************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 11:35:05 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 0.85000000 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 0.8500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000 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: 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.687537 0.000000 1.000000 0.000000 IC 7.687537 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65740.04 MHz ( 2.192852 cm-1) @ Nuclear repulsion energy : 47.647058823529 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 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.09 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 -26.425206 -2.147688 -0.704411 Huckel EHT eigenvalues for symmetry : 2 -0.907639 Huckel EHT eigenvalues for symmetry : 3 -0.907639 Huckel EHT eigenvalues for symmetry : 5 -26.417360 -1.310324 -0.365411 Huckel EHT eigenvalues for symmetry : 6 -0.552361 Huckel EHT eigenvalues for symmetry : 7 -0.552361 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:35:05 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -197.618221922 4.63D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981226 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.189784326 1.10D+00 -5.72D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975273 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.229433491 3.08D-01 -3.96D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985281 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.232899495 6.14D-02 -3.47D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982110 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.233088757 6.25D-03 -1.89D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982653 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.233090564 6.23D-04 -1.81D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982599 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.233090583 7.33D-05 -1.90D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982603 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.233090583 5.19D-06 -3.28D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982603 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.233090583 5.85D-07 -1.62D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.233090582943 5.85D-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 -26.37335671 -2.36310920 -0.97849277 0.69089089 0.82682172 1.86171042 2.76033538 3.40823596 4.67603376 6.56530504 7.81996248 8.68796548 9.16198269 11.58485624 14.09922961 22.04967828 2 B3u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245 6.95673192 8.81157389 9.50793922 3 B2u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245 6.95673192 8.81157389 9.50793922 4 B1g 1.86171042 6.56530504 8.68796548 5 B1u -26.37094428 -1.29646290 0.58103719 1.20301340 1.47130538 2.59111451 3.12487864 3.75162798 7.67768102 7.92406622 8.72901711 9.03735759 10.85548621 15.13761203 22.19223946 27.44395281 6 B2g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830 8.70718051 9.62916952 11.18520131 7 B3g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830 8.70718051 9.62916952 11.18520131 8 Au 2.59111451 8.72901711 9.03735759 E(LUMO) : 0.58103719 au (symmetry 5) - E(HOMO) : -0.45833756 au (symmetry 6) ------------------------------------------ gap : 1.03937476 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.137 0.027 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.233090582943 @ Nuclear repulsion: 47.647058823529 @ Electronic energy: -245.880149406473 @ Final gradient norm: 0.000000585060 Date and time (Linux) : Wed Oct 9 11:35:05 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 0.7034 -0.0195 0.0107 0.0413 0.0325 -0.0000 -0.2374 2 F :s -0.0105 0.5938 0.2915 -0.1688 0.0770 -0.0000 -1.1555 3 F :s 0.0049 -0.0042 -0.0164 -0.5101 0.0150 0.0000 0.6409 4 F :s 0.0008 -0.1181 0.1840 1.9375 0.1946 -0.0000 -0.9125 5 F :pz -0.0065 -0.3384 0.6741 -0.1501 -0.0809 0.0000 0.4752 6 F :pz 0.0041 0.0546 -0.0358 -0.0909 -0.7196 -0.0000 -1.1569 7 F :pz 0.0022 0.0949 -0.0936 -0.0371 1.2610 0.0000 0.6677 8 F :dxx 0.0007 -0.0032 0.0027 -0.0487 -0.0092 -0.0010 0.0820 9 F :dyy 0.0007 -0.0032 0.0027 -0.0487 -0.0092 0.0010 0.0820 10 F :dzz 0.0011 0.0130 -0.0142 -0.0587 0.0218 0.0000 0.0785 11 F :dxx 0.0016 -0.0069 -0.0031 -0.3663 0.0234 0.3105 0.7136 12 F :dyy 0.0016 -0.0069 -0.0031 -0.3663 0.0234 -0.3105 0.7136 13 F :dzz 0.0011 0.0137 -0.0266 -0.3865 0.0042 0.0000 0.0887 14 F :fxxz -0.0001 0.0005 -0.0025 -0.0014 0.0529 -0.0070 0.0674 15 F :fyyz -0.0001 0.0005 -0.0025 -0.0014 0.0529 0.0070 0.0674 16 F :fzzz 0.0000 -0.0059 0.0039 0.0086 0.0488 -0.0000 0.0796 Orbital 8 9 10 11 12 13 1 F :s 0.6288 0.2935 -0.0000 -0.2193 0.0000 -0.1320 2 F :s 2.7752 1.1915 -0.0000 -0.9463 0.0000 -0.3988 3 F :s -0.6883 0.0407 0.0000 0.3266 -0.0000 0.3469 4 F :s 0.1769 -0.6198 -0.0000 -0.0916 0.0000 -0.0925 5 F :pz 0.9868 -2.1346 0.0000 0.7511 -0.0000 -0.0273 6 F :pz -1.7560 3.3482 0.0000 -0.8041 -0.0000 3.5301 7 F :pz 0.1923 0.4211 -0.0000 0.0455 -0.0000 -0.5284 8 F :dxx -0.1075 -0.0243 -0.0404 -0.1264 0.4056 0.0898 9 F :dyy -0.1075 -0.0243 0.0404 -0.1264 -0.4056 0.0898 10 F :dzz -0.0974 -0.0259 0.0000 0.4538 -0.0000 -0.0907 11 F :dxx -0.4561 0.1008 0.0734 0.3336 -0.1755 0.0841 12 F :dyy -0.4561 0.1008 -0.0734 0.3336 0.1755 0.0841 13 F :dzz -0.8181 -0.4421 0.0000 -0.0448 -0.0000 0.0178 14 F :fxxz 0.1175 -0.1946 0.3142 0.1300 0.0301 -0.5884 15 F :fyyz 0.1175 -0.1946 -0.3142 0.1300 -0.0301 -0.5884 16 F :fzzz 0.1185 -0.2997 -0.0000 -0.0357 0.0000 -0.5612 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188 2 F :px -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329 3 F :px -0.0835 0.8215 -0.1451 0.2526 0.1776 0.0000 -0.3844 4 F :dxz -0.0160 0.0107 0.0161 0.0209 -0.3700 -0.0000 -0.1323 5 F :dxz -0.0302 0.0380 0.6160 0.0786 0.2465 0.0000 0.0813 6 F :fxxx -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560 7 F :fxyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560 8 F :fxzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408 Orbital 8 1 F :px -0.1076 2 F :px 0.2066 3 F :px 0.0364 4 F :dxz 0.7534 5 F :dxz -0.3808 6 F :fxxx -0.1136 7 F :fxyy -0.1136 8 F :fxzz 0.2148 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188 2 F :py -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329 3 F :py -0.0835 0.8215 -0.1451 0.2526 0.1776 -0.0000 -0.3844 4 F :dyz -0.0160 0.0107 0.0161 0.0209 -0.3700 0.0000 -0.1323 5 F :dyz -0.0302 0.0380 0.6160 0.0786 0.2465 -0.0000 0.0813 6 F :fxxy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560 7 F :fyyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560 8 F :fyzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408 Orbital 8 1 F :py -0.1076 2 F :py 0.2066 3 F :py 0.0364 4 F :dyz 0.7534 5 F :dyz -0.3808 6 F :fxxy -0.1136 7 F :fyyy -0.1136 8 F :fyzz 0.2148 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0019 -0.0809 0.8112 2 F :dxy 0.6209 0.1469 -0.3511 3 F :fxyz -0.0141 0.6285 0.0602 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7025 0.0044 -0.0361 0.0364 0.0465 -0.0000 0.1280 2 F :s -0.0143 0.6812 -0.4346 -0.0234 0.5912 -0.0000 0.3080 3 F :s 0.0048 -0.0003 0.0592 0.4641 0.8645 -0.0000 0.7894 4 F :s -0.0016 0.1088 -4.2771 -4.5368 -11.6118 0.0000 -0.7471 5 F :pz -0.0061 0.2701 0.0882 0.7003 -0.5123 -0.0000 -1.0955 6 F :pz 0.0094 -0.0281 0.1575 0.3016 0.6279 0.0000 -0.7408 7 F :pz 0.0034 -0.0585 2.6123 0.8208 4.1379 -0.0000 -0.2266 8 F :dxx 0.0008 0.0021 0.0012 0.0332 0.0747 -0.0028 0.0648 9 F :dyy 0.0008 0.0021 0.0012 