003714 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010032 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005442 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003748 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003893 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005442 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003748 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003893 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010048 | | 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003574 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004922 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004080 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003985 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010418 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014340 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005202 | | 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003825 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004922 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004080 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003985 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010418 | | 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003825 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014340 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005202 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008930 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005713 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003832 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009302 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006875 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005023 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004116 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005874 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006025 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006905 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008614 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005590 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005196 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004720 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004720 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008930 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005713 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003832 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009302 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006875 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005023 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004116 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005874 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006025 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006905 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008614 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005590 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004720 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005196 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.003532 ******************************************************************************* -------------------------- 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= 0.982386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7227596240 19.6672898198 2 0.7882585312 21.4496057493 3 0.9828362094 26.7443337103 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.469656501316166 @@ 6 2 -198.404157594104049 @@ 6 3 -198.209579915872240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6518 % Double Excitation Contribution : 8.3482 % ||T1||/||T2|| : 3.3134 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 | | 0.907949 | | 5 2 | 2 1 | 16 | | -0.279207 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095353 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.162235 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071471 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063307 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.087758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191470 Printed all double excitations greater than 0.057787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4501 % Double Excitation Contribution : 4.5499 % ||T1||/||T2|| : 4.5802 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 | | 0.964286 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.062128 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054415 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.057333 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.052626 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.044734 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064626 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.047937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0014 % Double Excitation Contribution : 4.9986 % ||T1||/||T2|| : 4.3595 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 | | 0.956403 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.054772 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.054359 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.050502 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.045690 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052037 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.063135 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.048880 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194937 Printed all double excitations greater than 0.044715 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= 0.982836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722759 19.667280 2 0.788259 21.449627 3 0.982837 26.744350 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 -198.209579320832461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6518 % Double Excitation Contribution : 8.3482 % ||T1||/||T2|| : 3.3134 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 | | 0.907949 | | 5 2 | 2 1 | 16 | | -0.279207 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095353 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.162235 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071471 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063307 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.087758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191470 Printed all double excitations greater than 0.057787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4501 % Double Excitation Contribution : 4.5499 % ||T1||/||T2|| : 4.5802 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 | | 0.964286 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.062128 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054415 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.057333 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.052626 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.044734 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064626 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.047937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0014 % Double Excitation Contribution : 4.9986 % ||T1||/||T2|| : 4.3595 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 | | 0.956403 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.054772 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.054359 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.050502 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.045690 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052037 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.063135 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.048880 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194937 Printed all double excitations greater than 0.044715 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= 0.788259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722971 19.673042 2 0.788066 21.444377 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= 0.788066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722971 19.673046 2 0.788066 21.444369 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.404350047889210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7435 % Double Excitation Contribution : 8.2565 % ||T1||/||T2|| : 3.3334 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 | | 0.908486 | | 5 2 | 2 1 | 16 | | -0.279046 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.094874 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.160846 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071319 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.062864 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.087069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191566 Printed all double excitations greater than 0.057468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4934 % Double Excitation Contribution : 4.5066 % ||T1||/||T2|| : 4.6032 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 | | 0.964487 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.061760 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054225 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.056959 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.052260 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.044371 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064187 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.047532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042458 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.722971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.723039 19.674889 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.469377241330989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7725 % Double Excitation Contribution : 8.2275 % ||T1||/||T2|| : 3.3398 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 | | 0.908656 | | 5 2 | 2 1 | 16 | | -0.279003 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.094713 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.160402 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071268 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.062724 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.086860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057367 ******************************************************************************* -------------------------- 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= 0.972546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6770494516 18.4234527576 2 0.7689124608 20.9231723953 3 0.9737761859 26.4977979282 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.515366673669718 @@ 6 2 -198.423503664478574 @@ 6 3 -198.218639939432961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2157 % Double Excitation Contribution (+/-): 0.2548 % / 1.5295 % ||T1||/||T2|| : 7.4193 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 | | 0.936469 | | 5 2 | 2 1 | 16 | | -0.303669 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044463 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.061448 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030565 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5925 % Double Excitation Contribution (+/-): 0.4006 % / 1.0069 % ||T1||/||T2|| : 8.3695 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 | | 0.980833 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.031597 | | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.026709 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.028796 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028402 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028159 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4715 % Double Excitation Contribution (+/-): 0.3701 % / 1.1585 % ||T1||/||T2|| : 8.0263 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 | | 0.971612 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.026963 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.026989 | | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024790 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.028372 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029359 