************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 10:06:58 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.75000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.985107 0.000000 1.000000 0.000000 IC 5.985107 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 84439.43 MHz ( 2.816596 cm-1) @ Nuclear repulsion energy : 54.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.35 seconds Total CPU time used in HERMIT: 0.38 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.464415 -2.228977 -0.659057 Huckel EHT eigenvalues for symmetry : 2 -0.944098 Huckel EHT eigenvalues for symmetry : 3 -0.944098 Huckel EHT eigenvalues for symmetry : 5 -26.438796 -1.277077 -0.302077 Huckel EHT eigenvalues for symmetry : 6 -0.515902 Huckel EHT eigenvalues for symmetry : 7 -0.515902 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:06:58 2019 Host name : nazare078.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -196.720531706 5.72D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.967250 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.561779648 1.44D+00 -8.41D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959394 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -197.627700515 4.34D-01 -6.59D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.973313 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -197.634077445 6.96D-02 -6.38D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969283 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -197.634386823 9.09D-03 -3.09D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969815 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -197.634391333 1.08D-03 -4.51D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969744 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -197.634391405 2.07D-04 -7.18D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969751 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -197.634391407 9.71D-06 -1.89D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969749 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -197.634391407 4.62D-07 -4.63D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.634391406857 4.62D-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 -26.38613818 -2.61217911 -1.04217754 0.69680175 0.79872395 1.81555050 2.65232528 3.40127986 4.92669951 6.60330885 7.89786382 8.66371979 9.34512420 12.51011817 14.41988028 22.06918278 2 B3u -1.21261244 0.72544282 2.32874234 3.70184010 6.78341482 7.01144218 8.75687762 9.77147028 3 B2u -1.21261244 0.72544282 2.32874234 3.70184010 6.78341482 7.01144218 8.75687762 9.77147028 4 B1g 1.81555050 6.60330885 8.66371979 5 B1u -26.37932493 -1.25438462 0.59123262 1.37715901 1.74257327 2.66450868 3.41334251 3.98877437 7.98016314 8.76054711 8.90259228 9.35889791 10.74777803 17.11157301 22.58864731 45.26808811 6 B2g -0.37212726 0.98833967 3.31175459 4.74478918 7.76420198 8.32835195 9.76973835 12.27905411 7 B3g -0.37212726 0.98833967 3.31175459 4.74478918 7.76420198 8.32835195 9.76973835 12.27905411 8 Au 2.66450868 8.90259228 9.35889791 E(LUMO) : 0.59123262 au (symmetry 5) - E(HOMO) : -0.37212726 au (symmetry 6) ------------------------------------------ gap : 0.96335987 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.156 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.634391406857 @ Nuclear repulsion: 54.000000000000 @ Electronic energy: -251.634391406857 @ Final gradient norm: 0.000000461868 Date and time (Linux) : Wed Oct 9 10:06:58 2019 Host name : nazare078.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 0.7029 -0.0338 0.0167 0.0445 -0.0325 -0.0000 -0.1973 2 F :s -0.0105 0.5771 0.3137 -0.1556 -0.0869 -0.0000 -1.0239 3 F :s 0.0063 -0.0067 -0.0170 -0.4973 -0.0263 0.0000 0.6421 4 F :s 0.0006 -0.1326 0.1798 1.8890 -0.2234 -0.0000 -0.8723 5 F :pz -0.0092 -0.4238 0.6966 -0.1534 0.1236 -0.0000 0.4720 6 F :pz 0.0059 0.0944 -0.0662 -0.1287 0.6103 0.0000 -1.1599 7 F :pz 0.0033 0.1251 -0.1169 -0.0847 -1.3827 0.0000 0.8102 8 F :dxx 0.0007 -0.0045 0.0040 -0.0471 0.0101 -0.0012 0.0783 9 F :dyy 0.0007 -0.0045 0.0040 -0.0471 0.0101 0.0012 0.0783 10 F :dzz 0.0012 0.0172 -0.0164 -0.0582 -0.0271 0.0000 0.0826 11 F :dxx 0.0018 -0.0105 -0.0003 -0.3579 -0.0272 -0.2992 0.6815 12 F :dyy 0.0018 -0.0105 -0.0003 -0.3579 -0.0272 0.2992 0.6815 13 F :dzz 0.0007 0.0103 -0.0232 -0.3895 0.0194 0.0000 0.0333 14 F :fxxz -0.0002 -0.0000 -0.0020 0.0021 -0.0446 0.0053 0.0567 15 F :fyyz -0.0002 -0.0000 -0.0020 0.0021 -0.0446 -0.0053 0.0567 16 F :fzzz 0.0001 -0.0069 0.0040 0.0107 -0.0480 0.0000 0.0940 Orbital 8 9 10 11 12 13 1 F :s 0.6062 -0.3953 0.0000 0.3815 0.0000 0.4350 2 F :s 2.6747 -1.5573 0.0000 1.3994 0.0000 1.3508 3 F :s -0.6405 -0.1219 -0.0000 -0.5963 -0.0000 -0.8475 4 F :s 0.2565 0.8407 -0.0000 -0.0889 -0.0000 0.0897 5 F :pz 1.0768 1.8228 -0.0000 -0.1822 -0.0000 -0.1824 6 F :pz -1.8747 -3.2441 0.0000 1.5821 0.0000 -3.2884 7 F :pz 0.1808 -0.5102 0.0000 -0.4876 -0.0000 0.3755 8 F :dxx -0.1012 0.0275 0.0785 0.1042 0.3997 -0.0458 9 F :dyy -0.1012 0.0275 -0.0785 0.1042 -0.3997 -0.0458 10 F :dzz -0.0802 0.0300 -0.0000 -0.5386 -0.0000 -0.2295 11 F :dxx -0.4675 -0.1718 -0.0955 -0.3786 -0.1647 -0.3551 12 F :dyy -0.4675 -0.1718 0.0955 -0.3786 0.1647 -0.3551 13 F :dzz -0.8240 0.6168 0.0000 0.0837 -0.0000 0.0497 14 F :fxxz 0.1212 0.1730 -0.2974 -0.2325 0.0729 0.5529 15 F :fyyz 0.1212 0.1730 0.2974 -0.2325 -0.0729 0.5529 16 F :fzzz 0.1502 0.3089 0.0000 -0.2330 0.0000 0.5386 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6987 -0.1478 0.0823 -2.3818 0.0000 -0.5824 0.0334 2 F :px -0.0244 -0.7832 0.4511 3.8776 0.0000 0.2282 3.1161 3 F :px -0.1154 0.8015 -0.1660 0.2428 -0.0000 0.2092 -0.3895 4 F :dxz -0.0229 0.0180 0.0164 0.0280 0.0000 -0.4771 -0.1603 5 F :dxz -0.0311 0.0314 0.6519 0.0270 -0.0000 0.3019 0.0725 6 F :fxxx -0.0008 0.0577 -0.0230 -0.2837 -0.1366 -0.0302 -0.5530 7 F :fxyy -0.0008 0.0577 -0.0230 -0.2837 0.4099 -0.0302 -0.5530 8 F :fxzz 0.0084 0.0517 -0.0179 -0.3147 -0.0000 0.2827 -0.4504 Orbital 8 1 F :px 0.3737 2 F :px -0.4934 3 F :px -0.1150 4 F :dxz -0.6870 5 F :dxz 0.4106 6 F :fxxx 0.1675 7 F :fxyy 0.1675 8 F :fxzz -0.3044 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6987 -0.1478 0.0823 -2.3818 0.0000 -0.5824 0.0334 2 F :py -0.0244 -0.7832 0.4511 3.8776 -0.0000 0.2282 3.1161 3 F :py -0.1154 0.8015 -0.1660 0.2428 -0.0000 0.2092 -0.3895 4 F :dyz -0.0229 0.0180 0.0164 0.0280 0.0000 -0.4771 -0.1603 5 F :dyz -0.0311 0.0314 0.6519 0.0270 -0.0000 0.3019 0.0725 6 F :fxxy -0.0008 0.0577 -0.0230 -0.2837 0.4099 -0.0302 -0.5530 7 F :fyyy -0.0008 0.0577 -0.0230 -0.2837 -0.1366 -0.0302 -0.5530 8 F :fyzz 0.0084 0.0517 -0.0179 -0.3147 -0.0000 0.2827 -0.4504 Orbital 8 1 F :py 0.3737 2 F :py -0.4934 3 F :py -0.1150 4 F :dyz -0.6870 5 F :dyz 0.4106 6 F :fxxy 0.1675 7 F :fyyy 0.1675 8 F :fyzz -0.3044 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0024 -0.1570 0.7994 2 F :dxy 0.5983 0.1911 -0.3295 3 F :fxyz -0.0106 0.5948 0.1459 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7031 0.0028 -0.0553 -0.0006 0.0509 0.0000 -0.0569 2 F :s -0.0116 0.6524 -0.4578 -0.1118 -0.3145 0.0000 0.0405 3 F :s 0.0044 -0.0028 0.0950 -0.8413 -0.3989 0.0000 -1.3999 4 F :s -0.0008 0.1498 -6.4089 13.1370 8.5729 -0.0000 5.8233 5 F :pz -0.0086 0.3159 -0.0049 -0.2908 0.6447 -0.0000 1.3145 6 F :pz 0.0103 -0.0248 0.2182 -1.0378 -0.5354 0.0000 0.1377 7 F :pz 0.0035 -0.0713 3.1642 -3.7045 -3.1140 0.0000 -1.3862 8 F :dxx 0.0005 0.0025 0.0062 -0.0711 -0.0484 0.0039 -0.1255 9 F :dyy 0.0005 0.0025 0.0062 -0.0711 -0.0484 -0.0039 -0.1255 10 F :dzz 0.0014 -0.0041 0.0088 -0.0518 0.0041 -0.0000 -0.0838 11 F :dxx 0.0012 0.0061 0.1236 -0.6615 -0.4634 -0.4549 -0.8872 12 F :dyy 0.0012 0.0061 0.1236 -0.6615 -0.4634 0.4549 -0.8872 13 F :dzz 0.0004 -0.0118 -0.0740 -0.4957 0.1489 0.0000 -1.5639 14 F :fxxz -0.0002 0.0001 0.0074 0.0484 0.0062 0.0065 0.0903 15 F :fyyz -0.0002 0.0001 0.0074 0.0484 0.0062 -0.0065 0.0903 16 F :fzzz -0.0006 0.0022 0.0224 0.0138 -0.0398 -0.0000 0.0797 Orbital 8 9 10 11 12 1 F :s 0.4292 0.1304 -0.0369 0.0000 -0.0000 2 F :s 2.2109 0.7888 -0.0889 0.0000 -0.0000 3 F :s -1.0500 1.7710 -0.0858 0.0000 0.0000 4 F :s 9.1674 -1.9656 1.8015 -0.0000 0.0000 5 F :pz -0.9937 1.0515 -1.4870 -0.0000 0.0000 6 F :pz 0.4972 -3.0324 2.1029 0.0000 -0.0000 7 F :pz -2.4557 -0.3989 -0.0699 0.0000 -0.0000 8 F :dxx -0.1002 0.2058 0.0792 0.4049 -0.0992 9 F :dyy -0.1002 0.2058 0.0792 -0.4049 0.0992 10 F :dzz -0.1132 0.1091 0.0024 -0.0000 -0.0000 11 F :dxx -1.1880 0.5765 -0.3516 -0.3020 -0.1316 12 F :dyy -1.1880 0.5765 -0.3516 0.3020 0.1316 13 F :dzz -0.4684 1.7840 -0.1201 0.0000 0.0000 14 F :fxxz -0.0696 -0.1813 0.1966 0.1194 0.4804 15 F :fyyz -0.0696 -0.1813 0.1966 -0.1194 -0.4804 16 F :fzzz -0.0595 -0.2828 -0.3664 -0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7765 0.2766 -0.9325 -2.6096 -0.0000 -0.2659 -0.9008 2 F :px 0.0254 0.7714 0.4455 5.3908 0.0000 -0.2531 5.8288 3 F :px 0.2145 -1.8362 -0.7386 0.3267 0.0000 0.7635 -0.1522 4 F :dxz 0.0059 -0.0088 -0.0057 0.0184 -0.0000 0.4405 0.2471 5 F :dxz 0.0010 0.1322 1.6119 -1.2498 -0.0000 -1.4216 -1.4303 6 F :fxxx 0.0013 -0.0510 -0.0666 -0.3103 -0.1535 0.1534 -0.7020 7 F :fxyy 0.0013 -0.0510 -0.0666 -0.3103 0.4605 0.1534 -0.7020 8 F :fxzz 0.0011 -0.0737 -0.1808 -0.3134 0.0000 0.7175 -0.2387 Orbital 8 1 F :px -0.2929 2 F :px 1.2754 3 F :px 0.3027 4 F :dxz -0.8186 5 F :dxz -1.1890 6 F :fxxx -0.1038 7 F :fxyy -0.1038 8 F :fxzz 0.8499 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7765 0.2766 -0.9325 -2.6096 -0.0000 -0.2659 -0.9008 2 F :py 0.0254 0.7714 0.4455 5.3908 0.0000 -0.2531 5.8288 3 F :py 0.2145 -1.8362 -0.7386 0.3267 0.0000 0.7635 -0.1522 4 F :dyz 0.0059 -0.0088 -0.0057 0.0184 -0.0000 0.4405 0.2471 5 F :dyz 0.0010 0.1322 1.6119 -1.2498 -0.0000 -1.4216 -1.4303 6 F :fxxy 0.0013 -0.0510 -0.0666 -0.3103 0.4605 0.1534 -0.7020 7 F :fyyy 0.0013 -0.0510 -0.0666 -0.3103 -0.1535 0.1534 -0.7020 8 F :fyzz 0.0011 -0.0737 -0.1808 -0.3134 -0.0000 0.7175 -0.2387 Orbital 8 1 F :py -0.2929 2 F :py 1.2754 3 F :py 0.3027 4 F :dyz -0.8186 5 F :dyz -1.1890 6 F :fxxy -0.1038 7 F :fyyy -0.1038 8 F :fyzz 0.8499 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0078 -0.8099 0.1984 2 F :dxy 0.9098 0.6039 0.2632 3 F :fxyz -0.0130 -0.2389 -0.9607 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:06:58 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -198.1459533391173125 Iter. 1: Coupled cluster CC2 energy : -198.1459203778321125 Iter. 2: Coupled cluster CC2 energy : -198.1476292572162095 Iter. 3: Coupled cluster CC2 energy : -198.1477743820181274 Iter. 4: Coupled cluster CC2 energy : -198.1477480854851478 Iter. 5: Coupled cluster CC2 energy : -198.1477466092451891 Iter. 6: Coupled cluster CC2 energy : -198.1477469070015331 Iter. 7: Coupled cluster CC2 energy : -198.1477469411960044 Iter. 8: Coupled cluster CC2 energy : -198.1477469349456442 CC2 energy converged to within 0.10D-07 is -198.147746934946 Final 2-norm of the CC vector function: 4.43481631D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6343914069 Total MP2 energy: -198.1459533391 Total CC2 energy: -198.1477469349 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9255528614 25.1855745188 2 1.0358961403 28.1881678759 3 1.2841071178 34.9423321493 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.222194073521848 @@ 1 2 -197.111850794623592 @@ 1 3 -196.863639817140410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0587 % Double Excitation Contribution : 1.9413 % ||T1||/||T2|| : 7.1071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.698349 | | 7 7 | 1 1 | 89 | | 0.698349 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.042386 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.042386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3468 % Double Excitation Contribution : 2.6532 % ||T1||/||T2|| : 6.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.669979 | | 7 7 | 1 1 | 89 | | 0.669979 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.044170 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.072011 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.044170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0096 % Double Excitation Contribution : 2.9904 % ||T1||/||T2|| : 5.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.949625 | | 1 1 | 2 3 | 28 | | 0.220888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.037412 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | 0.051126 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | 0.051126 | | 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.037761 | | 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.037761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196987 Printed all double excitations greater than 0.034586 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8622736066 23.4636584035 2 0.8976493983 24.4262826631 3 1.2049180468 32.7874879126 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.285473328339464 @@ 1 2 -197.250097536640226 @@ 1 3 -196.942828888160363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4100 % Double Excitation Contribution (+/-): 0.2856 % / 0.3044 % ||T1||/||T2|| : 12.9806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.688875 | | 7 7 | 1 1 | 89 | | 0.688875 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.028894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2924 % Double Excitation Contribution (+/-): 0.2099 % / 0.4976 % ||T1||/||T2|| : 11.8461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.700285 | | 7 7 | 1 1 | 89 | | -0.700285 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.033924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0867 % Double Excitation Contribution (+/-): 0.2986 % / 0.6147 % ||T1||/||T2|| : 10.4162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.927532 | | 5 5 | 1 2 | 68 | | 0.261470 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.024194 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.024194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019113 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5694669511 15.4959840006 2 1.2482935177 33.9677945159 3 1.2952059783 35.2443475065 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.578279983870999 @@ 2 2 -196.899453417282871 @@ 2 3 -196.852540956648227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9060 % Double Excitation Contribution : 3.0940 % ||T1||/||T2|| : 5.5965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.981589 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.047235 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.076524 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.039511 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.066233 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.039841 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.035800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7891 % Double Excitation Contribution : 2.2109 % ||T1||/||T2|| : 6.6506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.909620 | | 5 6 | 3 1 | 54 | | -0.312145 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.051573 | | 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.036625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0635 % Double Excitation Contribution : 2.9365 % ||T1||/||T2|| : 5.7492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.965635 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.051019 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.051838 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.048216 | | 8 1 3 5 | 3 9 1 1 | 38 65 | 13774 | -0.034545 | | 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.036723 | | 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.037099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034273 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5486927381 14.9306889110 2 1.1935493578 32.4781301497 3 1.2787371138 34.7962069080 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.599054196797994 @@ 2 2 -196.954197577105759 @@ 2 3 -196.869009821113110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9660 % Double Excitation Contribution (+/-): 0.3332 % / 0.7008 % ||T1||/||T2|| : 9.7834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.988731 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.036331 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.029854 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.032665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3688 % Double Excitation Contribution (+/-): 0.1978 % / 0.4333 % ||T1||/||T2|| : 12.5474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.265299 | | 2 1 | 1 3 | 15 | | 0.239210 | | 5 6 | 2 1 | 53 | | 0.860858 | | 5 6 | 3 1 | 54 | | -0.339150 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.016795 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.016228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0624 % Double Excitation Contribution (+/-): 0.2822 % / 0.6554 % ||T1||/||T2|| : 10.2788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.930178 | | 5 6 | 2 1 | 53 | | -0.234028 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.019685 | | 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.025129 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | 0.019825 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.022931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019366 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5694669511 15.4959840006 2 1.2482935177 33.9677945159 3 1.2952059783 35.2443475065 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.578279983870999 @@ 3 2 -196.899453417282871 @@ 3 3 -196.852540956648227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9060 % Double Excitation Contribution : 3.0940 % ||T1||/||T2|| : 5.5965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.981589 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.035800 | | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.039841 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.047235 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.066233 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.076524 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.039511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7891 % Double Excitation Contribution : 2.2109 % ||T1||/||T2|| : 6.6506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.909620 | | 5 7 | 3 1 | 57 | | -0.312145 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.036625 | | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.051573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0635 % Double Excitation Contribution : 2.9365 % ||T1||/||T2|| : 5.7492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.965635 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.048216 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.051019 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.051838 | | 5 1 3 5 | 14 9 1 1 | 38 65 | 13774 | -0.034545 | | 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.037099 | | 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.036723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034273 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5486927381 14.9306889110 2 1.1935493578 32.4781301497 3 1.2787371138 34.7962069080 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.599054196797994 @@ 3 2 -196.954197577105759 @@ 3 3 -196.869009821113110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9660 % Double Excitation Contribution (+/-): 0.3332 % / 0.7008 % ||T1||/||T2|| : 9.7834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.988731 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.032665 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.036331 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.029854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3688 % Double Excitation Contribution (+/-): 0.1978 % / 0.4333 % ||T1||/||T2|| : 12.5474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.265299 | | 3 1 | 1 3 | 15 | | 0.239210 | | 5 7 | 2 1 | 56 | | 0.860858 | | 5 7 | 3 1 | 57 | | -0.339150 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.016228 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.016795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0624 % Double Excitation Contribution (+/-): 0.2822 % / 0.6554 % ||T1||/||T2|| : 10.2788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.930178 | | 5 7 | 2 1 | 56 | | -0.234028 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.019825 | | 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.022931 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (+) 1419 | 0.019685 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.025129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019366 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9206821775 25.0530364673 2 0.9255528215 25.1855734338 3 1.4203819369 38.6505586090 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.227064757441639 @@ 4 2 -197.222194113396512 @@ 4 3 -196.727364998076553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7872 % Double Excitation Contribution : 2.2128 % ||T1||/||T2|| : 6.6477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.696712 | | 7 6 | 1 1 | 30 | | -0.696712 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.038180 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038180 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.038180 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.038180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6193 % Double Excitation Contribution : 2.3807 % ||T1||/||T2|| : 6.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.696783 | | 7 6 | 1 1 | 30 | | 0.696783 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040071 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.044511 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.040071 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.044511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7088 % Double Excitation Contribution : 4.2912 % ||T1||/||T2|| : 4.7226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.690290 | | 3 2 | 1 1 | 10 | | 0.690290 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | 0.045768 | | 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | 0.045768 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.044777 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.044777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041431 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8976502114 24.4263047876 2 0.9215194838 25.0758207305 3 1.4068326562 38.2818639271 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.250096723582544 @@ 4 2 -197.226227451152084 @@ 4 3 -196.740914278741087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2924 % Double Excitation Contribution (+/-): 0.2099 % / 0.4976 % ||T1||/||T2|| : 11.