0.0332 0.0747 0.0028 0.0648 10 F :dzz 0.0010 -0.0030 0.0096 0.0437 0.0492 -0.0000 0.0565 11 F :dxx 0.0017 0.0057 0.0797 0.3042 0.7279 0.4214 0.3600 12 F :dyy 0.0017 0.0057 0.0797 0.3042 0.7279 -0.4214 0.3600 13 F :dzz 0.0001 -0.0073 -0.1200 0.4725 0.2656 -0.0000 1.5179 14 F :fxxz -0.0002 0.0003 0.0048 -0.0230 -0.0326 0.0001 -0.0462 15 F :fyyz -0.0002 0.0003 0.0048 -0.0230 -0.0326 -0.0001 -0.0462 16 F :fzzz -0.0003 0.0018 0.0254 -0.0238 0.0303 -0.0000 -0.0960 Orbital 8 9 10 11 12 1 F :s 0.4407 -0.1714 -0.1350 0.0000 0.0000 2 F :s 2.2331 -0.7831 -0.6446 0.0000 -0.0000 3 F :s -1.3259 -1.0462 0.1642 0.0000 0.0000 4 F :s 8.0062 0.3669 -1.3753 -0.0000 -0.0000 5 F :pz -0.3997 -2.1358 0.9728 0.0000 0.0000 6 F :pz 0.3983 4.7748 -2.3516 -0.0000 -0.0000 7 F :pz -2.3456 1.0991 0.4251 -0.0000 0.0000 8 F :dxx -0.1379 -0.1156 -0.0826 0.2808 0.3066 9 F :dyy -0.1379 -0.1156 -0.0826 -0.2808 -0.3066 10 F :dzz -0.1243 0.0062 0.0890 -0.0000 0.0000 11 F :dxx -1.2845 -0.3622 0.3125 -0.0833 -0.2722 12 F :dyy -1.2845 -0.3622 0.3125 0.0833 0.2722 13 F :dzz -0.7709 -1.7005 -0.1437 0.0000 0.0000 14 F :fxxz -0.0296 0.0969 0.0408 -0.3057 0.3107 15 F :fyyz -0.0296 0.0969 0.0408 0.3057 -0.3107 16 F :fzzz -0.0378 0.0196 0.5530 0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7750 -0.2392 -0.8690 2.5134 -0.0000 -0.1757 -0.6521 2 F :px 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675 3 F :px 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786 4 F :dxz 0.0035 0.0140 -0.0194 -0.0135 -0.0000 0.6021 0.4678 5 F :dxz 0.0021 -0.0704 1.2992 0.8599 0.0000 -0.8859 -1.0390 6 F :fxxx 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092 7 F :fxyy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092 8 F :fxzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137 Orbital 8 1 F :px 0.7064 2 F :px -1.7304 3 F :px -0.3227 4 F :dxz 0.3927 5 F :dxz 1.0699 6 F :fxxx 0.2102 7 F :fxyy 0.2102 8 F :fxzz -0.7182 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7750 -0.2392 -0.8690 2.5134 0.0000 -0.1757 -0.6521 2 F :py 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675 3 F :py 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786 4 F :dyz 0.0035 0.0140 -0.0194 -0.0135 0.0000 0.6021 0.4678 5 F :dyz 0.0021 -0.0704 1.2992 0.8599 -0.0000 -0.8859 -1.0390 6 F :fxxy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092 7 F :fyyy 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092 8 F :fyzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137 Orbital 8 1 F :py 0.7064 2 F :py -1.7304 3 F :py -0.3227 4 F :dyz 0.3927 5 F :dyz 1.0699 6 F :fxxy 0.2102 7 F :fyyy 0.2102 8 F :fyzz -0.7182 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0055 -0.5616 -0.6131 2 F :dxy 0.8429 0.1666 0.5445 3 F :fxyz 0.0002 0.6115 -0.6214 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:35:05 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3734 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3709 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -198.7098286736591604 Iter. 1: Coupled cluster CC2 energy : -198.7097970899338009 Iter. 2: Coupled cluster CC2 energy : -198.7116869350304853 Iter. 3: Coupled cluster CC2 energy : -198.7118250641505313 Iter. 4: Coupled cluster CC2 energy : -198.7117981406707941 Iter. 5: Coupled cluster CC2 energy : -198.7117977580149670 Iter. 6: Coupled cluster CC2 energy : -198.7117980320724371 Iter. 7: Coupled cluster CC2 energy : -198.7117980667984796 Iter. 8: Coupled cluster CC2 energy : -198.7117980634714627 CC2 energy converged to within 0.10D-07 is -198.711798063471 Final 2-norm of the CC vector function: 3.82594326D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2330905829 Total MP2 energy: -198.7098286737 Total CC2 energy: -198.7117980635 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9885923724 26.9009668727 2 1.0826893351 29.4614754771 3 1.2280123220 33.4159151091 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.723205691061793 @@ 1 2 -197.629108728383869 @@ 1 3 -197.483785741449282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7820 % Double Excitation Contribution : 2.2180 % ||T1||/||T2|| : 6.6397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.695761 | | 7 7 | 1 1 | 62 | | 0.695761 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.029930 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.029930 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.039964 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.039964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197770 Printed all double excitations greater than 0.029786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0442 % Double Excitation Contribution : 2.9558 % ||T1||/||T2|| : 5.7299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.659348 | | 7 7 | 1 1 | 62 | | 0.659348 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.040495 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.065834 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.040495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0970 % Double Excitation Contribution : 2.9030 % ||T1||/||T2|| : 5.7834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.950998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.034660 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.046696 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.046696 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.043102 | | 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.034628 | | 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.034628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197076 Printed all double excitations greater than 0.034076 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9228180071 25.1111553462 2 0.9613870515 26.1606724315 3 1.1637951120 31.6684759342 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.788980056404029 @@ 1 2 -197.750411012019839 @@ 1 3 -197.548002951475240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3602 % Double Excitation Contribution (+/-): 0.3010 % / 0.3388 % ||T1||/||T2|| : 12.4620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.676004 | | 7 7 | 1 1 | 62 | | 0.676004 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.026720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.015997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2128 % Double Excitation Contribution (+/-): 0.2382 % / 0.5490 % ||T1||/||T2|| : 11.2265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.696052 | | 7 7 | 1 1 | 62 | | -0.696052 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.031877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0470 % Double Excitation Contribution (+/-): 0.3142 % / 0.6388 % ||T1||/||T2|| : 10.1945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.954925 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022840 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022840 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.026718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019525 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6236206153 16.9695801638 2 1.0349943458 28.1636287993 3 1.2534634419 34.1084753107 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.088177448185036 @@ 2 2 -197.676803717648852 @@ 2 3 -197.458334621569350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9995 % Double Excitation Contribution : 3.0005 % ||T1||/||T2|| : 5.