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024879 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024727 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= 0.973776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677051 18.423482 2 0.768916 20.923273 3 0.973780 26.497888 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.218636620022977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2157 % Double Excitation Contribution (+/-): 0.2548 % / 1.5295 % ||T1||/||T2|| : 7.4193 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 | | 0.936469 | | 5 2 | 2 1 | 16 | | -0.303670 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044463 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.061448 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030565 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5925 % Double Excitation Contribution (+/-): 0.4006 % / 1.0069 % ||T1||/||T2|| : 8.3695 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 | | 0.980833 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.031597 | | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.026709 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.028796 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028402 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028159 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4715 % Double Excitation Contribution (+/-): 0.3701 % / 1.1585 % ||T1||/||T2|| : 8.0263 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 | | 0.971612 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.026963 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.026989 | | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024790 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.028372 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029359 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024879 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024727 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= 0.768916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677211 18.427858 2 0.768691 20.917141 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= 0.768691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677211 18.427853 2 0.768690 20.917125 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.423725918525179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2360 % Double Excitation Contribution (+/-): 0.2531 % / 1.5109 % ||T1||/||T2|| : 7.4626 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 | | 0.936649 | | 5 2 | 2 1 | 16 | | -0.303290 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044211 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.060798 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030271 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6071 % Double Excitation Contribution (+/-): 0.3964 % / 0.9965 % ||T1||/||T2|| : 8.4138 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 | | 0.980889 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.031413 | | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.026611 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.028609 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028189 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027936 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023604 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677284 18.429845 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.515131771823576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2446 % Double Excitation Contribution (+/-): 0.2523 % / 1.5030 % ||T1||/||T2|| : 7.4812 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 | | 0.936732 | | 5 2 | 2 1 | 16 | | -0.303152 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044097 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.060520 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030156 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026498 ******************************************************************************* -------------------------- 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= 0.982386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7227596240 19.6672898198 2 0.7882585312 21.4496057493 3 0.9828362094 26.7443337103 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.469656501316166 @@ 7 2 -198.404157594104049 @@ 7 3 -198.209579915872240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6518 % Double Excitation Contribution : 8.3482 % ||T1||/||T2|| : 3.3134 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 | | 0.907949 | | 5 3 | 2 1 | 19 | | -0.279207 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095353 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071471 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.162235 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063307 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.087758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191470 Printed all double excitations greater than 0.057787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4501 % Double Excitation Contribution : 4.5499 % ||T1||/||T2|| : 4.5802 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 | | 0.964286 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.062128 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054415 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.057333 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.044734 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.052626 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.047937 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0014 % Double Excitation Contribution : 4.9986 % ||T1||/||T2|| : 4.3595 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 | | 0.956403 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.054772 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.050502 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.054359 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052037 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.045690 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049736 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.048880 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.063135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194937 Printed all double excitations greater than 0.044715 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= 0.982836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722759 19.667280 2 0.788259 21.449627 3 0.982837 26.744350 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 -198.209579320832461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6518 % Double Excitation Contribution : 8.3482 % ||T1||/||T2|| : 3.3134 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 | | 0.907949 | | 5 3 | 2 1 | 19 | | -0.279207 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095353 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071471 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.162235 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063307 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.087758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191470 Printed all double excitations greater than 0.057787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4501 % Double Excitation Contribution : 4.5499 % ||T1||/||T2|| : 4.5802 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 | | 0.964286 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.062128 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054415 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.057333 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.044734 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.052626 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.047937 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0014 % Double Excitation Contribution : 4.9986 % ||T1||/||T2|| : 4.3595 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 | | 0.956403 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.054772 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.050502 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.054359 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052037 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.045690 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049736 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.048880 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.063135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194937 Printed all double excitations greater than 0.044715 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= 0.788259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722971 19.673042 2 0.788066 21.444377 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= 0.788066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722971 19.673046 2 0.788066 21.444369 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.404350047889210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7435 % Double Excitation Contribution : 8.2565 % ||T1||/||T2|| : 3.3334 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 | | 0.908486 | | 5 3 | 2 1 | 19 | | -0.279046 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.094874 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071319 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.160846 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.062864 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.087069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191566 Printed all double excitations greater than 0.057468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4934 % Double Excitation Contribution : 4.5066 % ||T1||/||T2|| : 4.6032 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 | | 0.964487 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.061760 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054225 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.056959 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.044371 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.052260 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.047532 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042458 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.722971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.723039 19.674889 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.469377241330989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7725 % Double Excitation Contribution : 8.2275 % ||T1||/||T2|| : 3.3398 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 | | 0.908656 | | 5 3 | 2 1 | 19 | | -0.279003 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.094713 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071268 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.160402 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.062724 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.086860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057367 ******************************************************************************* -------------------------- 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= 0.972546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6770494516 18.4234527576 2 0.7689124608 20.9231723953 3 0.9737761859 26.4977979282 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.515366673669718 @@ 7 2 -198.423503664478574 @@ 7 3 -198.218639939432961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2157 % Double Excitation Contribution (+/-): 0.2548 % / 1.5295 % ||T1||/||T2|| : 7.4193 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 | | 0.936469 | | 5 3 | 2 1 | 19 | | -0.303669 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044463 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.061448 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039828 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5925 % Double Excitation Contribution (+/-): 0.4006 % / 1.0069 % ||T1||/||T2|| : 8.3695 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 | | 0.980833 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.031597 | | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.026709 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.028796 