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.700284 | | 7 6 | 1 1 | 30 | | 0.700284 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018064 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.018064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2170 % Double Excitation Contribution (+/-): 0.2210 % / 0.5620 % ||T1||/||T2|| : 11.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.701896 | | 7 6 | 1 1 | 30 | | 0.701896 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.021475 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6131 % Double Excitation Contribution (+/-): 0.3963 % / 0.9906 % ||T1||/||T2|| : 8.4322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.698577 | | 3 2 | 1 1 | 10 | | 0.698577 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 500 | 0.005161 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 511 | -0.005856 | | 8 2 6 1 | 3 1 1 2 | 54 8 | (-) 530 | 0.005715 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.011660 | | 8 2 6 1 | 3 1 1 3 | 54 15 | (+) 1006 | -0.011645 | | 5 2 7 1 | 2 1 1 3 | 56 15 | (+) 1008 | -0.004937 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1436 | 0.005856 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1776 | 0.005161 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1656 | -0.005593 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1790 | -0.007358 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1790 | -0.005593 | | 8 1 6 2 | 2 4 1 1 | 53 25 | (-) 1685 | 0.004977 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.011660 | | 3 5 1 6 | 1 6 2 1 | 8 57 | (-) 3816 | -0.005715 | | 3 5 1 6 | 1 6 3 1 | 15 57 | (+) 3823 | -0.011645 | | 3 5 1 6 | 1 8 3 1 | 15 59 | (+) 3959 | -0.004937 | | 4 5 2 6 | 1 5 1 1 | 22 56 | (-) 3762 | -0.004977 | | 4 1 1 1 | 1 9 1 2 | 1 22 | (+) 5528 | -0.006438 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005811 | | 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.012393 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.019128 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (-) 6226 | -0.020866 | | 3 1 2 1 | 3 12 1 3 | 12 38 | (+) 6227 | -0.005259 | | 2 1 3 1 | 6 8 1 2 | 22 21 | (+) 5506 | -0.005317 | | 2 1 3 1 | 6 8 1 2 | 22 21 | (-) 5506 | 0.008809 | | 2 1 3 1 | 7 8 1 2 | 23 21 | (+) 5507 | 0.007905 | | 2 1 3 1 | 7 8 1 2 | 23 21 | (-) 5507 | -0.009249 | | 2 1 3 1 | 4 9 1 2 | 20 22 | (+) 5547 | -0.006481 | | 2 1 3 1 | 4 9 1 2 | 20 22 | (-) 5547 | 0.009232 | | 2 1 3 1 | 5 9 1 2 | 21 22 | (-) 5548 | 0.004930 | | 2 1 3 1 | 6 9 1 2 | 22 22 | (-) 5549 | 0.005137 | | 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.013070 | | 2 1 3 1 | 2 12 1 3 | 18 38 | (+) 6233 | 0.006426 | | 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | -0.023121 | | 2 1 3 1 | 3 12 1 3 | 19 38 | (-) 6234 | 0.005656 | | 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.013070 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (+) 5561 | 0.006426 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | -0.023121 | | 7 1 6 1 | 6 9 1 2 | 35 22 | (-) 5562 | 0.005656 | | 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.012393 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.019128 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (-) 5568 | -0.020866 | | 6 1 7 1 | 6 9 1 2 | 42 22 | (+) 5569 | -0.005259 | | 6 1 7 1 | 6 10 1 3 | 42 36 | (+) 6171 | -0.005317 | | 6 1 7 1 | 6 10 1 3 | 42 36 | (-) 6171 | 0.008809 | | 6 1 7 1 | 7 10 1 3 | 43 36 | (+) 6172 | 0.007905 | | 6 1 7 1 | 7 10 1 3 | 43 36 | (-) 6172 | -0.009249 | | 6 1 7 1 | 4 11 1 3 | 40 37 | (+) 6212 | -0.006481 | | 6 1 7 1 | 4 11 1 3 | 40 37 | (-) 6212 | 0.009232 | | 6 1 7 1 | 5 11 1 3 | 41 37 | (-) 6213 | 0.004930 | | 6 1 7 1 | 6 11 1 3 | 42 37 | (-) 6214 | 0.005137 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005811 | | 7 2 6 2 | 1 2 1 1 | 30 41 | (+) 6374 | 0.006438 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.005175 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.012460 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012460 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.005175 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.005210 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005726 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005726 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.005210 | | 8 1 1 5 | 1 10 2 1 | 4 66 | (-) 16132 | 0.004753 | | 8 1 1 5 | 3 10 2 1 | 6 66 | (-) 16134 | 0.010451 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.010868 | | 8 1 1 5 | 1 13 2 2 | 4 82 | (-) 16820 | -0.010568 | | 8 1 1 5 | 3 13 2 2 | 6 82 | (-) 16822 | -0.005667 | | 7 1 2 5 | 7 11 1 1 | 16 67 | (+) 16187 | -0.012008 | | 7 1 2 5 | 7 11 1 1 | 16 67 | (-) 16187 | 0.014571 | | 7 1 2 5 | 7 13 1 2 | 16 82 | (-) 16832 | -0.012685 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.010868 | | 6 1 3 5 | 4 10 1 1 | 20 66 | (-) 16148 | -0.010568 | | 6 1 3 5 | 6 10 1 1 | 22 66 | (-) 16150 | -0.005667 | | 6 1 3 5 | 7 13 1 2 | 23 82 | (-) 16839 | -0.015803 | | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.018418 | | 3 1 6 5 | 3 10 1 1 | 32 66 | (-) 16160 | -0.015803 | | 3 1 6 5 | 1 11 1 1 | 30 67 | (-) 16201 | -0.014971 | | 3 1 6 5 | 2 11 1 1 | 31 67 | (-) 16202 | 0.006059 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.014248 | | 3 1 6 5 | 2 12 1 2 | 31 81 | (-) 16804 | 0.004753 | | 3 1 6 5 | 4 12 1 2 | 33 81 | (-) 16806 | 0.010451 | | 2 1 7 5 | 3 10 1 1 | 39 66 | (-) 16167 | -0.012685 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (+) 16208 | 0.011800 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.012936 | | 2 1 7 5 | 2 11 1 1 | 38 67 | (+) 16209 | -0.004890 | | 2 1 7 5 | 2 11 1 1 | 38 67 | (-) 16209 | 0.005437 | | 2 1 7 5 | 7 13 1 2 | 43 82 | (+) 16859 | -0.012008 | | 2 1 7 5 | 7 13 1 2 | 43 82 | (-) 16859 | 0.014571 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.014248 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | -0.012936 | | 7 2 2 6 | 6 1 1 1 | 15 83 | (-) 16874 | 0.005437 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.018418 | | 6 2 3 6 | 5 1 1 1 | 21 83 | (-) 16880 | -0.014971 | | 6 2 3 6 | 6 1 1 1 | 22 83 | (-) 16881 | 0.006059 | | 6 2 3 6 | 7 3 1 1 | 23 85 | (+) 16968 | -0.011800 | | 3 2 6 6 | 4 5 1 1 | 33 87 | (+) 17064 | 0.004890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.004711 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6472315637 17.6120667532 2 0.6850368918 18.6408020597 3 1.1935384754 32.4778340240 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.500515371227323 @@ 5 2 -197.462710043186178 @@ 5 3 -196.954208459526711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6170 % Double Excitation Contribution : 2.3830 % ||T1||/||T2|| : 6.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.697789 | | 3 7 | 1 1 | 90 | | 0.697789 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.034702 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.039568 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044929 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.039568 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.034702 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.044929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3607 % Double Excitation Contribution : 2.6393 % ||T1||/||T2|| : 6.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.696105 | | 3 7 | 1 1 | 90 | | 0.696105 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035390 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040444 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.045723 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.040444 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.035390 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.045723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4785 % Double Excitation Contribution : 3.5215 % ||T1||/||T2|| : 5.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.967380 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.043972 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.064142 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.064142 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.043129 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.050674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196447 Printed all double excitations greater than 0.037531 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6024830400 16.3943974818 2 0.6306959270 17.1621091884 3 1.1579695548 31.5099544579 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.545263894930628 @@ 5 2 -197.517051007977358 @@ 5 3 -196.989777380188684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3048 % Double Excitation Contribution (+/-): 0.2413 % / 0.4538 % ||T1||/||T2|| : 11.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.699619 | | 3 7 | 1 1 | 90 | | 0.699619 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.016718 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019841 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.016718 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.019841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2253 % Double Excitation Contribution (+/-): 0.2356 % / 0.5391 % ||T1||/||T2|| : 11.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702853 | | 3 7 | 1 1 | 90 | | -0.702853 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020406 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9041 % Double Excitation Contribution (+/-): 0.3913 % / 0.7045 % ||T1||/||T2|| : 9.5001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.957428 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.027717 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.030857 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.027717 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.030857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020937 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5977920192 16.2667483131 2 0.7373701717 20.0648630475 3 1.3483641180 36.6908540688 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.549954915709577 @@ 6 2 -197.410376763231000 @@ 6 3 -196.799382816982586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5186 % Double Excitation Contribution : 2.4814 % ||T1||/||T2|| : 6.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.975845 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.036312 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.032210 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.059586 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.048657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.031505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1630 % Double Excitation Contribution : 2.8370 % ||T1||/||T2|| : 5.8523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.972975 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.033978 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.070968 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.036452 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.059335 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.036879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8425 % Double Excitation Contribution : 5.1575 % ||T1||/||T2|| : 4.2882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.967246 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 14 10 2 1 | 28 31 | 2908 | 0.047675 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.049305 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.062165 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.047663 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | 0.081724 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | 0.071894 | | 1 1 6 1 | 11 4 1 3 | 63 30 | 8563 | -0.046614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045420 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5779417114 15.7265939603 2 0.7274585547 19.7951542285 3 1.3365188411 36.3685276884 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.569805223528533 @@ 6 2 -197.420288380257176 @@ 6 3 -196.811228093870341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1904 % Double Excitation Contribution (+/-): 0.2593 % / 0.5503 % ||T1||/||T2|| : 11.0691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.989737 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.027269 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.021002 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.024359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0815 % Double Excitation Contribution (+/-): 0.2814 % / 0.6370 % ||T1||/||T2|| : 10.3865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.988884 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.032650 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.026177 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.029852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2118 % Double Excitation Contribution (+/-): 0.5654 % / 1.2228 % ||T1||/||T2|| : 7.4110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.973001 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.028753 | | 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | -0.040083 | | 2 1 5 1 | 6 5 1 3 | 44 31 | (+) 8612 | 0.032821 | | 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | -0.035632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026745 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5977920192 16.2667483131 2 0.7373701717 20.0648630475 3 1.3483641180 36.6908540688 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.549954915709577 @@ 7 2 -197.410376763231000 @@ 7 3 -196.799382816982614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5186 % Double Excitation Contribution : 2.4814 % ||T1||/||T2|| : 6.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.975845 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.048657 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.059586 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.032210 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.036312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.031505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1630 % Double Excitation Contribution : 2.8370 % ||T1||/||T2|| : 5.8523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.972975 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.033978 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.059335 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.070968 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.036452 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.036879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8425 % Double Excitation Contribution : 5.1575 % ||T1||/||T2|| : 4.2882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.967246 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 12 2 1 | 27 36 | 3387 | 0.047675 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.049305 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.062165 | | 7 1 1 1 | 1 9 3 3 | 15 35 | 11779 | -0.046614 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.047663 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | 0.071894 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | 0.081724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045420 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5779417114 15.7265939603 2 0.7274585547 19.7951542285 3 1.3365188411 36.3685276884 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.569805223528562 @@ 7 2 -197.420288380257205 @@ 7 3 -196.811228093870341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1904 % Double Excitation Contribution (+/-): 0.2593 % / 0.5503 % ||T1||/||T2|| : 11.0691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.989737 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.021002 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.024359 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.027269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0815 % Double Excitation Contribution (+/-): 0.2814 % / 0.6370 % ||T1||/||T2|| : 10.3865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.988884 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.026177 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.029852 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.032650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2118 % Double Excitation Contribution (+/-): 0.5654 % / 1.2228 % ||T1||/||T2|| : 7.4110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.973001 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.028753 | | 3 1 5 1 | 5 9 2 3 | 50 35 | (+) 11814 | 0.032821 | | 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | -0.035632 | | 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | -0.040083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026745 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6472315394 17.6120660904 2 0.6509725308 17.7138636463 3 1.6991773722 46.2369683148 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.500515395583449 @@ 8 2 -197.496774404124864 @@ 8 3 -196.448569562783860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6170 % Double Excitation Contribution : 2.3830 % ||T1||/||T2|| : 6.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.697785 | | 3 6 | 1 1 | 30 | | 0.697792 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.037881 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.041751 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.037881 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.041750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6782 % Double Excitation Contribution : 2.3218 % ||T1||/||T2|| : 6.4862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.697888 | | 3 6 | 1 1 | 30 | | 0.697892 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.036209 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.041674 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.036208 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.041673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197665 Printed all double excitations greater than 0.030475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7261 % Double Excitation Contribution : 4.2739 % ||T1||/||T2|| : 4.7326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.690906 | | 7 2 | 1 1 | 10 | | 0.690957 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.041505 | | 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.041497 | | 7 1 2 1 | 2 12 1 3 | 11 38 | 14978 | 0.043878 | | 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | 0.048923 | | 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | 0.048926 | | 2 1 7 1 | 5 9 1 2 | 41 22 | 14320 | 0.043882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041347 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6306959506 17.1621098314 2 0.6529446737 17.7675283840 3 1.6846934210 45.8428399546 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.517050984346582 @@ 8 2 -197.494802261243564 @@ 8 3 -196.463053513952502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2253 % Double Excitation Contribution (+/-): 0.2356 % / 0.5391 % ||T1||/||T2|| : 11.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702853 | | 3 6 | 1 1 | 30 | | 0.702853 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017923 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.019861 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.017923 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.019861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1718 % Double Excitation Contribution (+/-): 0.2507 % / 0.5775 % ||T1||/||T2|| : 10.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.703226 | | 3 6 | 1 1 | 30 | | 0.703226 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.019063 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.020224 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.019063 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6182 % Double Excitation Contribution (+/-): 0.3911 % / 0.9907 % ||T1||/||T2|| : 8.