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.975437 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039406 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.045636 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.061399 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.038099 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.053874 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | 0.035068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8141 % Double Excitation Contribution : 2.1859 % ||T1||/||T2|| : 6.6893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.944821 | | 5 6 | 3 1 | 40 | | -0.236862 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.034975 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.030014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8822 % Double Excitation Contribution : 4.1178 % ||T1||/||T2|| : 4.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.961967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.053471 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.054923 | | 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.047140 | | 6 1 1 5 | 5 8 1 1 | 5 50 | 8321 | 0.042792 | | 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.041574 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.056047 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.056560 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.045164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040585 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5915350448 16.0964873767 2 0.9796374652 26.6572914520 3 1.2152445632 33.0684867171 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.120263018707107 @@ 2 2 -197.732160598272316 @@ 2 3 -197.496553500316054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0150 % Double Excitation Contribution (+/-): 0.3179 % / 0.6671 % ||T1||/||T2|| : 10.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.973320 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029971 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.024156 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.025629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2755 % Double Excitation Contribution (+/-): 0.2227 % / 0.5018 % ||T1||/||T2|| : 11.7060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.939005 | | 5 6 | 3 1 | 40 | | -0.244952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.003661 | | 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.008321 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.004925 | | 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.006615 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | 0.004454 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | 0.006451 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004454 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006451 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.007120 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.011146 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.009174 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.010640 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005674 | | 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.005051 | | 2 5 1 5 | 2 9 2 1 | 9 49 | (+) 2601 | -0.004615 | | 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | -0.005581 | | 2 5 1 5 | 6 9 2 1 | 13 49 | (+) 2605 | 0.003740 | | 2 5 1 5 | 7 11 1 1 | 7 51 | (-) 2707 | 0.003797 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | -0.005061 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | 0.007590 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | 0.003643 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | 0.006377 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | -0.005286 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.005466 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | -0.005113 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005580 | | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.007605 | | 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.005715 | | 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | 0.005983 | | 1 5 2 5 | 5 9 1 1 | 19 49 | (+) 2611 | 0.007476 | | 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.010109 | | 1 5 2 5 | 7 9 1 1 | 21 49 | (+) 2613 | 0.005114 | | 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | 0.004015 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | -0.005518 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | 0.004184 | | 1 5 2 5 | 9 13 1 1 | 23 53 | (+) 2831 | 0.003553 | | 6 5 5 5 | 3 7 1 1 | 33 47 | (+) 2517 | 0.003515 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.013910 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | -0.007032 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | 0.006090 | | 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.006118 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.004488 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.006521 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.009654 | | 5 5 6 5 | 13 7 1 1 | 50 47 | (+) 2534 | -0.004045 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.012880 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015844 | | 5 5 6 5 | 4 8 1 1 | 41 48 | (-) 2579 | -0.003954 | | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.005157 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | -0.004977 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | 0.006665 | | 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.003789 | | 5 5 6 5 | 12 12 1 1 | 49 52 | (+) 2803 | -0.003568 | | 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | 0.005373 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | -0.006298 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | 0.006841 | | 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | -0.003777 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003643 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.006377 | | 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.008910 | | 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.004969 | | 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.007644 | | 6 5 1 1 | 3 6 2 2 | 10 20 | (+) 6706 | -0.004538 | | 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.006548 | | 6 5 1 1 | 4 6 2 2 | 11 20 | (-) 6707 | 0.005047 | | 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | -0.007329 | | 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.004426 | | 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.012537 | | 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.010353 | | 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.006344 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.004522 | | 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.014682 | | 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | 0.005260 | | 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | 0.005484 | | 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009372 | | 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.009141 | | 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.005138 | | 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | -0.004078 | | 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | -0.004738 | | 5 5 2 1 | 2 10 1 2 | 16 24 | (+) 6928 | 0.004251 | | 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010811 | | 1 5 6 1 | 12 4 1 2 | 50 18 | (-) 6638 | -0.003533 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.007580 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008839 | | 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | 0.004507 | | 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009128 | | 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004238 | | 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.008152 | | 6 1 1 5 | 1 10 1 1 | 1 52 | (-) 8425 | -0.003588 | | 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004185 | | 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | 0.003523 | | 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004182 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004231 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004208 | | 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004678 | | 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.004119 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.009857 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005128 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.006157 | | 4 1 7 5 | 2 13 1 1 | 53 55 | (-) 8639 | 0.003509 | | 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.005361 | | 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | 0.003623 | | 4 2 7 6 | 3 1 1 1 | 54 56 | (-) 8694 | -0.003577 | | 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.003523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.003405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7848 % Double Excitation Contribution (+/-): 0.3804 % / 0.8348 % ||T1||/||T2|| : 9.0162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.892964 | | 2 1 | 1 2 | 8 | | -0.338608 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.024499 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.022630 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.023117 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.025423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022047 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6236206153 16.9695801638 2 1.0349943458 28.1636287993 3 1.2534634419 34.1084753107 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.088177448185036 @@ 3 2 -197.676803717648852 @@ 3 3 -197.458334621569378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9995 % Double Excitation Contribution : 3.0005 % ||T1||/||T2|| : 5.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.975437 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.045636 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.053874 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.061399 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.038099 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039406 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | 0.035068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8141 % Double Excitation Contribution : 2.1859 % ||T1||/||T2|| : 6.6893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.944821 | | 5 7 | 3 1 | 43 | | -0.236862 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.034975 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.030014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8822 % Double Excitation Contribution : 4.1178 % ||T1||/||T2|| : 4.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.961967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.053471 | | 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.047140 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.054923 | | 7 1 1 5 | 3 12 1 1 | 3 54 | 8535 | 0.042792 | | 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.041574 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.045164 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.056047 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.056560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040585 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5915350448 16.0964873767 2 0.9796374652 26.6572914520 3 1.2152445632 33.0684867171 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.120263018707107 @@ 3 2 -197.732160598272316 @@ 3 3 -197.496553500316082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0150 % Double Excitation Contribution (+/-): 0.3179 % / 0.6671 % ||T1||/||T2|| : 10.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.973320 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.025629 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029971 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.024156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2755 % Double Excitation Contribution (+/-): 0.2227 % / 0.5018 % ||T1||/||T2|| : 11.7060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.939005 | | 5 7 | 3 1 | 43 | | -0.244952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.008321 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004454 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006451 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.004925 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | -0.004454 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | -0.006451 | | 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.006615 | | 5 1 7 1 | 12 13 1 2 | 52 26 | (+) 1402 | 0.003661 | | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.007605 | | 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.005715 | | 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | 0.005983 | | 3 5 1 5 | 1 13 1 1 | 1 53 | (+) 2809 | 0.003740 | | 3 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.007476 | | 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | 0.004015 | | 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.010109 | | 4 5 2 5 | 2 13 1 1 | 16 53 | (+) 2824 | 0.005114 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003643 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.006377 | | 1 5 3 5 | 4 11 1 1 | 21 51 | (+) 2721 | 0.003515 | | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015844 | | 1 5 3 5 | 5 12 1 1 | 22 52 | (-) 2776 | -0.003954 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.013910 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | -0.004977 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | 0.006665 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | -0.007032 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | 0.006090 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.004488 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.006521 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.009654 | | 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.003789 | | 8 5 6 5 | 1 11 1 1 | 38 51 | (+) 2738 | -0.004045 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.009174 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.010640 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.007120 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.011146 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005674 | | 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.005051 | | 5 5 7 5 | 11 12 1 1 | 51 52 | (+) 2805 | -0.004615 | | 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | -0.005581 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.005157 | | 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | 0.007590 | | 3 6 1 6 | 2 1 1 1 | 2 55 | (-) 2918 | 0.003797 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | -0.005286 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | 0.005466 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | -0.005518 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | 0.004184 | | 3 6 1 6 | 4 3 2 1 | 11 57 | (+) 3035 | 0.003553 | | 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | 0.006841 | | 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | 0.006118 | | 7 6 5 6 | 7 2 1 1 | 37 56 | (+) 3007 | -0.003568 | | 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | 0.005373 | | 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | -0.003777 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | -0.003643 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | -0.006377 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | -0.005113 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | 0.005580 | | 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.007644 | | 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.008910 | | 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.004969 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.012880 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | 0.005061 | | 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | 0.006298 | | 7 5 1 1 | 1 10 1 2 | 1 24 | (+) 6913 | -0.004538 | | 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.006548 | | 7 5 1 1 | 2 10 1 2 | 2 24 | (-) 6914 | 0.005047 | | 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | -0.007329 | | 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009372 | | 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.009141 | | 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.005138 | | 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.012537 | | 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.010353 | | 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.006344 | | 7 5 1 1 | 7 14 1 2 | 7 28 | (+) 7135 | 0.004251 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.004522 | | 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.014682 | | 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | 0.005260 | | 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | -0.004078 | | 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | 0.005484 | | 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008839 | | 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | 0.004507 | | 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | -0.004738 | | 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010811 | | 4 5 6 1 | 3 8 1 2 | 41 22 | (-) 6845 | -0.003533 | | 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009128 | | 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.004426 | | 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004238 | | 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004185 | | 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.006157 | | 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004678 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.009857 | | 4 1 6 5 | 1 13 1 1 | 39 55 | (-) 8625 | -0.003588 | | 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.003523 | | 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.008152 | | 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.003523 | | 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | -0.005361 | | 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004208 | | 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.004119 | | 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004182 | | 1 2 7 6 | 3 4 1 1 | 44 59 | (-) 8846 | 0.003509 | | 1 2 7 6 | 11 5 1 1 | 52 60 | (-) 8908 | -0.003577 | | 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.007580 | | 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005128 | | 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004231 | | 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | -0.003623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.003405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7848 % Double Excitation Contribution (+/-): 0.3804 % / 0.8348 % ||T1||/||T2|| : 9.0162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.892964 | | 3 1 | 1 2 | 8 | | -0.338608 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.024499 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.022630 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.023117 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.025423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022047 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9844519114 26.7882991983 2 0.9885924387 26.9009686762 3 1.3343594891 36.3097687316 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.727346152035324 @@ 4 2 -197.723205624782935 @@ 4 3 -197.377438574390510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5615 % Double Excitation Contribution : 2.4385 % ||T1||/||T2|| : 6.3252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.693861 | | 7 6 | 1 1 | 24 | | -0.693856 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.035966 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035966 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035966 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.035966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.031232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3923 % Double Excitation Contribution : 2.6077 % ||T1||/||T2|| : 6.1113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.694370 | | 7 6 | 1 1 | 24 | | 0.694376 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.041836 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.037929 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.037928 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.041835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197375 Printed all double excitations greater than 0.032297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9321 % Double Excitation Contribution : 4.0679 % ||T1||/||T2|| : 4.8562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.689922 | | 3 2 | 1 1 | 7 | | 0.689896 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | 0.040912 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.043578 | | 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | 0.040913 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.043578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040338 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9613875575 26.1606862012 2 0.9854731908 26.8160896227 3 1.3208834763 35.9430677714 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.750410505992932 @@ 4 2 -197.726324872701326 @@ 4 3 -197.390914587127099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2128 % Double Excitation Contribution (+/-): 0.2382 % / 0.5489 % ||T1||/||T2|| : 11.2266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.696050 | | 7 6 | 1 1 | 24 | | 0.696055 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005223 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.004778 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 787 | 0.003578 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005114 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006893 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.004999 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005223 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006893 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.004999 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1648 | 0.003578 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005114 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.003564 | | 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | 0.004066 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004435 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005540 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.004778 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005540 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.003564 | | 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | -0.004066 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004435 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003930 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004249 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007137 | | 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004038 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.004712 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.004712 | | 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004038 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007137 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008480 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.003615 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012092 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.011356 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005156 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004839 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008768 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | 0.004735 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005062 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006046 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008519 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007267 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009186 | | 7 5 6 5 | 5 3 1 1 | 28 43 | (-) 4498 | -0.003756 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.016905 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.012459 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014968 | | 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.005036 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | 0.004765 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.003615 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.012459 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008480 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004839 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008768 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | 0.004735 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005062 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | -0.004765 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006046 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008519 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007268 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009187 | | 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.005036 | | 8 6 5 6 | 3 2 1 1 | 23 56 | (-) 4974 | -0.003756 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014968 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.016904 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012092 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.011356 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005156 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006171 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006171 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.004710 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | -0.003821 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | 0.005684 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (+) 8765 | 0.004276 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.006054 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007238 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.004710 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | -0.003821 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | 0.005684 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (+) 9248 | 0.004276 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | -0.006054 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007858 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007238 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | 0.012012 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | -0.011894 | | 3 5 6 1 | 1 12 1 1 | 24 12 | (+) 8779 | -0.004558 | | 3 5 6 1 | 1 12 1 1 | 24 12 | (-) 8779 | 0.004058 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (+) 8781 | -0.003563 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004277 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.009154 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008790 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004643 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | 0.012012 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | -0.011894 | | 3 5 6 1 | 3 11 1 2 | 26 25 | (+) 9262 | -0.004558 | | 3 5 6 1 | 3 11 1 2 | 26 25 | (-) 9262 | 0.004058 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (+) 9264 | -0.003562 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004277 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.007476 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007401 | | 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004133 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007858 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.007476 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007401 | | 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004133 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.009154 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008790 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004643 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.003915 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004449 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.003915 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.003549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1240 % Double Excitation Contribution (+/-): 0.2556 % / 0.6204 % ||T1||/||T2|| : 10.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.699572 | | 7 6 | 1 1 | 24 | | -0.699569 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020110 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6159 % Double Excitation Contribution (+/-): 0.4237 % / 0.9604 % ||T1||/||T2|| : 8.4411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.695386 | | 3 2 | 1 1 | 7 | | 0.695356 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.005034 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005823 | | 8 2 6 1 | 2 1 1 1 | 39 1 | (-) 39 | 0.004743 | | 8 2 6 1 | 3 1 1 1 | 40 1 | (+) 40 | -0.005279 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.020885 | | 8 2 6 1 | 3 1 1 2 | 40 8 | (+) 418 | 0.006814 | | 5 2 7 1 | 2 1 1 2 | 42 8 | (+) 420 | 0.004857 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 757 | 0.005823 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 1027 | -0.005034 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 935 | 0.005825 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 1041 | 0.007563 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 1041 | 0.005825 | | 8 1 6 2 | 2 4 1 1 | 39 18 | (-) 957 | -0.005373 | | 3 5 1 6 | 1 5 1 1 | 1 42 | (-) 2215 | -0.004743 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.020887 | | 3 5 1 6 | 1 6 1 1 | 1 43 | (+) 2269 | -0.005279 | | 3 5 1 6 | 1 6 2 1 | 8 43 | (+) 2276 | 0.006814 | | 3 5 1 6 | 1 8 2 1 | 8 45 | (+) 2384 | 0.004857 | | 4 5 2 6 | 1 5 1 1 | 15 42 | (-) 2229 | 0.005373 | | 4 1 1 1 | 2 13 2 1 | 5 13 | (+) 3365 | -0.005567 | | 4 1 1 1 | 2 13 2 1 | 5 13 | (-) 3365 | 0.008479 | | 4 1 1 1 | 2 13 1 2 | 2 26 | (-) 3843 | -0.005840 | | 3 1 2 1 | 1 13 1 1 | 7 13 | (-) 3367 | -0.005839 | | 3 1 2 1 | 4 12 1 2 | 10 25 | (-) 3814 | 0.007375 | | 3 1 2 1 | 5 12 1 2 | 11 25 | (+) 3815 | -0.007722 | | 3 1 2 1 | 5 12 1 2 | 11 25 | (-) 3815 | 0.008862 | | 2 1 3 1 | 2 12 1 1 | 15 12 | (-) 3338 | 0.007374 | | 2 1 3 1 | 3 12 1 1 | 16 12 | (+) 3339 | -0.007721 | | 2 1 3 1 | 3 12 1 1 | 16 12 | (-) 3339 | 0.008861 | | 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.019026 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | 0.006084 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.017756 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | 0.017086 | | 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.011880 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.019027 | | 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.012405 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | -0.017755 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | 0.017085 | | 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.012407 | | 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.011878 | | 6 1 7 1 | 7 12 1 1 | 37 12 | (+) 3360 | -0.005866 | | 6 1 7 1 | 7 12 1 2 | 37 25 | (+) 3841 | -0.005568 | | 6 1 7 1 | 7 12 1 2 | 37 25 | (-) 3841 | 0.008480 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.006084 | | 3 2 2 2 | 5 3 1 1 | 11 29 | (+) 3963 | 0.005866 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | 0.005852 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | 0.012429 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.005852 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012430 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.007686 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.007224 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | 0.005963 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.007686 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.007224 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.006439 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | 0.006439 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.005962 | | 8 1 1 5 | 2 3 1 1 | 2 45 | (+) 9978 | -0.010516 | | 8 1 1 5 | 2 3 1 1 | 2 45 | (-) 9978 | 0.012804 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.020827 | | 7 1 2 5 | 7 2 1 1 | 13 44 | (-) 9952 | 0.007215 | | 6 1 3 5 | 2 2 1 1 | 15 44 | (-) 9954 | 0.005949 | | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.018338 | | 6 1 3 5 | 3 3 1 1 | 16 45 | (-) 9992 | -0.014443 | | 6 1 3 5 | 4 3 1 1 | 17 45 | (-) 9993 | 0.006165 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.014635 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (+) 9999 | 0.011543 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.012654 | | 3 1 6 5 | 2 2 1 1 | 25 44 | (-) 9964 | 0.014783 | | 3 1 6 5 | 1 3 1 1 | 24 45 | (+) 10000 | -0.004864 | | 3 1 6 5 | 1 3 1 1 | 24 45 | (-) 10000 | 0.005540 | | 2 1 7 5 | 4 1 1 1 | 34 43 | (-) 9936 | 0.007349 | | 2 1 7 5 | 5 1 1 1 | 35 43 | (-) 9937 | 0.008526 | | 2 1 7 5 | 6 1 1 1 | 36 43 | (-) 9938 | -0.008763 | | 2 1 7 5 | 2 2 1 1 | 32 44 | (-) 9971 | 0.012055 | | 8 2 1 6 | 1 2 1 1 | 1 57 | (-) 10421 | -0.008763 | | 8 2 1 6 | 1 3 2 1 | 4 58 | (+) 10461 | -0.010516 | | 8 2 1 6 | 1 3 2 1 | 4 58 | (-) 10461 | 0.012804 | | 7 2 2 6 | 6 5 1 1 | 12 60 | (+) 10543 | -0.011545 | | 7 2 2 6 | 1 7 1 1 | 7 62 | (+) 10612 | 0.004865 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.020828 | | 6 2 3 6 | 2 2 1 1 | 15 57 | (-) 10435 | 0.007216 | | 6 2 3 6 | 4 2 1 1 | 17 57 | (-) 10437 | 0.005949 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.014635 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.012656 | | 6 2 3 6 | 6 3 1 1 | 19 58 | (-) 10476 | 0.005541 | | 3 2 6 6 | 4 2 1 1 | 27 57 | (-) 10447 | 0.012056 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.018339 | | 3 2 6 6 | 2 3 1 1 | 25 58 | (-) 10482 | -0.014444 | | 3 2 6 6 | 3 3 1 1 | 26 58 | (-) 10483 | 0.006165 | | 2 2 7 6 | 6 1 1 1 | 36 56 | (-) 10419 | 0.007350 | | 2 2 7 6 | 7 1 1 1 | 37 56 | (-) 10420 | 0.008526 | | 2 2 7 6 | 4 2 1 1 | 34 57 | (-) 10454 | 0.014784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.004706 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7633387186 20.7715031554 2 0.8067635519 21.9531529765 3 1.1215814096 30.5197826599 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.948459344826375 @@ 5 2 -197.905034511602565 @@ 5 3 -197.590216653851826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4631 % Double Excitation Contribution : 2.5369 % ||T1||/||T2|| : 6.1982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.696896 | | 3 7 | 1 1 | 63 | | -0.696896 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.033311 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.047672 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.037019 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.047672 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.033311 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.037019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1385 % Double Excitation Contribution : 2.8615 % ||T1||/||T2|| : 5.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.693042 | | 3 7 | 1 1 | 63 | | 0.693042 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.048955 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.039348 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.037081 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.039348 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.048955 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.037081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7895 % Double Excitation Contribution : 3.2105 % ||T1||/||T2|| : 5.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.969062 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.052691 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.056176 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.051313 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.051313 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.042539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035836 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7149455518 19.4546580981 2 0.7449959172 20.2723701389 3 1.0870421248 29.5799209115 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.996852511712518 @@ 5 2 -197.966802146228872 @@ 5 3 -197.624755938628709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2644 % Double Excitation Contribution (+/-): 0.2692 % / 0.4664 % ||T1||/||T2|| : 11.6162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.696920 | | 3 7 | 1 1 | 63 | | 0.696920 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018701 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.018701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1671 % Double Excitation Contribution (+/-): 0.2600 % / 0.5730 % ||T1||/||T2|| : 10.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.701885 | | 3 7 | 1 1 | 63 | | 0.701885 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.019011 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.019424 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.019011 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9794 % Double Excitation Contribution (+/-): 0.3673 % / 0.6533 % ||T1||/||T2|| : 9.8480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.968275 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.021746 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.023159 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.024889 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.023159 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.024889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020205 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6737029464 18.3323897168 2 0.8392375730 22.8368160435 3 1.1963582820 32.5545648646 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.038095117111851 @@ 6 2 -197.872560490427446 @@ 6 3 -197.515439781457616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2828 % Double Excitation Contribution : 2.7172 % ||T1||/||T2|| : 5.