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028402 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024645 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4715 % Double Excitation Contribution (+/-): 0.3701 % / 1.1585 % ||T1||/||T2|| : 8.0263 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 | | 0.971612 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.026963 | | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024790 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.026989 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.028372 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026846 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024879 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024727 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= 0.973776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677051 18.423482 2 0.768916 20.923273 3 0.973780 26.497888 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.218636620022977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2157 % Double Excitation Contribution (+/-): 0.2548 % / 1.5295 % ||T1||/||T2|| : 7.4193 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 | | 0.936469 | | 5 3 | 2 1 | 19 | | -0.303670 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044463 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.061448 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039828 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5925 % Double Excitation Contribution (+/-): 0.4006 % / 1.0069 % ||T1||/||T2|| : 8.3695 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 | | 0.980833 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.031597 | | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.026709 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.028796 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028402 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024645 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4715 % Double Excitation Contribution (+/-): 0.3701 % / 1.1585 % ||T1||/||T2|| : 8.0263 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 | | 0.971612 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.026963 | | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024790 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.026989 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.028372 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026846 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024879 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024727 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= 0.768916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677211 18.427858 2 0.768691 20.917141 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= 0.768691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677211 18.427853 2 0.768690 20.917125 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.423725918525179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2360 % Double Excitation Contribution (+/-): 0.2531 % / 1.5109 % ||T1||/||T2|| : 7.4626 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 | | 0.936649 | | 5 3 | 2 1 | 19 | | -0.303290 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044211 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.060798 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039476 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6071 % Double Excitation Contribution (+/-): 0.3964 % / 0.9965 % ||T1||/||T2|| : 8.4138 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 | | 0.980889 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.031413 | | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.026611 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.028609 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028189 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024433 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023604 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677284 18.429845 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.515131771823576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2446 % Double Excitation Contribution (+/-): 0.2523 % / 1.5030 % ||T1||/||T2|| : 7.4812 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 | | 0.936732 | | 5 3 | 2 1 | 19 | | -0.303152 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044097 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.060520 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039331 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026498 ******************************************************************************* -------------------------- 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= 1.208925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9126439981 24.8343064786 2 0.9130461474 24.8452495191 3 1.0669265065 29.0325470928 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.279772127226522 @@ 8 2 -198.279369977873841 @@ 8 3 -198.125489618779369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3423 % Double Excitation Contribution : 4.6577 % ||T1||/||T2|| : 4.5243 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 | | 0.687163 | | 3 6 | 1 1 | 24 | | -0.687163 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044459 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044459 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.054522 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.054522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7577 % Double Excitation Contribution : 4.2423 % ||T1||/||T2|| : 4.7510 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 | | 0.688882 | | 3 6 | 1 1 | 24 | | 0.688882 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.044475 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1459 % Double Excitation Contribution : 98.8541 % ||T1||/||T2|| : 0.1077 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 | | 0.063814 | | 3 6 | 1 1 | 24 | | -0.063814 | | 6 3 | 1 1 | 14 | | 0.039352 | | 7 2 | 1 1 | 7 | | -0.039352 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.642147 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.642147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9143 Printed all single excitations greater than 0.021409 Printed all double excitations greater than 0.198851 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= 1.066927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912533 24.831297 2 0.912922 24.841871 3 1.070063 29.117892 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= 1.070063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912538 24.831412 2 0.912926 24.841992 3 1.069995 29.116058 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.122420666676078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4029 % Double Excitation Contribution : 4.5971 % ||T1||/||T2|| : 4.5555 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 | | 0.687385 | | 3 6 | 1 1 | 24 | | -0.687385 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044269 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044269 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.053326 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.053326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195349 Printed all double excitations greater than 0.042882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7937 % Double Excitation Contribution : 4.2063 % ||T1||/||T2|| : 4.7722 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 | | 0.689020 | | 3 6 | 1 1 | 24 | | 0.689020 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.044281 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1214 % Double Excitation Contribution : 98.8786 % ||T1||/||T2|| : 0.1065 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 | | 0.062663 | | 3 6 | 1 1 | 24 | | -0.062663 | | 6 3 | 1 1 | 14 | | 0.039642 | | 7 2 | 1 1 | 7 | | -0.039642 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.642023 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.642023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.021180 Printed all double excitations greater than 0.198875 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= 0.912926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912429 24.828463 2 0.912805 24.838692 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= 0.912805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912429 24.828458 2 0.912805 24.838688 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 -198.279611126301461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4632 % Double Excitation Contribution : 4.5368 % ||T1||/||T2|| : 4.5871 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 | | 0.687607 | | 3 6 | 1 1 | 24 | | -0.687607 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044087 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044087 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.052103 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.052103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8295 % Double Excitation Contribution : 4.1705 % ||T1||/||T2|| : 4.7935 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 | | 0.689157 | | 3 6 | 1 1 | 24 | | 0.689157 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.044086 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040844 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.912429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912429 24.828445 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.279987523820438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4632 % Double Excitation Contribution : 4.5368 % ||T1||/||T2|| : 4.5871 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 | | 0.687607 | | 3 6 | 1 1 | 24 | | -0.687607 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044087 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044087 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.052103 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.052103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042600 ******************************************************************************* -------------------------- 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= 1.213217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8901519106 24.2222656448 2 0.9138837067 24.8680406658 3 1.0717598935 29.1640702421 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.302264214694105 @@ 8 2 -198.278532418618511 @@ 8 3 -198.120656231832442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6084 % Double Excitation Contribution (+/-): 0.3455 % / 1.0461 % ||T1||/||T2|| : 8.4180 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 | | 0.696377 | | 3 6 | 1 1 | 24 | | 0.696377 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010422 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010422 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019329 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019329 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005524 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004888 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005524 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004888 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022291 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022291 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009612 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010824 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009612 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010824 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008868 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006535 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006535 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008868 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007141 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007141 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012742 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008351 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014149 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008407 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006204 