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.700683 | | 7 2 | 1 1 | 10 | | 0.700683 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 4 2 1 3 | 46 8 | (-) 718 | -0.010322 | | 7 4 3 1 | 7 1 1 3 | 56 7 | (-) 632 | -0.004705 | | 7 4 3 1 | 4 2 1 3 | 53 8 | (-) 725 | -0.010322 | | 1 4 5 1 | 7 1 1 3 | 63 7 | (-) 639 | -0.004705 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.011440 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.010782 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.011440 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.010782 | | 1 3 5 2 | 3 5 2 1 | 72 14 | (+) 1320 | 0.011531 | | 1 3 5 2 | 3 5 2 1 | 72 14 | (-) 1320 | 0.010360 | | 1 3 5 2 | 10 5 2 1 | 79 14 | (+) 1327 | 0.011531 | | 1 3 5 2 | 10 5 2 1 | 79 14 | (-) 1327 | 0.010360 | | 1 3 5 2 | 6 6 1 1 | 62 15 | (+) 1406 | 0.004928 | | 1 3 5 2 | 6 6 1 1 | 62 15 | (-) 1406 | 0.005606 | | 1 3 5 2 | 13 6 1 1 | 69 15 | (+) 1413 | 0.004928 | | 1 3 5 2 | 13 6 1 1 | 69 15 | (-) 1413 | 0.005606 | | 5 2 1 3 | 12 4 1 1 | 12 20 | (+) 1836 | -0.006385 | | 5 2 1 3 | 12 4 1 1 | 12 20 | (-) 1836 | 0.014001 | | 5 2 1 3 | 5 4 2 1 | 19 20 | (-) 1843 | 0.010834 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.014526 | | 5 2 1 3 | 7 7 1 1 | 7 23 | (+) 2119 | 0.005407 | | 5 2 1 3 | 11 7 2 1 | 25 23 | (-) 2137 | 0.010834 | | 5 2 1 3 | 4 7 3 1 | 32 23 | (-) 2144 | 0.014001 | | 5 7 1 6 | 7 3 2 1 | 21 32 | (+) 2997 | -0.011877 | | 5 7 1 6 | 7 3 2 1 | 21 32 | (-) 2997 | -0.014493 | | 5 7 1 6 | 14 3 2 1 | 28 32 | (+) 3004 | -0.011877 | | 5 7 1 6 | 14 3 2 1 | 28 32 | (-) 3004 | -0.014493 | | 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.020844 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.016326 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (-) 3563 | -0.016663 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.005632 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.005329 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006348 | | 5 6 1 7 | 1 3 1 1 | 1 39 | (+) 3649 | -0.004919 | | 5 6 1 7 | 1 3 1 1 | 1 39 | (-) 3649 | -0.005369 | | 5 6 1 7 | 3 5 2 1 | 17 41 | (-) 3857 | -0.016663 | | 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.020844 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.005329 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006348 | | 5 6 1 7 | 7 6 1 1 | 7 42 | (-) 3943 | -0.005369 | | 5 6 1 7 | 14 6 1 1 | 14 42 | (-) 3950 | -0.006010 | | 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | 0.014748 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.005434 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.005632 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.011644 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.012638 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.012638 | | 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.014748 | | 3 6 7 7 | 1 2 1 1 | 90 38 | (-) 3642 | -0.006010 | | 5 3 2 1 | 1 1 1 2 | 22 8 | (-) 4626 | -0.005827 | | 5 3 2 1 | 6 1 1 2 | 27 8 | (-) 4631 | -0.005245 | | 1 3 6 1 | 5 1 1 2 | 57 8 | (-) 4661 | 0.005813 | | 2 4 5 2 | 7 1 1 1 | 45 22 | (+) 5601 | 0.007102 | | 8 2 2 1 | 3 1 1 2 | 24 8 | (-) 9252 | 0.005245 | | 5 2 3 1 | 11 1 1 2 | 35 8 | (-) 9263 | -0.005827 | | 4 2 6 1 | 2 1 1 2 | 54 8 | (-) 9282 | 0.005813 | | 3 1 5 2 | 7 4 1 1 | 45 25 | (+) 10429 | 0.007102 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.014526 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (-) 14936 | 0.012656 | | 7 1 2 1 | 5 11 1 3 | 14 37 | (+) 14938 | -0.005407 | | 7 1 2 1 | 2 12 1 3 | 11 38 | (-) 14978 | -0.018880 | | 7 1 2 1 | 3 12 1 3 | 12 38 | (+) 14979 | -0.007543 | | 7 1 2 1 | 3 12 1 3 | 12 38 | (-) 14979 | 0.004999 | | 6 1 3 1 | 6 8 1 2 | 22 21 | (+) 14258 | -0.006416 | | 6 1 3 1 | 6 8 1 2 | 22 21 | (-) 14258 | 0.007204 | | 6 1 3 1 | 7 8 1 2 | 23 21 | (+) 14259 | 0.008117 | | 6 1 3 1 | 7 8 1 2 | 23 21 | (-) 14259 | -0.010684 | | 6 1 3 1 | 4 9 1 2 | 20 22 | (-) 14299 | 0.009866 | | 6 1 3 1 | 6 9 1 2 | 22 22 | (-) 14301 | 0.006041 | | 6 1 3 1 | 3 11 1 3 | 19 37 | (-) 14943 | 0.014115 | | 6 1 3 1 | 2 12 1 3 | 18 38 | (+) 14985 | 0.006385 | | 6 1 3 1 | 2 12 1 3 | 18 38 | (-) 14985 | -0.021421 | | 6 1 3 1 | 3 12 1 3 | 19 38 | (-) 14986 | 0.006084 | | 3 1 6 1 | 6 8 1 2 | 35 21 | (-) 14271 | 0.014115 | | 3 1 6 1 | 5 9 1 2 | 34 22 | (-) 14313 | -0.021421 | | 3 1 6 1 | 6 9 1 2 | 35 22 | (-) 14314 | 0.006084 | | 2 1 7 1 | 6 8 1 2 | 42 21 | (-) 14278 | 0.012656 | | 2 1 7 1 | 5 9 1 2 | 41 22 | (-) 14320 | -0.018880 | | 2 1 7 1 | 6 9 1 2 | 42 22 | (+) 14321 | -0.007543 | | 2 1 7 1 | 6 9 1 2 | 42 22 | (-) 14321 | 0.004999 | | 2 1 7 1 | 6 10 1 3 | 42 36 | (+) 14923 | -0.006416 | | 2 1 7 1 | 6 10 1 3 | 42 36 | (-) 14923 | 0.007204 | | 2 1 7 1 | 7 10 1 3 | 43 36 | (+) 14924 | 0.008117 | | 2 1 7 1 | 7 10 1 3 | 43 36 | (-) 14924 | -0.010684 | | 2 1 7 1 | 4 11 1 3 | 40 37 | (-) 14964 | 0.009866 | | 2 1 7 1 | 6 11 1 3 | 42 37 | (-) 14966 | 0.006041 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.005434 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016326 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.011644 | | 4 5 5 5 | 1 4 1 2 | 24 71 | (+) 16410 | 0.004919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.004702 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -198.1477469349456442 Iter. 1: Coupled cluster CCSD energy : -198.1474339433532919 Iter. 2: Coupled cluster CCSD energy : -198.1514941983525659 Iter. 3: Coupled cluster CCSD energy : -198.1517388343014829 Iter. 4: Coupled cluster CCSD energy : -198.1517263674616345 Iter. 5: Coupled cluster CCSD energy : -198.1517376669472696 Iter. 6: Coupled cluster CCSD energy : -198.1517376179192240 Iter. 7: Coupled cluster CCSD energy : -198.1517375121045177 Iter. 8: Coupled cluster CCSD energy : -198.1517374763202497 Iter. 9: Coupled cluster CCSD energy : -198.1517374710465447 CCSD energy converged to within 0.10D-07 is -198.151737471047 Final 2-norm of the CC vector function: 1.82595604D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6343914069 Total RSTAR energy: -198.1477469349 Total CCSD energy: -198.1517374710 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9249286405 25.1685886026 2 1.0427139245 28.3736892207 3 1.2864103719 35.0050068804 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.226808830576601 @@ 1 2 -197.109023546545188 @@ 1 3 -196.865327099184555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7921 % Double Excitation Contribution : 2.2079 % ||T1||/||T2|| : 6.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.696949 | | 7 7 | 1 1 | 89 | | 0.696949 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.047467 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.047467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3141 % Double Excitation Contribution : 2.6859 % ||T1||/||T2|| : 6.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.665865 | | 7 7 | 1 1 | 89 | | 0.665865 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.045545 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.064388 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.045545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.032777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4717 % Double Excitation Contribution : 3.5283 % ||T1||/||T2|| : 5.2290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.939920 | | 1 1 | 2 3 | 28 | | 0.241715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.039693 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | 0.047790 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | 0.047790 | | 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.039627 | | 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.039627 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.038767 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.038767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196440 Printed all double excitations greater than 0.037568 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8617205684 23.4486094679 2 0.8976885078 24.4273468876 3 1.2049811679 32.7892055253 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.290016902662387 @@ 1 2 -197.254048963210437 @@ 1 3 -196.946756303155098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4209 % Double Excitation Contribution (+/-): 0.2795 % / 0.2996 % ||T1||/||T2|| : 13.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.688103 | | 7 7 | 1 1 | 89 | | 0.688103 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.028779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2852 % Double Excitation Contribution (+/-): 0.1725 % / 0.5423 % ||T1||/||T2|| : 11.7859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.699701 | | 7 7 | 1 1 | 89 | | -0.699701 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.035681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0545 % Double Excitation Contribution (+/-): 0.2536 % / 0.6919 % ||T1||/||T2|| : 10.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.920738 | | 5 5 | 1 2 | 68 | | 0.276910 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.023827 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.023827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019447 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5761727371 15.6784577194 2 1.2476495499 33.9502712612 3 1.2946151812 35.2282710989 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.575564733989381 @@ 2 2 -196.904087921165626 @@ 2 3 -196.857122289876145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9453 % Double Excitation Contribution : 3.0547 % ||T1||/||T2|| : 5.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.981365 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.050917 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.077326 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.036947 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.060365 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.037874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2098 % Double Excitation Contribution : 2.7902 % ||T1||/||T2|| : 5.9025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.900470 | | 5 6 | 3 1 | 54 | | -0.317931 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.054430 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.047620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4040 % Double Excitation Contribution : 3.5960 % ||T1||/||T2|| : 5.1777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.960891 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.056248 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.051593 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.045710 | | 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.038363 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.046435 | | 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.038707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037926 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5548901845 15.0993300036 2 1.1920250712 32.4366522014 3 1.2779314923 34.7742848296 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.596847286587717 @@ 2 2 -196.959712399807017 @@ 2 3 -196.873805978796469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0698 % Double Excitation Contribution (+/-): 0.2514 % / 0.6788 % ||T1||/||T2|| : 10.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.988617 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.036113 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.025242 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.030590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2810 % Double Excitation Contribution (+/-): 0.1729 % / 0.5461 % ||T1||/||T2|| : 11.7512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.280522 | | 2 1 | 1 3 | 15 | | 0.233757 | | 5 6 | 2 1 | 53 | | 0.853318 | | 5 6 | 3 1 | 54 | | -0.347684 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.018646 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.016989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9908 % Double Excitation Contribution (+/-): 0.2274 % / 0.7819 % ||T1||/||T2|| : 9.9038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.928821 | | 5 6 | 2 1 | 53 | | -0.230457 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.025328 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.022527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020092 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5761727371 15.6784577194 2 1.2476495499 33.9502712612 3 1.2946151812 35.2282710989 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.575564733989410 @@ 3 2 -196.904087921165626 @@ 3 3 -196.857122289876116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9453 % Double Excitation Contribution : 3.0547 % ||T1||/||T2|| : 5.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.981365 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.037874 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.050917 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.060365 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.077326 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.036947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2098 % Double Excitation Contribution : 2.7902 % ||T1||/||T2|| : 5.9025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.900470 | | 5 7 | 3 1 | 57 | | -0.317931 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.054430 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.047620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4040 % Double Excitation Contribution : 3.5960 % ||T1||/||T2|| : 5.1777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.960891 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.045710 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.056248 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.051593 | | 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.038707 | | 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.038363 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.046435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037926 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5548901845 15.0993300036 2 1.1920250712 32.4366522014 3 1.2779314923 34.7742848296 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.596847286587717 @@ 3 2 -196.959712399807046 @@ 3 3 -196.873805978796440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0698 % Double Excitation Contribution (+/-): 0.2514 % / 0.6788 % ||T1||/||T2|| : 10.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.988617 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.030590 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.036113 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.025242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2810 % Double Excitation Contribution (+/-): 0.1729 % / 0.5461 % ||T1||/||T2|| : 11.7512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.280522 | | 3 1 | 1 3 | 15 | | 0.233757 | | 5 7 | 2 1 | 56 | | 0.853318 | | 5 7 | 3 1 | 57 | | -0.347684 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.018646 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.016989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9908 % Double Excitation Contribution (+/-): 0.2274 % / 0.7819 % ||T1||/||T2|| : 9.9038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.928821 | | 5 7 | 2 1 | 56 | | -0.230457 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.022527 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.025328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020092 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9206327945 25.0516926863 2 0.9249285094 25.1685850373 3 1.4139821905 38.4764126514 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.231104676587080 @@ 4 2 -197.226808961599914 @@ 4 3 -196.737755280559014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5195 % Double Excitation Contribution : 2.4805 % ||T1||/||T2|| : 6.2701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.695268 | | 7 6 | 1 1 | 30 | | -0.695268 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.041961 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.041961 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.041961 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.041961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2514 % Double Excitation Contribution : 2.7486 % ||T1||/||T2|| : 5.9483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.695019 | | 7 6 | 1 1 | 30 | | 0.695019 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.043938 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.050747 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043938 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.050747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7798 % Double Excitation Contribution : 12.2202 % ||T1||/||T2|| : 2.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.660545 | | 3 2 | 1 1 | 10 | | 0.660545 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.138683 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.120971 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.131160 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.131160 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.120971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187382 Printed all double excitations greater than 0.069915 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8976909290 24.4274127699 2 0.9209918873 25.0614640999 3 1.4059371015 38.2574946441 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.254046542081369 @@ 4 2 -197.230745583734603 @@ 4 3 -196.745800369539694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2853 % Double Excitation Contribution (+/-): 0.1724 % / 0.5423 % ||T1||/||T2|| : 11.7863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.699701 | | 7 6 | 1 1 | 30 | | 0.699701 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.019863 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.019863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1897 % Double Excitation Contribution (+/-): 0.1787 % / 0.6316 % ||T1||/||T2|| : 11.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.701296 | | 7 6 | 1 1 | 30 | | 0.701296 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024267 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.024267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0585 % Double Excitation Contribution (+/-): 0.2960 % / 1.6455 % ||T1||/||T2|| : 7.1067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.695894 | | 3 2 | 1 1 | 10 | | 0.695894 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.054417 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.054417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027868 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6481133474 17.6360613073 2 0.6876693321 18.7124344055 3 1.2011176575 32.6840740583 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.503624123659620 @@ 5 2 -197.464068138933555 @@ 5 3 -196.950619813594813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3598 % Double Excitation Contribution : 2.6402 % ||T1||/||T2|| : 6.0726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.696756 | | 3 7 | 1 1 | 90 | | 0.696756 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.042529 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.052943 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.042529 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.052943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1685 % Double Excitation Contribution : 2.8315 % ||T1||/||T2|| : 5.8581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.695320 | | 3 7 | 1 1 | 90 | | 0.695320 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035202 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.042094 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.051767 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.042094 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.035202 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.051767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3291 % Double Excitation Contribution : 3.6709 % ||T1||/||T2|| : 5.1226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.963705 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.042852 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.057264 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.057264 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.046331 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.048948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038319 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6028741287 16.4050395471 2 0.6319253485 17.1955634502 3 1.1626349427 31.6369061222 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.548863342315570 @@ 5 2 -197.519812122541992 @@ 5 3 -196.989102528329084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3157 % Double Excitation Contribution (+/-): 0.2102 % / 0.4741 % ||T1||/||T2|| : 12.0470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.699420 | | 3 7 | 1 1 | 90 | | 0.699420 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021101 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.021101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2337 % Double Excitation Contribution (+/-): 0.1872 % / 0.5790 % ||T1||/||T2|| : 11.3798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702746 | | 3 7 | 1 1 | 90 | | -0.702746 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.018980 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021390 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018980 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9655 % Double Excitation Contribution (+/-): 0.3039 % / 0.7307 % ||T1||/||T2|| : 9.7806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 71 | | -0.204627 | | 5 1 | 1 3 | 29 | | 0.952724 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.023891 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.028577 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.023891 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.028577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020343 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5992574663 16.3066251568 2 0.7396653341 20.1273175918 3 1.3534396868 36.8289673227 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.552480004721900 @@ 6 2 -197.412072136988542 @@ 6 3 -196.798297784238969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2766 % Double Excitation Contribution : 2.7234 % ||T1||/||T2|| : 5.9766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.973920 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.033570 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037252 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.066687 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.048058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9613 % Double Excitation Contribution : 3.0387 % ||T1||/||T2|| : 5.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.970852 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.035990 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.075689 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.036190 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.056726 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.036728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196938 Printed all double excitations greater than 0.034864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6993 % Double Excitation Contribution : 8.3007 % ||T1||/||T2|| : 3.3237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.947866 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.093821 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.164890 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | 0.080533 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | 0.063255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191520 Printed all double excitations greater than 0.057622 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5795914412 15.7714853923 2 0.7295950175 19.8532903379 3 1.3414776797 36.5034645500 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.572146029808323 @@ 6 2 -197.422142453582381 @@ 6 3 -196.810259791396447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1972 % Double Excitation Contribution (+/-): 0.2148 % / 0.5880 % ||T1||/||T2|| : 11.