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006946 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008351 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012742 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005063 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005063 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006204 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006946 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006812 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008407 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005588 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004903 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020376 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015977 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.022708 | | 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008781 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009545 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006386 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005727 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006261 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005514 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006312 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008453 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005588 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004959 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005601 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007728 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004976 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005816 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.008041 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005087 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007726 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005711 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005588 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004903 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020376 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015977 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.022708 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009545 | | 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008781 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006386 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006261 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005514 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005727 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008453 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005588 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004959 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006312 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007728 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004976 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005816 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005601 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.008041 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005087 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005711 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006812 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006338 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013322 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006846 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005412 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004974 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005156 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009287 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006778 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007889 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018937 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015719 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014149 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015517 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005093 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006338 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015719 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006846 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005412 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004974 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005156 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009287 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006778 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007889 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005093 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015517 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018937 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.004719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5197 % Double Excitation Contribution (+/-): 0.4121 % / 1.0682 % ||T1||/||T2|| : 8.1581 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 | | 0.698281 | | 3 6 | 1 1 | 24 | | -0.698281 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010262 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010262 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.019596 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019596 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006141 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005667 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006141 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005667 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.022644 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022644 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.010298 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.011987 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.010298 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.011987 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009246 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006738 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006738 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009246 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007726 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007726 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015788 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009879 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015275 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005345 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008588 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006823 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006805 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009879 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005038 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005038 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015788 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005228 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005228 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006823 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006805 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006978 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008588 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005322 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004910 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.020503 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016003 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.010842 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006653 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005787 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006403 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005787 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005184 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.009376 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005935 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005184 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005721 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.007020 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005721 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.017644 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.013123 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.010621 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.009779 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.008296 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.008820 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005322 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004910 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020503 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016003 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.010842 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006653 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006403 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005787 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005787 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.009376 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005935 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005184 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005184 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007020 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005721 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005721 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.013123 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.008820 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.009779 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006978 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.006369 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013247 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006923 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.005511 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005093 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005107 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009563 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006681 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007805 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019543 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.019156 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015275 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015801 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005345 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005178 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006369 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.019156 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006923 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005511 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005093 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005107 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009563 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006681 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007805 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005178 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015801 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019543 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.004867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4596 % Double Excitation Contribution (+/-): 0.2779 % / 96.2625 % ||T1||/||T2|| : 0.1893 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 | | 0.098358 | | 3 6 | 1 1 | 24 | | 0.098358 | | 6 3 | 1 1 | 14 | | 0.084345 | | 7 2 | 1 1 | 7 | | 0.084345 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.633629 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.633629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.037200 Printed all double excitations greater than 0.196510 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= 1.071760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.890020 24.218668 2 0.913767 24.864856 3 1.074870 29.248692 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= 1.074870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.890027 24.218872 2 0.913775 24.865082 3 1.074804 29.246904 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.117612158348521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6227 % Double Excitation Contribution (+/-): 0.3429 % / 1.0344 % ||T1||/||T2|| : 8.4621 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 | | 0.696435 | | 3 6 | 1 1 | 24 | | 0.696435 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010406 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010406 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019282 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019282 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005502 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004868 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005502 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004868 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022195 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022195 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009539 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010754 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009539 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010754 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008844 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006514 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006514 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008844 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007120 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007120 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012673 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008298 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014032 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008395 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006192 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006932 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008298 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012673 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005064 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005064 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006192 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006932 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006808 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008395 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005581 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004893 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020276 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015931 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.022283 | | 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008647 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009412 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006379 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005719 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006238 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005506 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006305 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008414 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005554 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004952 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005590 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007672 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004947 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005804 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.007916 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005038 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007713 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005702 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005581 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004893 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020276 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015931 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.022283 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009412 | | 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008647 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006379 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006238 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005506 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005719 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008414 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005554 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004952 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006305 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007672 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004947 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005804 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005590 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007916 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005038 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005702 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006808 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006321 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013235 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006848 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005383 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004968 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005116 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009235 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006760 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007865 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018836 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015630 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014032 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015424 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005096 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006321 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015630 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006848 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005383 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004968 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005116 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009235 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006760 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007865 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005096 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015424 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018836 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.004694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5351 % Double Excitation Contribution (+/-): 0.4073 % / 1.0576 % ||T1||/||T2|| : 8.2014 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 | | 0.698344 | | 3 6 | 1 1 | 24 | | -0.698344 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010252 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010252 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.019541 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019541 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006117 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005644 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006117 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005644 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.022537 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022537 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.010226 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.011912 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.010226 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.011912 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009224 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006719 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006719 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009224 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007703 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007703 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015712 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009820 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015151 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005346 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008573 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006808 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006792 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009820 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005026 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005026 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015712 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005229 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005229 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006808 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006792 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006972 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008573 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005318 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004900 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.020400 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.015953 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.010559 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006645 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005779 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006378 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005779 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005178 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.009323 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005900 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005178 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005716 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006955 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005716 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.017231 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.012858 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.010469 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.009675 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.008175 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.008722 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005318 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004900 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020400 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015953 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.010559 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006645 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006378 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005779 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005779 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.009323 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005900 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005178 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005178 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006955 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005716 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005716 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.012858 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.008722 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.009675 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006972 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.006352 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013168 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006918 