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.989370 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019395 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.029857 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.018599 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.024881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1076 % Double Excitation Contribution (+/-): 0.2221 % / 0.6703 % ||T1||/||T2|| : 10.5385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.988293 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.018945 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.033875 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.022510 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.029339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5801 % Double Excitation Contribution (+/-): 0.4569 % / 1.9630 % ||T1||/||T2|| : 6.3501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.969011 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.050024 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.076486 | | 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | -0.041008 | | 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | -0.032543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031112 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5992574663 16.3066251568 2 0.7396653341 20.1273175918 3 1.3534396868 36.8289673227 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.552480004721900 @@ 7 2 -197.412072136988570 @@ 7 3 -196.798297784238969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2766 % Double Excitation Contribution : 2.7234 % ||T1||/||T2|| : 5.9766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.973920 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.033570 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.048058 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.066687 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9613 % Double Excitation Contribution : 3.0387 % ||T1||/||T2|| : 5.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.970852 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.035990 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.056726 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.075689 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.036190 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.036728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196938 Printed all double excitations greater than 0.034864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6993 % Double Excitation Contribution : 8.3007 % ||T1||/||T2|| : 3.3237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.947866 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.093821 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.164890 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | 0.063255 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | 0.080533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191520 Printed all double excitations greater than 0.057622 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5795914412 15.7714853923 2 0.7295950175 19.8532903379 3 1.3414776797 36.5034645500 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.572146029808351 @@ 7 2 -197.422142453582410 @@ 7 3 -196.810259791396447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1972 % Double Excitation Contribution (+/-): 0.2148 % / 0.5880 % ||T1||/||T2|| : 11.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.989370 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.018599 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.024881 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.029857 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1076 % Double Excitation Contribution (+/-): 0.2221 % / 0.6703 % ||T1||/||T2|| : 10.5385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.988293 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.022510 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.018945 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.029339 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.033875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5801 % Double Excitation Contribution (+/-): 0.4569 % / 1.9630 % ||T1||/||T2|| : 6.3501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.969011 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.050024 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.076486 | | 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | -0.032543 | | 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | -0.041008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031112 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6481137430 17.6360720718 2 0.6520003798 17.7418328393 3 1.5131521852 41.1749654795 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.503623728073734 @@ 8 2 -197.499737091264905 @@ 8 3 -196.638585285852344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3599 % Double Excitation Contribution : 2.6401 % ||T1||/||T2|| : 6.0727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.696755 | | 3 6 | 1 1 | 30 | | 0.696757 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.038644 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.046351 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.038644 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.046351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4742 % Double Excitation Contribution : 2.5258 % ||T1||/||T2|| : 6.2122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.697045 | | 3 6 | 1 1 | 30 | | 0.697040 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.036619 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.046024 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.036619 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.046024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.031785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0232 % Double Excitation Contribution : 99.9768 % ||T1||/||T2|| : 0.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.003775 | | 2 7 | 2 1 | 38 | | -0.008756 | | 2 7 | 3 1 | 39 | | 0.003859 | | 3 6 | 1 1 | 30 | | -0.003731 | | 3 6 | 2 1 | 31 | | -0.008714 | | 3 6 | 3 1 | 32 | | 0.003843 | | 6 3 | 1 1 | 17 | | -0.003055 | | 7 2 | 1 1 | 10 | | -0.003088 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.659328 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.662603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.003048 Printed all double excitations greater than 0.199977 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6319254662 17.1955666523 2 0.6540756474 17.7983037425 3 1.5033132783 40.9072352030 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.519812004866679 @@ 8 2 -197.497661823691942 @@ 8 3 -196.648424192773518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2337 % Double Excitation Contribution (+/-): 0.1873 % / 0.5790 % ||T1||/||T2|| : 11.3799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702746 | | 3 6 | 1 1 | 30 | | 0.702746 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.018623 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021746 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.018623 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.021746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1750 % Double Excitation Contribution (+/-): 0.2020 % / 0.6230 % ||T1||/||T2|| : 10.9644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.703113 | | 3 6 | 1 1 | 30 | | 0.703113 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.019450 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021851 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.019450 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution (+/-): 0.1104 % / 99.8539 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.004998 | | 2 7 | 2 1 | 38 | | 0.005795 | | 3 6 | 1 1 | 30 | | 0.004998 | | 3 6 | 2 1 | 31 | | 0.005795 | | 6 3 | 1 1 | 17 | | -0.010680 | | 7 2 | 1 1 | 10 | | -0.010680 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.683428 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.683428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.003777 Printed all double excitations greater than 0.199964 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -198.1517374710465447 Iter. 1: Coupled cluster CC3 energy : -198.1614639854991822 Iter. 2: Coupled cluster CC3 energy : -198.1612870465025651 Iter. 3: Coupled cluster CC3 energy : -198.1613787900622015 Iter. 4: Coupled cluster CC3 energy : -198.1613979849617238 Iter. 5: Coupled cluster CC3 energy : -198.1613954517064826 Iter. 6: Coupled cluster CC3 energy : -198.1613954898047041 Iter. 7: Coupled cluster CC3 energy : -198.1613955439889878 Iter. 8: Coupled cluster CC3 energy : -198.1613955355506107 CC3 energy converged to within 0.10D-07 is -198.161395535551 Final 2-norm of the CC vector function: 1.98910254D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6343914069 Total RSTAR energy: -198.1517374710 Total CC3 energy: -198.1613955356 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.286410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9267747526 25.2188238681 2 1.0434783202 28.3944894871 3 1.2791470567 34.8073620204 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.234620782988344 @@ 1 2 -197.117917215301617 @@ 1 3 -196.882248478867780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3963 % Double Excitation Contribution : 2.6037 % ||T1||/||T2|| : 6.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.695510 | | 7 7 | 1 1 | 89 | | 0.695510 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.054257 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6316 % Double Excitation Contribution : 3.3684 % ||T1||/||T2|| : 5.3561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.664137 | | 7 7 | 1 1 | 89 | | 0.664137 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.053841 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.078579 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.053841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0426 % Double Excitation Contribution : 20.9574 % ||T1||/||T2|| : 1.9421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.856408 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.113651 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.113651 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.253530 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.253530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.177812 Printed all double excitations greater than 0.091559 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= 1.279147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926763 25.218494 2 1.043458 28.393946 3 1.279241 34.809912 Converged root to diff. -0.000094 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.882154784088982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3963 % Double Excitation Contribution : 2.6037 % ||T1||/||T2|| : 6.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.695510 | | 7 7 | 1 1 | 89 | | 0.695510 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.054257 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6316 % Double Excitation Contribution : 3.3684 % ||T1||/||T2|| : 5.3561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.664138 | | 7 7 | 1 1 | 89 | | 0.664138 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.053840 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.078578 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.053840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3462 % Double Excitation Contribution : 20.6538 % ||T1||/||T2|| : 1.9600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.858045 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.112499 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.112499 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.251370 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.251370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.178153 Printed all double excitations greater than 0.090893 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.043458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926535 25.212297 2 1.043071 28.383419 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.043071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926534 25.212282 2 1.043071 28.383394 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.118324966108759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4201 % Double Excitation Contribution : 2.5799 % ||T1||/||T2|| : 6.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.695595 | | 7 7 | 1 1 | 89 | | 0.695595 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.053802 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.053802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6773 % Double Excitation Contribution : 3.3227 % ||T1||/||T2|| : 5.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.664391 | | 7 7 | 1 1 | 89 | | 0.664391 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.053266 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.077507 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.053266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036456 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926432 25.209509 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926432 25.209505 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.234963232470903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4304 % Double Excitation Contribution : 2.5696 % ||T1||/||T2|| : 6.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.695631 | | 7 7 | 1 1 | 89 | | 0.695631 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.053609 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.053609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032060 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.204981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8650780698 23.5399717292 2 0.9001997509 24.4956812871 3 1.2064692788 32.8296990827 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.296317465742163 @@ 1 2 -197.261195784661737 @@ 1 3 -196.954926256760956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3147 % Double Excitation Contribution (+/-): 0.3451 % / 0.3402 % ||T1||/||T2|| : 12.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.687884 | | 7 7 | 1 1 | 89 | | 0.687884 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.033904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.2025 % / 0.6495 % ||T1||/||T2|| : 10.7879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.699199 | | 7 7 | 1 1 | 89 | | -0.699199 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.041647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7916 % Double Excitation Contribution (+/-): 0.3422 % / 0.8663 % ||T1||/||T2|| : 9.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.920735 | | 5 5 | 1 2 | 68 | | 0.273880 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.028543 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.028543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021986 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= 1.206469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865081 23.540058 2 0.900203 24.495768 3 1.206473 32.829806 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.954922326566646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3147 % Double Excitation Contribution (+/-): 0.3451 % / 0.3402 % ||T1||/||T2|| : 12.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.687884 | | 7 7 | 1 1 | 89 | | 0.687884 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.033904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.2025 % / 0.6495 % ||T1||/||T2|| : 10.7879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.699199 | | 7 7 | 1 1 | 89 | | -0.699199 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.041647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7916 % Double Excitation Contribution (+/-): 0.3422 % / 0.8663 % ||T1||/||T2|| : 9.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.920735 | | 5 5 | 1 2 | 68 | | 0.273880 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.028543 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.028543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021986 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.900203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864684 23.529237 2 0.899859 24.486418 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.899859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864683 23.529220 2 0.899859 24.486401 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.261536836026522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3226 % Double Excitation Contribution (+/-): 0.3396 % / 0.3378 % ||T1||/||T2|| : 12.1089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.687903 | | 7 7 | 1 1 | 89 | | 0.687903 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.033442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1582 % Double Excitation Contribution (+/-): 0.2004 % / 0.6414 % ||T1||/||T2|| : 10.8534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.699234 | | 7 7 | 1 1 | 89 | | -0.699234 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.041137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018350 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864645 23.528185 Converged root to diff. 0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.296750626252447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3234 % Double Excitation Contribution (+/-): 0.3391 % / 0.3375 % ||T1||/||T2|| : 12.1160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.687905 | | 7 7 | 1 1 | 89 | | 0.687905 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.033409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016451 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.294615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5799554520 15.7813906289 2 1.2471990410 33.9380122900 3 1.2951144027 35.2418556082 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.581440083556998 @@ 2 2 -196.914196494587173 @@ 2 3 -196.866281132832654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9954 % Double Excitation Contribution : 4.0046 % ||T1||/||T2|| : 4.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.976428 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058666 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.094245 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.043528 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.076599 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7327 % Double Excitation Contribution : 4.2673 % ||T1||/||T2|| : 4.7364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.893378 | | 5 6 | 3 1 | 54 | | -0.317525 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.060009 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.094489 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.042970 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.058637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9291 % Double Excitation Contribution : 16.0709 % ||T1||/||T2|| : 2.2853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.903643 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.144132 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.143667 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.276970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.183226 Printed all double excitations greater than 0.080177 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= 1.295114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579957 15.781437 2 1.247199 33.938014 3 1.295112 35.241782 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 -196.866283835233730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9954 % Double Excitation Contribution : 4.0046 % ||T1||/||T2|| : 4.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.976428 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058666 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.094245 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.043528 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.076599 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7326 % Double Excitation Contribution : 4.2674 % ||T1||/||T2|| : 4.7364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.893379 | | 5 6 | 3 1 | 54 | | -0.317524 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.060009 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.094491 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.042968 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.058641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9291 % Double Excitation Contribution : 16.0709 % ||T1||/||T2|| : 2.2853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.903645 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.144130 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.143668 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.276970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.183226 Printed all double excitations greater than 0.080177 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.247199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579826 15.777856 2 1.247207 33.938216 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.914189025786953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0115 % Double Excitation Contribution : 3.9885 % ||T1||/||T2|| : 4.9063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.976512 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058548 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.093952 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.043423 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.076308 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7740 % Double Excitation Contribution : 4.2260 % ||T1||/||T2|| : 4.7606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.893607 | | 5 6 | 3 1 | 54 | | -0.317514 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.059985 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.093301 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.042720 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.057514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041115 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578466 15.740861 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578463 15.740782 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.582932418086529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1897 % Double Excitation Contribution : 3.8103 % ||T1||/||T2|| : 5.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.977437 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057237 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.090680 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.042283 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.073030 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.042525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039040 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.277931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5593299429 15.2201419769 2 1.1923750890 32.4461766678 3 1.2650801267 34.4245813853 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.602065592632243 @@ 2 2 -196.969020446599274 @@ 2 3 -196.896315408802053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.3376 % / 0.8969 % ||T1||/||T2|| : 8.9445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.986947 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.044466 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.032808 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.038579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9434 % Double Excitation Contribution (+/-): 0.2240 % / 0.8326 % ||T1||/||T2|| : 9.6770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.288087 | | 2 1 | 1 3 | 15 | | 0.228334 | | 5 6 | 2 1 | 53 | | 0.849027 | | 5 6 | 3 1 | 54 | | -0.350883 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.020882 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.030481 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.036859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7988 % Double Excitation Contribution (+/-): 62.1418 % / 34.0594 % ||T1||/||T2|| : 0.1987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.113506 | | 2 1 | 1 3 | 15 | | -0.149902 | | 5 6 | 2 1 | 53 | | -0.038998 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.425888 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.776643 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.232293 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.286521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.038981 Printed all double excitations greater than 0.196164 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= 1.265080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559295 15.219193 2 1.192376 32.446205 3 1.265762 34.443146 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= 1.265762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559299 15.219288 2 1.192377 32.446225 3 1.265727 34.442192 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.895668240239530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7669 % Double Excitation Contribution (+/-): 0.3371 % / 0.8960 % ||T1||/||T2|| : 8.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.986956 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.044432 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.032773 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.038543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9457 % Double Excitation Contribution (+/-): 0.2238 % / 0.8306 % ||T1||/||T2|| : 9.6876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.287998 | | 2 1 | 1 3 | 15 | | 0.228388 | | 5 6 | 2 1 | 53 | | 0.849047 | | 5 6 | 3 1 | 54 | | -0.350905 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.020875 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.030339 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.036751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9811 % Double Excitation Contribution (+/-): 61.8419 % / 34.1770 % ||T1||/||T2|| : 0.2036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.114980 | | 2 1 | 1 3 | 15 | | -0.154867 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.426845 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.774744 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.232447 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.287018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.039905 Printed all double excitations greater than 0.195978 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.192377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559088 15.213567 2 1.192375 32.446162 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.969020983195549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7748 % Double Excitation Contribution (+/-): 0.3349 % / 0.8904 % ||T1||/||T2|| : 8.9787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.986999 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.044212 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.032558 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.038325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2218 % / 0.8165 % ||T1||/||T2|| : 9.7627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.287615 | | 2 1 | 1 3 | 15 | | 0.228670 | | 5 6 | 2 1 | 53 | | 0.849259 | | 5 6 | 3 1 | 54 | | -0.350743 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.020845 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.029420 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.035864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020380 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.559088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557744 15.176985 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557740 15.176865 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.603655976373489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8286 % Double Excitation Contribution (+/-): 0.3194 % / 0.8520 % ||T1||/||T2|| : 9.1851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.987298 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.042699 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.031098 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.036851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021647 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.294615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5799554520 15.7813906289 2 1.2471990410 33.9380122900 3 1.2951144027 35.2418556082 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.581440083556998 @@ 3 2 -196.914196494587173 @@ 3 3 -196.866281132832654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9954 % Double Excitation Contribution : 4.0046 % ||T1||/||T2|| : 4.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.976428 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043637 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058666 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.076599 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.094245 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.043528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7327 % Double Excitation Contribution : 4.2673 % ||T1||/||T2|| : 4.7364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.893378 | | 5 7 | 3 1 | 57 | | -0.317525 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.060009 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.042970 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.094489 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.058637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9291 % Double Excitation Contribution : 16.0709 % ||T1||/||T2|| : 2.2853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.903643 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.143667 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.144132 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.276970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.183226 Printed all double excitations greater than 0.080177 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= 1.295114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579957 15.781437 2 1.247199 33.938014 3 1.295112 35.241782 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 -196.866283835233730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9954 % Double Excitation Contribution : 4.0046 % ||T1||/||T2|| : 4.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.976428 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043637 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058666 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.076599 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.094245 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.043528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7326 % Double Excitation Contribution : 4.2674 % ||T1||/||T2|| : 4.7364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.893379 | | 5 7 | 3 1 | 57 | | -0.317524 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.060009 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.042968 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.094491 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.058641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9291 % Double Excitation Contribution : 16.0709 % ||T1||/||T2|| : 2.2853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.903645 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.143668 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.144130 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.276970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.183226 Printed all double excitations greater than 0.080177 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.247199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579826 15.777856 2 1.247207 33.938216 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.914189025786953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0115 % Double Excitation Contribution : 3.9885 % ||T1||/||T2|| : 4.9063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.976512 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043543 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058548 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.076308 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.093952 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.043423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7740 % Double Excitation Contribution : 4.2260 % ||T1||/||T2|| : 4.7606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.893607 | | 5 7 | 3 1 | 57 | | -0.317514 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.059985 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.042720 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.093301 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.057514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041115 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578466 15.740861 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578463 15.740782 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.582932418086557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1897 % Double Excitation Contribution : 3.8103 % ||T1||/||T2|| : 5.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.977437 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.042525 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057237 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.073030 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.090680 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.042283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039040 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.277931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5593299429 15.2201419769 2 1.1923750890 32.4461766678 3 1.2650801267 34.4245813853 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.602065592632243 @@ 3 2 -196.969020446599274 @@ 3 3 -196.896315408802081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.3376 % / 0.8969 % ||T1||/||T2|| : 8.9445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.986947 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.038579 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.044466 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.032808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9434 % Double Excitation Contribution (+/-): 0.2240 % / 0.8326 % ||T1||/||T2|| : 9.6770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.288087 | | 3 1 | 1 3 | 15 | | 0.228334 | | 5 7 | 2 1 | 56 | | 0.849027 | | 5 7 | 3 1 | 57 | | -0.350883 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.020882 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.036859 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.030481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7988 % Double Excitation Contribution (+/-): 62.1418 % / 34.0594 % ||T1||/||T2|| : 0.1987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.113506 | | 3 1 | 1 3 | 15 | | -0.149902 | | 5 7 | 2 1 | 56 | | -0.038998 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.232293 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.425888 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.776643 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.286521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.038981 Printed all double excitations greater than 0.196164 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= 1.265080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559295 15.219193 2 1.192376 32.446205 3 1.265762 34.443146 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= 1.265762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559299 15.219288 2 1.192377 32.446225 3 1.265727 34.442192 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.895668240239559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7669 % Double Excitation Contribution (+/-): 0.3371 % / 0.8960 % ||T1||/||T2|| : 8.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.986956 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.038543 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.044432 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.032773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9457 % Double Excitation Contribution (+/-): 0.2238 % / 0.8306 % ||T1||/||T2|| : 9.6876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.287998 | | 3 1 | 1 3 | 15 | | 0.228388 | | 5 7 | 2 1 | 56 | | 0.849047 | | 5 7 | 3 1 | 57 | | -0.350905 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.020875 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.036751 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.030339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9811 % Double Excitation Contribution (+/-): 61.8419 % / 34.1770 % ||T1||/||T2|| : 0.2036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.114980 | | 3 1 | 1 3 | 15 | | -0.154867 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.232447 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.426845 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.774744 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.287018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.039905 Printed all double excitations greater than 0.195978 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.192377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559088 15.213567 2 1.192375 32.446162 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.969020983195577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7748 % Double Excitation Contribution (+/-): 0.3349 % / 0.8904 % ||T1||/||T2|| : 8.9787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.986999 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.038325 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.044212 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.032558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2218 % / 0.8165 % ||T1||/||T2|| : 9.7627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.287615 | | 3 1 | 1 3 | 15 | | 0.228670 | | 5 7 | 2 1 | 56 | | 0.849259 | | 5 7 | 3 1 | 57 | | -0.350743 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.020845 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.035864 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.029420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020380 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.559088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557744 15.176985 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557740 15.176865 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.603655976373517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8286 % Double Excitation Contribution (+/-): 0.3194 % / 0.8520 % ||T1||/||T2|| : 9.1851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.987298 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.036851 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.042699 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.031098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021647 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.413982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9230135274 25.1164757245 2 0.9269207598 25.2227969267 3 1.2609623141 34.3125300033 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.238382008172294 @@ 4 2 -197.234474775763800 @@ 4 3 -196.900433221449759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0078 % Double Excitation Contribution : 2.9922 % ||T1||/||T2|| : 5.6939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693417 | | 7 6 | 1 1 | 30 | | -0.693417 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048906 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048906 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.048906 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.048906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6858 % Double Excitation Contribution : 3.3142 % ||T1||/||T2|| : 5.4012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.692968 | | 7 6 | 1 1 | 30 | | 0.692968 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.050865 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.057806 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.050865 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.057806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8194 % Double Excitation Contribution : 99.1806 % ||T1||/||T2|| : 0.0909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.063865 | | 3 2 | 1 1 | 10 | | -0.063865 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.868310 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.315341 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.315341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.018104 Printed all double excitations greater than 0.199179 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= 1.260962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922817 25.111129 2 0.926748 25.218090 3 1.269372 34.541366 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= 1.269372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922829 25.111464 2 0.926759 25.218392 3 1.268930 34.529342 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= 1.268930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922829 25.111446 2 0.926758 25.218376 3 1.268953 34.529975 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.892442256162667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0290 % Double Excitation Contribution : 2.9710 % ||T1||/||T2|| : 5.7147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693493 | | 7 6 | 1 1 | 30 | | -0.693493 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048591 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048591 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.048591 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.048591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7097 % Double Excitation Contribution : 3.2903 % ||T1||/||T2|| : 5.4215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693053 | | 7 6 | 1 1 | 30 | | 0.693053 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.050555 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.057483 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.050555 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.057483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9234 % Double Excitation Contribution : 99.0766 % ||T1||/||T2|| : 0.