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.005485 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005085 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005065 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009509 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006665 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007782 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019437 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.019061 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015151 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015708 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005346 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005180 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006352 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.019061 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006918 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005485 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005085 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005065 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009509 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006665 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007782 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005180 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015708 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019437 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.004841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4255 % Double Excitation Contribution (+/-): 0.2776 % / 96.2969 % ||T1||/||T2|| : 0.1883 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 | | 0.096808 | | 3 6 | 1 1 | 24 | | 0.096808 | | 6 3 | 1 1 | 14 | | 0.085114 | | 7 2 | 1 1 | 7 | | 0.085114 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.633541 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.633541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9143 Printed all single excitations greater than 0.037016 Printed all double excitations greater than 0.196545 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= 0.913775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889895 24.215278 2 0.913653 24.861771 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= 0.913653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889895 24.215270 2 0.913653 24.861763 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.278763103843005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6373 % Double Excitation Contribution (+/-): 0.3401 % / 1.0226 % ||T1||/||T2|| : 8.5078 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 | | 0.696489 | | 3 6 | 1 1 | 24 | | 0.696489 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010385 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010385 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019231 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019231 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005473 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004842 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005473 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004842 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022099 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022099 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009462 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010680 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009462 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010680 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008817 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006490 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006490 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008817 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007096 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007096 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012604 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008244 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.013920 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008377 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006176 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006914 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008244 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012604 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005067 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005067 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006176 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006914 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006799 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008377 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005569 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004882 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020178 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015882 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.021885 | | 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008530 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009279 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006371 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005710 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006211 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005497 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006297 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008381 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005522 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004945 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005579 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007611 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004925 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005791 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.007682 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004940 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007698 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005692 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005569 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004882 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020178 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015882 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.021885 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009279 | | 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008530 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006371 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006211 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005497 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005710 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008381 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005522 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004945 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006297 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007611 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004925 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005791 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005579 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007682 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004940 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005692 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006799 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006300 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013151 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006851 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005352 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004961 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005078 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009185 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006739 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007838 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018740 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015544 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.013920 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015336 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005097 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006300 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015544 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006851 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005352 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004961 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005078 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009185 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006739 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007838 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005097 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015336 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018740 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.004669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5506 % Double Excitation Contribution (+/-): 0.4026 % / 1.0468 % ||T1||/||T2|| : 8.2459 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 | | 0.698408 | | 3 6 | 1 1 | 24 | | -0.698408 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010238 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010238 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.019487 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019487 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006094 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005622 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006094 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005622 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.022433 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022433 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.010152 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.011837 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.010152 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.011837 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009199 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006697 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006697 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009199 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007678 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007678 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015634 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009755 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015024 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005348 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008557 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006793 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006780 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009755 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005012 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005012 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015634 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005230 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005230 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006793 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006780 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006965 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008557 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005313 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004889 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.020297 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.015903 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.010286 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006636 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005770 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006351 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005770 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005171 