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.067795 | | 3 2 | 1 1 | 10 | | -0.067795 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.866676 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.316948 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.316948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.019219 Printed all double excitations greater than 0.199074 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922461 25.101440 2 0.926434 25.209559 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922461 25.101430 2 0.926434 25.209549 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.234961617998380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0692 % Double Excitation Contribution : 2.9308 % ||T1||/||T2|| : 5.7550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693636 | | 7 6 | 1 1 | 30 | | -0.693636 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.047995 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.047995 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.047995 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.047995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7554 % Double Excitation Contribution : 3.2446 % ||T1||/||T2|| : 5.4608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693217 | | 7 6 | 1 1 | 30 | | 0.693217 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049965 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.056865 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.049965 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.056865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036026 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922456 25.101302 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.238939642137467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0692 % Double Excitation Contribution : 2.9308 % ||T1||/||T2|| : 5.7550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693636 | | 7 6 | 1 1 | 30 | | -0.693636 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.047995 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.047995 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.047995 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.047995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034239 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.405937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9004696792 24.5030264104 2 0.9234830536 25.1292521831 3 1.2125606573 32.9954539245 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.260925856339952 @@ 4 2 -197.237912481944221 @@ 4 3 -196.948834878220509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1403 % Double Excitation Contribution (+/-): 0.2040 % / 0.6557 % ||T1||/||T2|| : 10.7390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.699174 | | 7 6 | 1 1 | 30 | | 0.699174 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018710 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023334 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018710 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0191 % Double Excitation Contribution (+/-): 0.2132 % / 0.7677 % ||T1||/||T2|| : 10.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.700685 | | 7 6 | 1 1 | 30 | | 0.700685 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.027932 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.027932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3026 % Double Excitation Contribution (+/-): 0.2754 % / 99.4220 % ||T1||/||T2|| : 0.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.038454 | | 3 2 | 1 1 | 10 | | -0.038454 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.879985 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.306762 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.306762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.011002 Printed all double excitations greater than 0.199697 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= 1.212561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900205 24.495822 2 0.923244 25.122758 3 1.223763 33.300274 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= 1.223763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900224 24.496332 2 0.923262 25.123227 3 1.223150 33.283598 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= 1.223150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900222 24.496296 2 0.923260 25.123191 3 1.223183 33.284509 Converged root to diff. -0.000033 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.938212294415735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1474 % Double Excitation Contribution (+/-): 0.2026 % / 0.6500 % ||T1||/||T2|| : 10.7836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.699199 | | 7 6 | 1 1 | 30 | | 0.699199 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018537 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023143 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018537 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0276 % Double Excitation Contribution (+/-): 0.2116 % / 0.7608 % ||T1||/||T2|| : 10.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.700714 | | 7 6 | 1 1 | 30 | | 0.700714 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.027735 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.027735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3372 % Double Excitation Contribution (+/-): 0.2831 % / 99.3798 % ||T1||/||T2|| : 0.0582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.040685 | | 3 2 | 1 1 | 10 | | -0.040685 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.879203 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.308458 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.308458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.011613 Printed all double excitations greater than 0.199663 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.923260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.899883 24.487054 2 0.922956 25.114905 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.899882 24.487039 2 0.922955 25.114890 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.238440280938221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1575 % Double Excitation Contribution (+/-): 0.2006 % / 0.6419 % ||T1||/||T2|| : 10.8488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.699232 | | 7 6 | 1 1 | 30 | | 0.699232 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.022874 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.022874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0399 % Double Excitation Contribution (+/-): 0.2093 % / 0.7508 % ||T1||/||T2|| : 10.1565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.700756 | | 7 6 | 1 1 | 30 | | 0.700756 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.027446 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.027446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019597 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.899882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.899861 24.486451 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.261534984344308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1582 % Double Excitation Contribution (+/-): 0.2004 % / 0.6414 % ||T1||/||T2|| : 10.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.699235 | | 7 6 | 1 1 | 30 | | 0.699235 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.022860 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.022860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018350 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.201118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6507131415 17.7068053025 2 0.6900386083 18.7769056893 3 1.2024395538 32.7200446884 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.510682394099291 @@ 5 2 -197.471356927282528 @@ 5 3 -196.958955981724642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7823 % Double Excitation Contribution : 3.2177 % ||T1||/||T2|| : 5.4843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.694667 | | 3 7 | 1 1 | 90 | | 0.694667 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.039335 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046971 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.060815 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046971 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.039335 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.060815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5085 % Double Excitation Contribution : 3.4915 % ||T1||/||T2|| : 5.2574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.692988 | | 3 7 | 1 1 | 90 | | 0.692988 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.042330 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.046897 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.060035 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046897 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.042330 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.060035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3440 % Double Excitation Contribution : 5.6560 % ||T1||/||T2|| : 4.0842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.953241 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.047577 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.071169 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.071169 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.049564 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.056003 | | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.079451 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.079451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047565 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= 1.202440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650716 17.706877 2 0.690042 18.776991 3 1.202442 32.720115 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.958953415578833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7823 % Double Excitation Contribution : 3.2177 % ||T1||/||T2|| : 5.4843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.694667 | | 3 7 | 1 1 | 90 | | 0.694667 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.039335 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046971 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.060815 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046971 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.039335 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.060815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5085 % Double Excitation Contribution : 3.4915 % ||T1||/||T2|| : 5.2574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.692988 | | 3 7 | 1 1 | 90 | | 0.692988 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.042330 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.046897 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.060035 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046897 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.042330 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.060035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3440 % Double Excitation Contribution : 5.6560 % ||T1||/||T2|| : 4.0842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.953241 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.047577 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.071169 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.071169 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.049564 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.056003 | | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.079451 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.079451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047565 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= 0.690042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650007 17.687586 2 0.689203 18.754168 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= 0.689203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650006 17.687553 2 0.689202 18.754129 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.472193938717481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8580 % Double Excitation Contribution : 3.1420 % ||T1||/||T2|| : 5.5522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.694940 | | 3 7 | 1 1 | 90 | | 0.694940 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.038233 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046419 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.059728 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046419 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.038233 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.059728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5975 % Double Excitation Contribution : 3.4025 % ||T1||/||T2|| : 5.3283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.693308 | | 3 7 | 1 1 | 90 | | 0.693308 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.041218 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.046280 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.058860 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046280 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.041218 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.058860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036892 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.650006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649965 17.686459 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.511430121864151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8628 % Double Excitation Contribution : 3.1372 % ||T1||/||T2|| : 5.5566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.694957 | | 3 7 | 1 1 | 90 | | 0.694957 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.038172 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046382 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.059666 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046382 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.038172 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.059666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035424 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.162635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6065937783 16.5062563618 2 0.6350463715 17.2804908069 3 1.1649176966 31.6990230139 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.554801757208224 @@ 5 2 -197.526349164017233 @@ 5 3 -196.996477838998658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.2578 % / 0.5818 % ||T1||/||T2|| : 10.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.698891 | | 3 7 | 1 1 | 90 | | 0.698891 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019425 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024906 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019425 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0590 % Double Excitation Contribution (+/-): 0.2296 % / 0.7114 % ||T1||/||T2|| : 10.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702108 | | 3 7 | 1 1 | 90 | | -0.702108 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.022435 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025370 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.022435 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5949 % Double Excitation Contribution (+/-): 0.4131 % / 0.9920 % ||T1||/||T2|| : 8.3766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 71 | | -0.203181 | | 5 1 | 1 3 | 29 | | 0.951252 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.029950 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.035142 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.029950 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.035142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023708 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.164918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606601 16.506443 2 0.635053 17.280676 3 1.164922 31.699140 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.996473529367933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.2578 % / 0.5818 % ||T1||/||T2|| : 10.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.698891 | | 3 7 | 1 1 | 90 | | 0.698891 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019425 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024906 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019425 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0590 % Double Excitation Contribution (+/-): 0.2296 % / 0.7114 % ||T1||/||T2|| : 10.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702108 | | 3 7 | 1 1 | 90 | | -0.702108 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.022435 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025370 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.022435 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5947 % Double Excitation Contribution (+/-): 0.4132 % / 0.9921 % ||T1||/||T2|| : 8.3760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 71 | | -0.203182 | | 5 1 | 1 3 | 29 | | 0.951249 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.029954 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.035146 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.029954 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.035146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023709 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= 0.635053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605743 16.483104 2 0.634263 17.259171 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= 0.634263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605741 16.483058 2 0.634261 17.259125 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.527134348474704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1816 % Double Excitation Contribution (+/-): 0.2511 % / 0.5672 % ||T1||/||T2|| : 11.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.698964 | | 3 7 | 1 1 | 90 | | 0.698964 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.018909 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024362 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.018909 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0827 % Double Excitation Contribution (+/-): 0.2238 % / 0.6935 % ||T1||/||T2|| : 10.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702193 | | 3 7 | 1 1 | 90 | | -0.702193 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.021919 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024801 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.021919 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019155 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605707 16.482139 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.555688067483686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1826 % Double Excitation Contribution (+/-): 0.2509 % / 0.5666 % ||T1||/||T2|| : 11.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.698968 | | 3 7 | 1 1 | 90 | | 0.698968 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.018889 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024340 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.018889 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018082 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.353440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6018930132 16.3783420354 2 0.7424071434 20.2019260194 3 1.2946670099 35.2296814301 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.559502522354592 @@ 6 2 -197.418988392145621 @@ 6 3 -196.866728525660051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6211 % Double Excitation Contribution : 3.3789 % ||T1||/||T2|| : 5.3475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.971001 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.038627 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.041680 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.079314 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.059205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1030 % Double Excitation Contribution : 3.8970 % ||T1||/||T2|| : 4.9660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.966998 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040938 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.089838 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.041543 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.069846 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8885 % Double Excitation Contribution : 90.1115 % ||T1||/||T2|| : 0.3313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | -0.073878 | | 5 2 | 1 1 | 22 | | -0.301129 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.653856 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.617695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.062892 Printed all double excitations greater than 0.189854 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.294667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601777 16.375174 2 0.742291 20.198777 3 1.298128 35.323871 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.298128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601785 16.375391 2 0.742300 20.199000 3 1.297933 35.318564 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.297933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601784 16.375379 2 0.742299 20.198987 3 1.297944 35.318853 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.863451546519599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6327 % Double Excitation Contribution : 3.3673 % ||T1||/||T2|| : 5.3570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.971051 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.038537 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.041598 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.079077 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.058979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1197 % Double Excitation Contribution : 3.8803 % ||T1||/||T2|| : 4.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.967072 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040846 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.089568 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.041448 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.069577 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6439 % Double Excitation Contribution : 88.3561 % ||T1||/||T2|| : 0.3630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | -0.076611 | | 5 2 | 1 1 | 22 | | -0.327740 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.654833 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.599540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.068246 Printed all double excitations greater than 0.187996 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= 0.742299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600931 16.352167 2 0.741441 20.175628 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= 0.741441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600930 16.352131 2 0.741439 20.175588 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.419956289362062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7249 % Double Excitation Contribution : 3.2751 % ||T1||/||T2|| : 5.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.971445 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.037838 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.040992 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.077141 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.057163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.036195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2494 % Double Excitation Contribution : 3.7506 % ||T1||/||T2|| : 5.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.967643 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040149 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.087417 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.040725 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.067471 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038733 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600767 16.347711 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600767 16.347704 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.560628438878922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7440 % Double Excitation Contribution : 3.2560 % ||T1||/||T2|| : 5.4509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.971535 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.037689 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.040861 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.076744 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.056794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036089 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.341478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5827965113 15.8586997856 2 0.7331376203 19.9496894641 3 1.2759853643 34.7213279953 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.578599024237491 @@ 6 2 -197.428257915273178 @@ 6 3 -196.885410171212015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9974 % Double Excitation Contribution (+/-): 0.2676 % / 0.7350 % ||T1||/||T2|| : 9.9370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.988466 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.022111 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.035778 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023409 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.030434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8457 % Double Excitation Contribution (+/-): 0.2888 % / 0.8655 % ||T1||/||T2|| : 9.2537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.987161 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021851 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.040733 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.028462 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.035920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0051 % Double Excitation Contribution (+/-): 8.7524 % / 89.2425 % ||T1||/||T2|| : 0.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.060360 | | 5 2 | 1 1 | 22 | | -0.125452 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.318075 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.372206 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.287546 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.769570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.028320 Printed all double excitations greater than 0.197985 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.275985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582660 15.854978 2 0.732994 19.945788 3 1.280270 34.837919 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.280270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582674 15.855370 2 0.733011 19.946235 3 1.279995 34.830430 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.279995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582673 15.855344 2 0.733010 19.946206 3 1.280012 34.830902 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.881383412840762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0014 % Double Excitation Contribution (+/-): 0.2665 % / 0.7320 % ||T1||/||T2|| : 9.9571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.988483 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.022057 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.035652 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023292 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.030309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8515 % Double Excitation Contribution (+/-): 0.2873 % / 0.8612 % ||T1||/||T2|| : 9.2773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.987186 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021792 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.040582 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.028319 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.035772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5971 % Double Excitation Contribution (+/-): 8.8008 % / 88.6021 % ||T1||/||T2|| : 0.1633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.062481 | | 5 2 | 1 1 | 22 | | -0.146384 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.305768 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.381179 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.288247 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.765933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.032231 Printed all double excitations greater than 0.197386 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= 0.733010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581774 15.830870 2 0.732065 19.920503 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= 0.732065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581772 15.830809 2 0.732062 19.920432 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.429333105709219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0291 % Double Excitation Contribution (+/-): 0.2592 % / 0.7117 % ||T1||/||T2|| : 10.0992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.988598 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.021690 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.034756 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.022486 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.029446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8910 % Double Excitation Contribution (+/-): 0.2771 % / 0.8319 % ||T1||/||T2|| : 9.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.987345 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021395 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.039535 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.027339 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.034755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021062 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581585 15.825739 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581585 15.825727 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.579810738616004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0353 % Double Excitation Contribution (+/-): 0.2576 % / 0.7071 % ||T1||/||T2|| : 10.1321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.988627 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.021605 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.034558 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.022311 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.029256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019644 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.353440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6018930132 16.3783420354 2 0.7424071434 20.2019260194 3 1.2946670099 35.2296814301 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.559502522354592 @@ 7 2 -197.418988392145621 @@ 7 3 -196.866728525660079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6211 % Double Excitation Contribution : 3.3789 % ||T1||/||T2|| : 5.3475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.971001 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.038627 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.059205 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.079314 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.041680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1030 % Double Excitation Contribution : 3.8970 % ||T1||/||T2|| : 4.9660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.966998 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040938 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.069846 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.089838 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.041543 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8885 % Double Excitation Contribution : 90.1115 % ||T1||/||T2|| : 0.3313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | -0.073878 | | 5 3 | 1 1 | 25 | | -0.301129 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.653856 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.617695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.062892 Printed all double excitations greater than 0.189854 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.294667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601777 16.375174 2 0.742291 20.198777 3 1.298128 35.323871 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.298128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601785 16.375391 2 0.742300 20.199000 3 1.297933 35.318564 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.297933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601784 16.375379 2 0.742299 20.198987 3 1.297944 35.318853 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.863451546519599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6327 % Double Excitation Contribution : 3.3673 % ||T1||/||T2|| : 5.3570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.971051 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.038537 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.058979 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.079077 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.041598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1197 % Double Excitation Contribution : 3.8803 % ||T1||/||T2|| : 4.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.967072 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040846 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.069577 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.089568 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.041448 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6439 % Double Excitation Contribution : 88.3561 % ||T1||/||T2|| : 0.3630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | -0.076611 | | 5 3 | 1 1 | 25 | | -0.327740 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.654833 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.599540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.068246 Printed all double excitations greater than 0.187996 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= 0.742299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600931 16.352167 2 0.741441 20.175628 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= 0.741441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600930 16.352131 2 0.741439 20.175588 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.419956289362091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7249 % Double Excitation Contribution : 3.2751 % ||T1||/||T2|| : 5.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.971445 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.037838 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.057163 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.077141 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.040992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.036195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2494 % Double Excitation Contribution : 3.7506 % ||T1||/||T2|| : 5.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.967643 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040149 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.067471 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.087417 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.040725 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038733 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600767 16.347711 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600767 16.347704 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.560628438878950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7440 % Double Excitation Contribution : 3.2560 % ||T1||/||T2|| : 5.4509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.971535 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.037689 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.056794 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.076744 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.040861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036089 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.341478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5827965113 15.8586997856 2 0.7331376203 19.9496894641 3 1.2759853643 34.7213279953 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.578599024237519 @@ 7 2 -197.428257915273207 @@ 7 3 -196.885410171212015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9974 % Double Excitation Contribution (+/-): 0.2676 % / 0.7350 % ||T1||/||T2|| : 9.9370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.988466 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023409 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.030434 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.035778 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.022111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8457 % Double Excitation Contribution (+/-): 0.2888 % / 0.8655 % ||T1||/||T2|| : 9.2537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.987161 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.028462 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021851 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.035920 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.040733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0051 % Double Excitation Contribution (+/-): 8.7524 % / 89.2425 % ||T1||/||T2|| : 0.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.060360 | | 5 3 | 1 1 | 25 | | -0.125452 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.287546 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.318075 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.372206 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.769570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.028320 Printed all double excitations greater than 0.197985 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.275985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582660 15.854978 2 0.732994 19.945788 3 1.280270 34.837919 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.280270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582674 15.855370 2 0.733011 19.946235 3 1.279995 34.830430 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.279995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582673 15.855344 2 0.733010 19.946206 3 1.280012 34.830902 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.881383412840762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0014 % Double Excitation Contribution (+/-): 0.2665 % / 0.7320 % ||T1||/||T2|| : 9.9571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.988483 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023292 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.030309 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.035652 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.022057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8515 % Double Excitation Contribution (+/-): 0.2873 % / 0.8612 % ||T1||/||T2|| : 9.2773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.987186 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.028319 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021792 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.035772 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.040582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5971 % Double Excitation Contribution (+/-): 8.8008 % / 88.6021 % ||T1||/||T2|| : 0.1633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.062481 | | 5 3 | 1 1 | 25 | | -0.146384 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.288247 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.305768 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.381179 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.765933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.032231 Printed all double excitations greater than 0.197386 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= 0.733010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581774 15.830870 2 0.732065 19.920503 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= 0.732065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581772 15.830809 2 0.732062 19.920432 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.429333105709219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0291 % Double Excitation Contribution (+/-): 0.2592 % / 0.7117 % ||T1||/||T2|| : 10.0992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.988598 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.022486 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.029446 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.034756 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.021690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8910 % Double Excitation Contribution (+/-): 0.2771 % / 0.8319 % ||T1||/||T2|| : 9.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.987345 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.027339 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021395 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.034755 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.039535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021062 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581585 15.825739 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581585 15.825727 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.579810738616004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0353 % Double Excitation Contribution (+/-): 0.2576 % / 0.7071 % ||T1||/||T2|| : 10.1321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.988627 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.022311 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.029256 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.034558 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.021605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019644 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.513152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6513151559 17.7231869492 2 0.6553799229 17.8337948851 3 1.2315065262 33.5109972406 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.510080379643085 @@ 8 2 -197.506015612664896 @@ 8 3 -196.929889009384397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7223 % Double Excitation Contribution : 3.2777 % ||T1||/||T2|| : 5.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694451 | | 3 6 | 1 1 | 30 | | 0.694450 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.046885 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.055015 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.046884 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.055016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8554 % Double Excitation Contribution : 3.1446 % ||T1||/||T2|| : 5.5498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.694805 | | 3 6 | 1 1 | 30 | | 0.694806 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.044706 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.054853 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.044706 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.054853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0175 % Double Excitation Contribution : 99.9825 % ||T1||/||T2|| : 0.