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.009272 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005862 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005171 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005709 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006894 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005709 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.016849 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.012548 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.010323 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.009547 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.008061 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.008620 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005313 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004889 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020297 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015903 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.010286 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006636 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006351 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005770 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005770 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.009272 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005862 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005171 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005171 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006894 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005709 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005709 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.012548 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.008620 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.009547 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006965 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.006334 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013081 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006921 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.005454 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005078 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005021 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009453 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006645 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007755 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019332 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018960 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015024 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015612 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005348 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005182 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006334 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018960 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006921 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005454 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005078 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005021 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009453 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006645 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007755 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005182 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015612 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019332 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.004816 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.889895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889876 24.214759 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.302540061715035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6386 % Double Excitation Contribution (+/-): 0.3398 % / 1.0216 % ||T1||/||T2|| : 8.5121 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 | | 0.696498 | | 3 6 | 1 1 | 24 | | 0.696498 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010382 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010382 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019224 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019224 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005470 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004839 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005470 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004839 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022087 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022087 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009453 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010670 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009453 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010670 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008813 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006486 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006486 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008813 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007093 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007093 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012594 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008237 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.013904 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008374 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006174 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006912 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008237 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012594 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005066 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005066 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006174 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006912 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006798 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008374 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005568 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004880 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020165 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015875 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.021871 | | 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008526 | | 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009275 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006369 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005708 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006207 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005495 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006296 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008377 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005518 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004944 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005577 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007606 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004921 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005789 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.007682 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004940 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007696 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005691 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005568 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004880 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020165 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015875 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.021871 | | 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009275 | | 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008526 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006369 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006207 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005495 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005708 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008377 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005518 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004944 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006296 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007606 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004921 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005789 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005577 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007682 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004940 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005691 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006798 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006298 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013139 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006851 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005348 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004960 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005073 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009178 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006735 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007834 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018727 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015531 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.013904 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015324 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005097 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006298 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015531 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006851 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005348 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004960 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005073 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009178 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006735 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007834 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005097 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015324 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018727 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.004667 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6809809151 Total MP2 energy: -199.1737992840 Total CC2 energy: -199.1771402123 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0717698 | 29.16434 | 235226.274 | 97.20 | | ^1Ag | 2 | 1.1272379 | 30.67370 | 247400.122 | 96.31 | | ^1Ag | 3 | 1.1529146 | 31.37240 | 253035.502 | 96.15 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9902445 | 26.94592 | 217333.543 | 99.33 | | ^3Ag | 2 | 1.0422686 | 28.36157 | 228751.521 | 99.09 | | ^3Ag | 3 | 1.1024214 | 29.99841 | 241953.528 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4325096 | 11.76918 | 94924.883 | 97.38 | | ^1B3u | 2 | 0.8901992 | 24.22355 | 195376.146 | 96.16 | | ^1B3u | 3 | 1.1011214 | 29.96304 | 241668.218 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3721327 | 10.12625 | 81673.686 | 99.16 | | ^3B3u | 2 | 0.8680872 | 23.62186 | 190523.126 | 98.73 | | ^3B3u | 3 | 1.0700990 | 29.11887 | 234859.578 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4325096 | 11.76918 | 94924.883 | 97.38 | | ^1B2u | 2 | 0.8901992 | 24.22355 | 195376.146 | 96.16 | | ^1B2u | 3 | 1.1011214 | 29.96304 | 241668.218 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3721327 | 10.12625 | 81673.686 | 99.16 | | ^3B2u | 2 | 0.8680872 | 23.62186 | 190523.126 | 98.73 | | ^3B2u | 3 | 1.0700990 | 29.11887 | 234859.578 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0682014 | 29.06724 | 234443.110 | 97.09 | | ^1B1g | 2 | 1.0717700 | 29.16435 | 235226.322 | 96.86 | | ^1B1g | 3 | 1.2193717 | 33.18079 | 267621.142 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0422682 | 28.36156 | 228751.432 | 99.09 | | ^3B1g | 2 | 1.0692460 | 29.09566 | 234672.374 | 98.91 | | ^3B1g | 3 | 1.2079312 | 32.86948 | 265110.245 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8301892 | 22.59060 | 182205.463 | 97.09 | | ^1B1u | 2 | 0.9092106 | 24.74088 | 199548.665 | 96.85 | | ^1B1u | 3 | 0.9972616 | 27.13687 | 218873.627 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6851277 | 18.64327 | 150368.143 | 99.41 | | ^3B1u | 2 | 0.8526522 | 23.20185 | 187135.530 | 99.10 | | ^3B1u | 3 | 0.8869355 | 24.13474 | 194659.844 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7355055 | 20.01412 | 161424.795 | 96.22 | | ^1B2g | 2 | 0.7836864 | 21.32519 | 171999.285 | 96.56 | | ^1B2g | 3 | 0.9807628 | 26.68791 | 215252.551 | 96.61 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6841887 | 18.61772 | 150162.059 | 98.94 | | ^3B2g | 2 | 0.7640222 | 20.79010 | 167683.484 | 98.83 | | ^3B2g | 3 | 0.9721574 | 26.45375 | 213363.890 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7355055 | 20.01412 | 161424.795 | 96.22 | | ^1B3g | 2 | 0.7836864 | 21.32519 | 171999.285 | 96.56 | | ^1B3g | 3 | 0.9807628 | 26.68791 | 215252.551 | 96.61 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6841887 | 18.61772 | 150162.059 | 98.94 | | ^3B3g | 2 | 0.7640222 | 20.79010 | 167683.484 | 98.83 | | ^3B3g | 3 | 0.9721574 | 26.45375 | 213363.890 | 98.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9092105 | 24.74088 | 199548.643 | 96.85 | | ^1Au | 2 | 0.9095560 | 24.75028 | 199624.472 | 96.97 | | ^1Au | 3 | 1.3811954 | 37.58424 | 303137.350 | 95.22 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8869372 | 24.13479 | 194660.206 | 98.94 | | ^3Au | 2 | 0.9105304 | 24.77679 | 199838.313 | 98.84 | | ^3Au | 3 | 1.3681575 | 37.22946 | 300275.867 | 98.16 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1053704370 2 ^1Ag -198.0499023059 3 ^1Ag -198.0242256259 1 ^3Ag -198.1868957189 2 ^3Ag -198.1348715855 3 ^3Ag -198.0747188119 1 ^1B3u -198.7446306168 2 ^1B3u -198.2869409830 3 ^1B3u -198.0760187815 1 ^3B3u -198.8050075122 2 ^3B3u -198.3090529676 3 ^3B3u -198.1070412290 1 ^1B2u -198.7446306168 2 ^1B2u -198.2869409830 3 ^1B2u -198.0760187815 1 ^3B2u -198.8050075122 2 ^3B2u -198.3090529676 3 ^3B2u -198.1070412290 1 ^1B1g -198.1089387961 2 ^1B1g -198.1053702184 3 ^1B1g -197.9577685566 1 ^3B1g -198.1348719903 2 ^3B1g -198.1078941929 3 ^3B1g -197.9692090448 1 ^1B1u -198.3469510282 2 ^1B1u -198.2679295874 3 ^1B1u -198.1798785814 1 ^3B1u -198.4920125358 2 ^3B1u -198.3244879930 3 ^3B1u -198.2902046926 1 ^1B2g -198.4416347228 2 ^1B2g -198.3934538012 3 ^1B2g -198.1963774179 1 ^3B2g -198.4929515238 2 ^3B2g -198.4131180364 3 ^3B2g -198.2049827890 1 ^1B3g -198.4416347228 2 ^1B3g -198.3934538012 3 ^1B3g -198.1963774179 1 ^3B3g -198.4929515238 2 ^3B3g -198.4131180364 3 ^3B3g -198.2049827890 1 ^1Au -198.2679296881 2 ^1Au -198.2675841869 3 ^1Au -197.7959448070 1 ^3Au -198.2902030442 2 ^3Au -198.2666098541 3 ^3Au -197.8089826830 Total SCF energy: -198.6809809151 Total RSTAR energy: -199.1771402123 Total CCSD energy: -199.1798145835 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0387176 | 28.26494 | 227972.158 | 33.01 | | ^1Ag | 2 | 1.0478930 | 28.51462 | 229985.927 | 23.95 | | ^1Ag | 3 | 1.0830339 | 29.47085 | 237698.458 | 85.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9887246 | 26.90456 | 216999.960 | 99.33 | | ^3Ag | 2 | 1.0430986 | 28.38416 | 228933.675 | 99.13 | | ^3Ag | 3 | 1.0994916 | 29.91869 | 241310.509 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4319190 | 11.75312 | 94795.273 | 96.87 | | ^1B3u | 2 | 0.8939930 | 24.32679 | 196208.774 | 95.73 | | ^1B3u | 3 | 1.1057462 | 30.08888 | 242683.233 | 94.51 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3697556 | 10.06156 | 81151.966 | 99.06 | | ^3B3u | 2 | 0.8705606 | 23.68916 | 191065.970 | 98.72 | | ^3B3u | 3 | 1.0735173 | 29.21189 | 235609.808 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4319190 | 11.75312 | 94795.273 | 96.87 | | ^1B2u | 2 | 0.8939930 | 24.32679 | 196208.774 | 95.73 | | ^1B2u | 3 | 1.1057462 | 30.08888 | 242683.233 | 94.51 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3697556 | 10.06156 | 81151.966 | 99.06 | | ^3B2u | 2 | 0.8705606 | 23.68916 | 191065.970 | 98.72 | | ^3B2u | 3 | 1.0735173 | 29.21189 | 235609.808 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0387170 | 28.26493 | 227972.027 | 22.48 | | ^1B1g | 2 | 1.0702569 | 29.12317 | 234894.241 | 96.98 | | ^1B1g | 3 | 1.0830339 | 29.47085 | 237698.463 | 78.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0132384 | 27.57162 | 222380.126 | 31.88 | | ^3B1g | 2 | 1.0430997 | 28.38419 | 228933.929 | 99.13 | | ^3B1g | 3 | 1.0766295 | 29.29658 | 236292.856 | 96.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8298328 | 22.58090 | 182127.246 | 96.51 | | ^1B1u | 2 | 0.9118344 | 24.81228 | 200124.509 | 96.62 | | ^1B1u | 3 | 1.0050955 | 27.35004 | 220592.954 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6771994 | 18.42753 | 148628.078 | 99.31 | | ^3B1u | 2 | 0.8529980 | 23.21126 | 187211.427 | 99.11 | | ^3B1u | 3 | 0.8888651 | 24.18725 | 195083.346 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7268541 | 19.77871 | 159526.041 | 93.91 | | ^1B2g | 2 | 0.7872621 | 21.42249 | 172784.048 | 96.32 | | ^1B2g | 3 | 0.9823859 | 26.73208 | 215608.783 | 96.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6792618 | 18.48365 | 149080.732 | 98.65 | | ^3B2g | 2 | 0.7673792 | 20.88145 | 168420.269 | 98.87 | | ^3B2g | 3 | 0.9725456 | 26.46431 | 213449.085 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7268541 | 19.77871 | 159526.041 | 93.91 | | ^1B3g | 2 | 0.7872621 | 21.42249 | 172784.048 | 96.32 | | ^1B3g | 3 | 0.9823859 | 26.73208 | 215608.783 | 96.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6792618 | 18.48365 | 149080.732 | 98.65 | | ^3B3g | 2 | 0.7673792 | 20.88145 | 168420.269 | 98.87 | | ^3B3g | 3 | 0.9725456 | 26.46431 | 213449.085 | 98.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9118338 | 24.81226 | 200124.393 | 96.62 | | ^1Au | 2 | 0.9118552 | 24.81284 | 200129.081 | 96.65 | | ^1Au | 3 | 1.2089254 | 32.89653 | 265328.446 | 1.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8888657 | 24.18727 | 195083.472 | 98.95 | | ^3Au | 2 | 0.9127299 | 24.83664 | 200321.046 | 98.87 | | ^3Au | 3 | 1.2132170 | 33.01331 | 266270.355 | 4.71 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1410969948 2 ^1Ag -198.1319215870 3 ^1Ag -198.0967807098 1 ^3Ag -198.1910900071 2 ^3Ag -198.1367159987 3 ^3Ag -198.0803229927 1 ^1B3u -198.7478955356 2 ^1B3u -198.2858216234 3 ^1B3u -198.0740684044 1 ^3B3u -198.8100590171 2 ^3B3u -198.3092539590 3 ^3B3u -198.1062973015 1 ^1B2u -198.7478955356 2 ^1B2u -198.2858216234 3 ^1B2u -198.0740684044 1 ^3B2u -198.8100590171 2 ^3B2u -198.3092539590 3 ^3B2u -198.1062973015 1 ^1B1g -198.1410975914 2 ^1B1g -198.1095576625 3 ^1B1g -198.0967806878 1 ^3B1g -198.1665761685 2 ^3B1g -198.1367148446 3 ^3B1g -198.1031851034 1 ^1B1u -198.3499817830 2 ^1B1u -198.2679802211 3 ^1B1u -198.1747191215 1 ^3B1u -198.5026152248 2 ^3B1u -198.3268165519 3 ^3B1u -198.2909494504 1 ^1B2g -198.4529604529 2 ^1B2g -198.3925525276 3 ^1B2g -198.1974286765 1 ^3B2g -198.5005527818 2 ^3B2g -198.4124353666 3 ^3B2g -198.2072689817 1 ^1B3g -198.4529604529 2 ^1B3g -198.3925525276 3 ^1B3g -198.1974286765 1 ^3B3g -198.5005527818 2 ^3B3g -198.4124353666 3 ^3B3g -198.2072689817 1 ^1Au -198.2679807493 2 ^1Au -198.2679593883 3 ^1Au -197.9708892197 1 ^3Au -198.2909488767 2 ^3Au -198.2670847322 3 ^3Au -197.9665975662 Total SCF energy: -198.6809809151 Total RSTAR energy: -199.1798145835 Total CC3 energy: -199.1924161253 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8818867 | 23.99736 | 193551.766 | 1.62 | | ^1Ag | 2 | 0.9017474 | 24.53779 | 197910.666 | 5.16 | | ^1Ag | 3 | 1.0762343 | 29.28582 | 236206.119 | 96.03 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9907231 | 26.95895 | 217438.581 | 99.20 | | ^3Ag | 2 | 1.0445062 | 28.42246 | 229242.601 | 98.96 | | ^3Ag | 3 | 1.0982642 | 29.88529 | 241041.124 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4315421 | 11.74286 | 94712.549 | 96.40 | | ^1B3u | 2 | 0.8930489 | 24.30110 | 196001.584 | 94.51 | | ^1B3u | 3 | 1.1039745 | 30.04067 | 242294.398 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3697834 | 10.06232 | 81158.074 | 98.92 | | ^3B3u | 2 | 0.8700920 | 23.67641 | 190963.125 | 98.34 | | ^3B3u | 3 | 1.0722423 | 29.17720 | 235329.990 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4315421 | 11.74286 | 94712.549 | 96.40 | | ^1B2u | 2 | 0.8930489 | 24.30110 | 196001.584 | 94.51 | | ^1B2u | 3 | 1.1039745 | 30.04067 | 242294.398 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3697834 | 10.06232 | 81158.074 | 98.92 | | ^3B2u | 2 | 0.8700920 | 23.67641 | 190963.125 | 98.34 | | ^3B2u | 3 | 1.0722423 | 29.17720 | 235329.990 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8818864 | 23.99735 | 193551.689 | 0.95 | | ^1B1g | 2 | 1.0714842 | 29.15657 | 235163.592 | 96.38 | | ^1B1g | 3 | 1.0762363 | 29.28588 | 236206.553 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8471706 | 23.05269 | 185932.460 | 2.79 | | ^3B1g | 2 | 1.0445058 | 28.42245 | 229242.519 | 98.96 | | ^3B1g | 3 | 1.0732921 | 29.20576 | 235560.392 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8285928 | 22.54716 | 181855.105 | 95.92 | | ^1B1u | 2 | 0.9128057 | 24.83871 | 200337.702 | 95.83 | | ^1B1u | 3 | 1.0035177 | 27.30711 | 220246.686 | 94.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6772763 | 18.42962 | 148644.959 | 99.22 | | ^3B1u | 2 | 0.8547510 | 23.25896 | 187596.166 | 98.88 | | ^3B1u | 3 | 0.8898778 | 24.21481 | 195305.591 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7230389 | 19.67489 | 158688.691 | 91.77 | | ^1B2g | 2 | 0.7880661 | 21.44437 | 172960.510 | 95.49 | | ^1B2g | 3 | 0.9828368 | 26.74435 | 215707.743 | 95.00 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6772844 | 18.42984 | 148646.732 | 98.24 | | ^3B2g | 2 | 0.7686902 | 20.91712 | 168707.998 | 98.61 | | ^3B2g | 3 | 0.9737795 | 26.49789 | 213719.896 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7230389 | 19.67489 | 158688.691 | 91.77 | | ^1B3g | 2 | 0.7880661 | 21.44437 | 172960.510 | 95.49 | | ^1B3g | 3 | 0.9828368 | 26.74435 | 215707.743 | 95.00 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6772844 | 18.42984 | 148646.732 | 98.24 | | ^3B3g | 2 | 0.7686902 | 20.91712 | 168707.998 | 98.61 | | ^3B3g | 3 | 0.9737795 | 26.49789 | 213719.896 | 98.47 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9124286 | 24.82845 | 200254.929 | 95.46 | | ^1Au | 2 | 0.9128050 | 24.83869 | 200337.539 | 95.83 | | ^1Au | 3 | 1.0699955 | 29.11606 | 234836.857 | 1.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8898761 | 24.21476 | 195305.219 | 98.64 | | ^3Au | 2 | 0.9136530 | 24.86176 | 200523.658 | 98.55 | | ^3Au | 3 | 1.0748040 | 29.24690 | 235892.202 | 3.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3105293824 2 ^1Ag -198.2906687743 3 ^1Ag -198.1161818496 1 ^3Ag -198.2016930423 2 ^3Ag -198.1479099727 3 ^3Ag -198.0941519464 1 ^1B3u -198.7608739952 2 ^1B3u -198.2993671892 3 ^1B3u -198.0884416093 1 ^3B3u -198.8226327302 2 ^3B3u -198.3223241001 3 ^3B3u -198.1201737871 1 ^1B2u -198.7608739952 2 ^1B2u -198.2993671892 3 ^1B2u -198.0884416093 1 ^3B2u -198.8226327302 2 ^3B2u -198.3223241001 3 ^3B2u -198.1201737871 1 ^1B1g -198.3105297321 2 ^1B1g -198.1209319523 3 ^1B1g -198.1161798694 1 ^3B1g -198.3452454952 2 ^3B1g -198.1479103449 3 ^3B1g -198.1191239961 1 ^1B1u -198.3638232935 2 ^1B1u -198.2796103835 3 ^1B1u -198.1888983779 1 ^3B1u -198.5151398502 2 ^3B1u -198.3376650913 3 ^3B1u -198.3025383677 1 ^1B2g -198.4693772413 2 ^1B2g -198.4043500479 3 ^1B2g -198.2095793208 1 ^3B2g -198.5151317718 2 ^3B2g -198.4237259185 3 ^3B2g -198.2186366200 1 ^1B3g -198.4693772413 2 ^1B3g -198.4043500479 3 ^1B3g -198.2095793208 1 ^3B3g -198.5151317718 2 ^3B3g -198.4237259185 3 ^3B3g -198.2186366200 1 ^1Au -198.2799875238 2 ^1Au -198.2796111263 3 ^1Au -198.1224206667 1 ^3Au -198.3025400617 2 ^3Au -198.2787631038 3 ^3Au -198.1176121583 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7773.509 2187.575 Date and time (Linux) : Wed Oct 9 12:22:48 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 9 minutes 34 seconds Total wall time used in DALTON: 36 minutes 28 seconds Date and time (Linux) : Wed Oct 9 12:22:48 2019 Host name : nazare090.cluster