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.007590 | | 2 7 | 2 1 | 38 | | -0.004157 | | 3 6 | 1 1 | 30 | | 0.007588 | | 3 6 | 2 1 | 31 | | 0.004153 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.693950 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.693951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.002648 Printed all double excitations greater than 0.199982 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= 1.231507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650765 17.708217 2 0.654811 17.818327 3 1.254995 34.150155 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= 1.254995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650804 17.709269 2 0.654851 17.819415 3 1.253210 34.101570 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= 1.253210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650800 17.709168 2 0.654848 17.819310 3 1.253346 34.105278 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= 1.253346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650800 17.709176 2 0.654848 17.819318 3 1.253336 34.104995 Converged root to diff. 0.000010 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.908059981216695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7730 % Double Excitation Contribution : 3.2270 % ||T1||/||T2|| : 5.4762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694633 | | 3 6 | 1 1 | 30 | | 0.694633 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.046141 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.054259 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.046141 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.054259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9045 % Double Excitation Contribution : 3.0955 % ||T1||/||T2|| : 5.5951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.694982 | | 3 6 | 1 1 | 30 | | 0.694982 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043971 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.054091 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043971 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.054091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0189 % Double Excitation Contribution : 99.9811 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.007811 | | 2 7 | 2 1 | 38 | | -0.004378 | | 3 6 | 1 1 | 30 | | 0.007811 | | 3 6 | 2 1 | 31 | | 0.004378 | | 6 3 | 1 1 | 17 | | 0.002779 | | 7 2 | 1 1 | 10 | | -0.002779 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.693239 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.693240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.002747 Printed all double excitations greater than 0.199981 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.654848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649968 17.686540 2 0.653986 17.795865 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= 0.653986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649967 17.686507 2 0.653985 17.795830 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.507410781945481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8625 % Double Excitation Contribution : 3.1375 % ||T1||/||T2|| : 5.5563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694956 | | 3 6 | 1 1 | 30 | | 0.694956 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.044869 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.052955 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.044869 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.052955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution : 3.0089 % ||T1||/||T2|| : 5.6776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.695294 | | 3 6 | 1 1 | 30 | | 0.695294 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.042713 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.052775 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042713 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.052775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034692 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649962 17.686355 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.511433938348461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8625 % Double Excitation Contribution : 3.1375 % ||T1||/||T2|| : 5.5563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694956 | | 3 6 | 1 1 | 30 | | 0.694956 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.044869 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.052955 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.044869 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.052955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035426 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.503313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6357573256 17.2998368513 2 0.6576371150 17.8952162065 3 1.2438265182 33.8462412776 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.525638209948482 @@ 8 2 -197.503758420568147 @@ 8 3 -196.917569017337343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0389 % Double Excitation Contribution (+/-): 0.2345 % / 0.7266 % ||T1||/||T2|| : 10.1510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702037 | | 3 6 | 1 1 | 30 | | 0.702037 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.022719 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.026021 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.022719 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9609 % Double Excitation Contribution (+/-): 0.2558 % / 0.7834 % ||T1||/||T2|| : 9.7588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.702338 | | 3 6 | 1 1 | 30 | | 0.702338 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023773 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.026215 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.023773 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.026215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution (+/-): 0.0673 % / 99.9224 % ||T1||/||T2|| : 0.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.004907 | | 2 7 | 2 1 | 38 | | 0.003176 | | 3 6 | 1 1 | 30 | | 0.004907 | | 3 6 | 2 1 | 31 | | 0.003176 | | 6 3 | 1 1 | 17 | | -0.003758 | | 7 2 | 1 1 | 10 | | -0.003758 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.692841 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.692841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.002030 Printed all double excitations greater than 0.199990 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= 1.243827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635198 17.284605 2 0.657102 17.880652 3 1.262471 34.353596 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= 1.262471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635233 17.285558 2 0.657135 17.881555 3 1.261239 34.320070 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= 1.261239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635229 17.285452 2 0.657131 17.881447 3 1.261321 34.322297 Converged root to diff. -0.000082 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.900074279323519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0537 % Double Excitation Contribution (+/-): 0.2309 % / 0.7154 % ||T1||/||T2|| : 10.2309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702089 | | 3 6 | 1 1 | 30 | | 0.702089 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.022375 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025673 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.022375 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9772 % Double Excitation Contribution (+/-): 0.2516 % / 0.7712 % ||T1||/||T2|| : 9.8371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.702396 | | 3 6 | 1 1 | 30 | | 0.702396 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023415 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025850 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.023415 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.025850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0110 % Double Excitation Contribution (+/-): 0.0703 % / 99.9187 % ||T1||/||T2|| : 0.0105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.004998 | | 2 7 | 2 1 | 38 | | 0.003301 | | 3 6 | 1 1 | 30 | | 0.004998 | | 3 6 | 2 1 | 31 | | 0.003301 | | 6 3 | 1 1 | 17 | | -0.003968 | | 7 2 | 1 1 | 10 | | -0.003968 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.692200 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.692200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.002097 Printed all double excitations greater than 0.199989 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= 0.657131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634290 17.259900 2 0.656235 17.857063 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= 0.656235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634288 17.259847 2 0.656233 17.857009 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.505162525417717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0818 % Double Excitation Contribution (+/-): 0.2240 % / 0.6942 % ||T1||/||T2|| : 10.3880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702190 | | 3 6 | 1 1 | 30 | | 0.702190 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021739 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025021 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.021739 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0082 % Double Excitation Contribution (+/-): 0.2438 % / 0.7480 % ||T1||/||T2|| : 9.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.702507 | | 3 6 | 1 1 | 30 | | 0.702507 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.022747 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025176 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.022747 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.025176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019918 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634264 17.259202 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.527131527328834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0827 % Double Excitation Contribution (+/-): 0.2238 % / 0.6936 % ||T1||/||T2|| : 10.3928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702193 | | 3 6 | 1 1 | 30 | | 0.702193 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021721 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025003 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.021721 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019156 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.6343914069 Total MP2 energy: -198.1459533391 Total CC2 energy: -198.1477469349 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9255529 | 25.18557 | 203135.371 | 98.06 | | ^1Ag | 2 | 1.0358961 | 28.18817 | 227352.921 | 97.35 | | ^1Ag | 3 | 1.2841071 | 34.94233 | 281828.934 | 97.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8622736 | 23.46366 | 189247.180 | 99.41 | | ^3Ag | 2 | 0.8976494 | 24.42628 | 197011.269 | 99.29 | | ^3Ag | 3 | 1.2049180 | 32.78749 | 264448.942 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5694670 | 15.49598 | 124983.548 | 96.91 | | ^1B3u | 2 | 1.2482935 | 33.96779 | 273968.757 | 97.79 | | ^1B3u | 3 | 1.2952060 | 35.24435 | 284264.852 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5486927 | 14.93069 | 120424.135 | 98.97 | | ^3B3u | 2 | 1.1935494 | 32.47813 | 261953.803 | 99.37 | | ^3B3u | 3 | 1.2787371 | 34.79621 | 280650.354 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5694670 | 15.49598 | 124983.548 | 96.91 | | ^1B2u | 2 | 1.2482935 | 33.96779 | 273968.757 | 97.79 | | ^1B2u | 3 | 1.2952060 | 35.24435 | 284264.852 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5486927 | 14.93069 | 120424.135 | 98.97 | | ^3B2u | 2 | 1.1935494 | 32.47813 | 261953.803 | 99.37 | | ^3B2u | 3 | 1.2787371 | 34.79621 | 280650.354 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9206822 | 25.05304 | 202066.380 | 97.79 | | ^1B1g | 2 | 0.9255528 | 25.18557 | 203135.362 | 97.62 | | ^1B1g | 3 | 1.4203819 | 38.65056 | 311737.799 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8976502 | 24.42630 | 197011.447 | 99.29 | | ^3B1g | 2 | 0.9215195 | 25.07582 | 202250.147 | 99.22 | | ^3B1g | 3 | 1.4068327 | 38.28186 | 308764.076 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6472316 | 17.61207 | 142050.908 | 97.62 | | ^1B1u | 2 | 0.6850369 | 18.64080 | 150348.218 | 97.36 | | ^1B1u | 3 | 1.1935385 | 32.47783 | 261951.414 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6024830 | 16.39440 | 132229.742 | 99.30 | | ^3B1u | 2 | 0.6306959 | 17.16211 | 138421.755 | 99.23 | | ^3B1u | 3 | 1.1579696 | 31.50995 | 254144.939 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5977920 | 16.26675 | 131200.182 | 97.52 | | ^1B2g | 2 | 0.7373702 | 20.06486 | 161834.045 | 97.16 | | ^1B2g | 3 | 1.3483641 | 36.69085 | 295931.715 | 94.84 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5779417 | 15.72659 | 126843.543 | 99.19 | | ^3B2g | 2 | 0.7274586 | 19.79515 | 159658.697 | 99.08 | | ^3B2g | 3 | 1.3365188 | 36.36853 | 293331.977 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5977920 | 16.26675 | 131200.182 | 97.52 | | ^1B3g | 2 | 0.7373702 | 20.06486 | 161834.045 | 97.16 | | ^1B3g | 3 | 1.3483641 | 36.69085 | 295931.715 | 94.84 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5779417 | 15.72659 | 126843.543 | 99.19 | | ^3B3g | 2 | 0.7274586 | 19.79515 | 159658.697 | 99.08 | | ^3B3g | 3 | 1.3365188 | 36.36853 | 293331.977 | 98.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6472315 | 17.61207 | 142050.902 | 97.62 | | ^1Au | 2 | 0.6509725 | 17.71386 | 142871.955 | 97.68 | | ^1Au | 3 | 1.6991774 | 46.23697 | 372926.324 | 95.73 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6306960 | 17.16211 | 138421.760 | 99.23 | | ^3Au | 2 | 0.6529447 | 17.76753 | 143304.790 | 99.17 | | ^3Au | 3 | 1.6846934 | 45.84284 | 369747.464 | 98.62 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.2221940735 2 ^1Ag -197.1118507946 3 ^1Ag -196.8636398171 1 ^3Ag -197.2854733283 2 ^3Ag -197.2500975366 3 ^3Ag -196.9428288882 1 ^1B3u -197.5782799839 2 ^1B3u -196.8994534173 3 ^1B3u -196.8525409566 1 ^3B3u -197.5990541968 2 ^3B3u -196.9541975771 3 ^3B3u -196.8690098211 1 ^1B2u -197.5782799839 2 ^1B2u -196.8994534173 3 ^1B2u -196.8525409566 1 ^3B2u -197.5990541968 2 ^3B2u -196.9541975771 3 ^3B2u -196.8690098211 1 ^1B1g -197.2270647574 2 ^1B1g -197.2221941134 3 ^1B1g -196.7273649981 1 ^3B1g -197.2500967236 2 ^3B1g -197.2262274512 3 ^3B1g -196.7409142787 1 ^1B1u -197.5005153712 2 ^1B1u -197.4627100432 3 ^1B1u -196.9542084595 1 ^3B1u -197.5452638949 2 ^3B1u -197.5170510080 3 ^3B1u -196.9897773802 1 ^1B2g -197.5499549157 2 ^1B2g -197.4103767632 3 ^1B2g -196.7993828170 1 ^3B2g -197.5698052235 2 ^3B2g -197.4202883803 3 ^3B2g -196.8112280939 1 ^1B3g -197.5499549157 2 ^1B3g -197.4103767632 3 ^1B3g -196.7993828170 1 ^3B3g -197.5698052235 2 ^3B3g -197.4202883803 3 ^3B3g -196.8112280939 1 ^1Au -197.5005153956 2 ^1Au -197.4967744041 3 ^1Au -196.4485695628 1 ^3Au -197.5170509843 2 ^3Au -197.4948022612 3 ^3Au -196.4630535140 Total SCF energy: -197.6343914069 Total RSTAR energy: -198.1477469349 Total CCSD energy: -198.1517374710 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9249286 | 25.16859 | 202998.371 | 97.79 | | ^1Ag | 2 | 1.0427139 | 28.37369 | 228849.252 | 97.31 | | ^1Ag | 3 | 1.2864104 | 35.00501 | 282334.440 | 96.47 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8617206 | 23.44861 | 189125.802 | 99.42 | | ^3Ag | 2 | 0.8976885 | 24.42735 | 197019.853 | 99.29 | | ^3Ag | 3 | 1.2049812 | 32.78921 | 264462.795 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5761727 | 15.67846 | 126455.298 | 96.95 | | ^1B3u | 2 | 1.2476495 | 33.95027 | 273827.423 | 97.21 | | ^1B3u | 3 | 1.2946152 | 35.22827 | 284135.187 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5548902 | 15.09933 | 121784.318 | 99.07 | | ^3B3u | 2 | 1.1920251 | 32.43665 | 261619.261 | 99.28 | | ^3B3u | 3 | 1.2779315 | 34.77428 | 280473.541 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5761727 | 15.67846 | 126455.298 | 96.95 | | ^1B2u | 2 | 1.2476495 | 33.95027 | 273827.423 | 97.21 | | ^1B2u | 3 | 1.2946152 | 35.22827 | 284135.187 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5548902 | 15.09933 | 121784.318 | 99.07 | | ^3B2u | 2 | 1.1920251 | 32.43665 | 261619.261 | 99.28 | | ^3B2u | 3 | 1.2779315 | 34.77428 | 280473.541 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9206328 | 25.05169 | 202055.541 | 97.52 | | ^1B1g | 2 | 0.9249285 | 25.16859 | 202998.342 | 97.25 | | ^1B1g | 3 | 1.4139822 | 38.47641 | 310333.217 | 87.78 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8976909 | 24.42741 | 197020.384 | 99.29 | | ^3B1g | 2 | 0.9209919 | 25.06146 | 202134.353 | 99.19 | | ^3B1g | 3 | 1.4059371 | 38.25749 | 308567.524 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6481133 | 17.63606 | 142244.437 | 97.36 | | ^1B1u | 2 | 0.6876693 | 18.71243 | 150925.972 | 97.17 | | ^1B1u | 3 | 1.2011177 | 32.68407 | 263614.853 | 96.33 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6028741 | 16.40504 | 132315.576 | 99.32 | | ^3B1u | 2 | 0.6319253 | 17.19556 | 138691.582 | 99.23 | | ^3B1u | 3 | 1.1626349 | 31.63691 | 255168.873 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5992575 | 16.30663 | 131521.810 | 97.28 | | ^1B2g | 2 | 0.7396653 | 20.12732 | 162337.775 | 96.96 | | ^1B2g | 3 | 1.3534397 | 36.82897 | 297045.674 | 91.70 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5795914 | 15.77149 | 127205.617 | 99.20 | | ^3B2g | 2 | 0.7295950 | 19.85329 | 160127.596 | 99.11 | | ^3B2g | 3 | 1.3414777 | 36.50346 | 294420.317 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5992575 | 16.30663 | 131521.810 | 97.28 | | ^1B3g | 2 | 0.7396653 | 20.12732 | 162337.775 | 96.96 | | ^1B3g | 3 | 1.3534397 | 36.82897 | 297045.674 | 91.70 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5795914 | 15.77149 | 127205.617 | 99.20 | | ^3B3g | 2 | 0.7295950 | 19.85329 | 160127.596 | 99.11 | | ^3B3g | 3 | 1.3414777 | 36.50346 | 294420.317 | 97.58 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6481137 | 17.63607 | 142244.524 | 97.36 | | ^1Au | 2 | 0.6520004 | 17.74183 | 143097.542 | 97.47 | | ^1Au | 3 | 1.5131522 | 41.17497 | 332098.515 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6319255 | 17.19557 | 138691.607 | 99.23 | | ^3Au | 2 | 0.6540756 | 17.79830 | 143553.010 | 99.18 | | ^3Au | 3 | 1.5033133 | 40.90724 | 329939.125 | 0.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.2268088306 2 ^1Ag -197.1090235465 3 ^1Ag -196.8653270992 1 ^3Ag -197.2900169027 2 ^3Ag -197.2540489632 3 ^3Ag -196.9467563032 1 ^1B3u -197.5755647340 2 ^1B3u -196.9040879212 3 ^1B3u -196.8571222899 1 ^3B3u -197.5968472866 2 ^3B3u -196.9597123998 3 ^3B3u -196.8738059788 1 ^1B2u -197.5755647340 2 ^1B2u -196.9040879212 3 ^1B2u -196.8571222899 1 ^3B2u -197.5968472866 2 ^3B2u -196.9597123998 3 ^3B2u -196.8738059788 1 ^1B1g -197.2311046766 2 ^1B1g -197.2268089616 3 ^1B1g -196.7377552806 1 ^3B1g -197.2540465421 2 ^3B1g -197.2307455837 3 ^3B1g -196.7458003695 1 ^1B1u -197.5036241237 2 ^1B1u -197.4640681389 3 ^1B1u -196.9506198136 1 ^3B1u -197.5488633423 2 ^3B1u -197.5198121225 3 ^3B1u -196.9891025283 1 ^1B2g -197.5524800047 2 ^1B2g -197.4120721370 3 ^1B2g -196.7982977842 1 ^3B2g -197.5721460298 2 ^3B2g -197.4221424536 3 ^3B2g -196.8102597914 1 ^1B3g -197.5524800047 2 ^1B3g -197.4120721370 3 ^1B3g -196.7982977842 1 ^3B3g -197.5721460298 2 ^3B3g -197.4221424536 3 ^3B3g -196.8102597914 1 ^1Au -197.5036237281 2 ^1Au -197.4997370913 3 ^1Au -196.6385852859 1 ^3Au -197.5198120049 2 ^3Au -197.4976618237 3 ^3Au -196.6484241928 Total SCF energy: -197.6343914069 Total RSTAR energy: -198.1517374710 Total CC3 energy: -198.1613955356 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9264323 | 25.20951 | 203328.386 | 97.43 | | ^1Ag | 2 | 1.0430706 | 28.38339 | 228927.527 | 96.68 | | ^1Ag | 3 | 1.2792408 | 34.80991 | 280760.890 | 79.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8646449 | 23.52818 | 189767.621 | 99.32 | | ^3Ag | 2 | 0.8998587 | 24.48640 | 197496.155 | 99.16 | | ^3Ag | 3 | 1.2064732 | 32.82981 | 264790.260 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5784631 | 15.74078 | 126957.978 | 96.19 | | ^1B3u | 2 | 1.2472065 | 33.93822 | 273730.186 | 95.77 | | ^1B3u | 3 | 1.2951117 | 35.24178 | 284244.160 | 83.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5577396 | 15.17687 | 122409.683 | 98.83 | | ^3B3u | 2 | 1.1923746 | 32.44616 | 261695.963 | 98.96 | | ^3B3u | 3 | 1.2657273 | 34.44219 | 277795.029 | 3.98 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5784631 | 15.74078 | 126957.978 | 96.19 | | ^1B2u | 2 | 1.2472065 | 33.93822 | 273730.186 | 95.77 | | ^1B2u | 3 | 1.2951117 | 35.24178 | 284244.160 | 83.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5577396 | 15.17687 | 122409.683 | 98.83 | | ^3B2u | 2 | 1.1923746 | 32.44616 | 261695.963 | 98.96 | | ^3B2u | 3 | 1.2657273 | 34.44219 | 277795.029 | 3.98 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9224559 | 25.10130 | 202455.665 | 97.07 | | ^1B1g | 2 | 0.9264339 | 25.20955 | 203328.741 | 96.76 | | ^1B1g | 3 | 1.2689533 | 34.52998 | 278503.051 | 0.92 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8998606 | 24.48645 | 197496.561 | 99.16 | | ^3B1g | 2 | 0.9229553 | 25.11489 | 202565.262 | 99.04 | | ^3B1g | 3 | 1.2231832 | 33.28451 | 268457.688 | 0.34 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6499654 | 17.68646 | 142650.918 | 96.86 | | ^1B1u | 2 | 0.6892016 | 18.75413 | 151262.265 | 96.60 | | ^1B1u | 3 | 1.2024421 | 32.72011 | 263905.539 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6057075 | 16.48214 | 132937.422 | 99.18 | | ^3B1u | 2 | 0.6342612 | 17.25912 | 139204.239 | 99.08 | | ^3B1u | 3 | 1.1649220 | 31.69914 | 255670.826 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6007671 | 16.34770 | 131853.136 | 96.74 | | ^1B2g | 2 | 0.7414392 | 20.17559 | 162727.104 | 96.25 | | ^1B2g | 3 | 1.2979440 | 35.31885 | 284865.776 | 11.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5815848 | 15.82573 | 127643.108 | 99.04 | | ^3B2g | 2 | 0.7320624 | 19.92043 | 160669.130 | 98.89 | | ^3B2g | 3 | 1.2800121 | 34.83090 | 280930.186 | 2.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6007671 | 16.34770 | 131853.136 | 96.74 | | ^1B3g | 2 | 0.7414392 | 20.17559 | 162727.104 | 96.25 | | ^1B3g | 3 | 1.2979440 | 35.31885 | 284865.776 | 11.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5815848 | 15.82573 | 127643.108 | 99.04 | | ^3B3g | 2 | 0.7320624 | 19.92043 | 160669.130 | 98.89 | | ^3B3g | 3 | 1.2800121 | 34.83090 | 280930.186 | 2.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6499616 | 17.68635 | 142650.081 | 96.86 | | ^1Au | 2 | 0.6539848 | 17.79583 | 143533.061 | 96.99 | | ^1Au | 3 | 1.2533356 | 34.10500 | 275075.356 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6342640 | 17.25920 | 139204.858 | 99.08 | | ^3Au | 2 | 0.6562330 | 17.85701 | 144026.497 | 99.01 | | ^3Au | 3 | 1.2613213 | 34.32230 | 276828.015 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.2349632325 2 ^1Ag -197.1183249661 3 ^1Ag -196.8821547841 1 ^3Ag -197.2967506263 2 ^3Ag -197.2615368360 3 ^3Ag -196.9549223266 1 ^1B3u -197.5829324181 2 ^1B3u -196.9141890258 3 ^1B3u -196.8662838352 1 ^3B3u -197.6036559764 2 ^3B3u -196.9690209832 3 ^3B3u -196.8956682402 1 ^1B2u -197.5829324181 2 ^1B2u -196.9141890258 3 ^1B2u -196.8662838352 1 ^3B2u -197.6036559764 2 ^3B2u -196.9690209832 3 ^3B2u -196.8956682402 1 ^1B1g -197.2389396421 2 ^1B1g -197.2349616180 3 ^1B1g -196.8924422562 1 ^3B1g -197.2615349843 2 ^3B1g -197.2384402809 3 ^3B1g -196.9382122944 1 ^1B1u -197.5114301219 2 ^1B1u -197.4721939387 3 ^1B1u -196.9589534156 1 ^3B1u -197.5556880675 2 ^3B1u -197.5271343485 3 ^3B1u -196.9964735294 1 ^1B2g -197.5606284389 2 ^1B2g -197.4199562894 3 ^1B2g -196.8634515465 1 ^3B2g -197.5798107386 2 ^3B2g -197.4293331057 3 ^3B2g -196.8813834128 1 ^1B3g -197.5606284389 2 ^1B3g -197.4199562894 3 ^1B3g -196.8634515465 1 ^3B3g -197.5798107386 2 ^3B3g -197.4293331057 3 ^3B3g -196.8813834128 1 ^1Au -197.5114339383 2 ^1Au -197.5074107819 3 ^1Au -196.9080599812 1 ^3Au -197.5271315273 2 ^3Au -197.5051625254 3 ^3Au -196.9000742793 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 26740.718 5284.913 Date and time (Linux) : Wed Oct 9 11:35:03 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 25 minutes 41 seconds Total wall time used in DALTON: 1 hour 28 minutes 5 seconds Date and time (Linux) : Wed Oct 9 11:35:03 2019 Host name : nazare078.cluster