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.976881 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | 0.034718 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.037935 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.040546 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.035562 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.055572 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.045309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0583 % Double Excitation Contribution : 2.9417 % ||T1||/||T2|| : 5.7441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.972217 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.062942 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.052683 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037539 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040229 | | 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.035424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5391 % Double Excitation Contribution : 4.4609 % ||T1||/||T2|| : 4.6278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.960876 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.058383 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.046767 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.057009 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.045162 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.062723 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.054649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042242 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6547586243 17.8168884906 2 0.8295385310 22.5728916841 3 1.1710437645 31.8657218024 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.057039439172200 @@ 6 2 -197.882259532467003 @@ 6 3 -197.540754298975457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1120 % Double Excitation Contribution (+/-): 0.2884 % / 0.5996 % ||T1||/||T2|| : 10.5646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.989010 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019938 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.025360 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.019526 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.022669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0442 % Double Excitation Contribution (+/-): 0.2938 % / 0.6620 % ||T1||/||T2|| : 10.1796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.985189 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029253 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023283 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026425 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.020193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4773 % Double Excitation Contribution (+/-): 0.4894 % / 1.0333 % ||T1||/||T2|| : 8.0421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.956408 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.029254 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.028567 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.027361 | | 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.029698 | | 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | 0.025957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024679 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6737029464 18.3323897168 2 0.8392375730 22.8368160435 3 1.1963582820 32.5545648646 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.038095117111851 @@ 7 2 -197.872560490427418 @@ 7 3 -197.515439781457616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2828 % Double Excitation Contribution : 2.7172 % ||T1||/||T2|| : 5.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.976881 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | 0.034718 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.037935 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.035562 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.040546 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.045309 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.055572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0583 % Double Excitation Contribution : 2.9417 % ||T1||/||T2|| : 5.7441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.972217 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037539 | | 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.035424 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040229 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.052683 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.062942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5391 % Double Excitation Contribution : 4.4609 % ||T1||/||T2|| : 4.6278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.960876 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.058383 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.057009 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.046767 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.045162 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.054649 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.062723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042242 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6547586243 17.8168884906 2 0.8295385310 22.5728916841 3 1.1710437645 31.8657218024 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.057039439172172 @@ 7 2 -197.882259532466975 @@ 7 3 -197.540754298975486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1120 % Double Excitation Contribution (+/-): 0.2884 % / 0.5996 % ||T1||/||T2|| : 10.5646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.989010 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.019526 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019938 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.022669 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.025360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0442 % Double Excitation Contribution (+/-): 0.2938 % / 0.6620 % ||T1||/||T2|| : 10.1796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.985189 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023283 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.020193 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026425 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4773 % Double Excitation Contribution (+/-): 0.4894 % / 1.0333 % ||T1||/||T2|| : 8.0421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.956408 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.029254 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.028567 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.027361 | | 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | 0.025957 | | 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.029698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024679 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7633385177 20.7714976881 2 0.7658909522 20.8409529631 3 1.5599713141 42.4489787852 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.948459545746942 @@ 8 2 -197.945907111276000 @@ 8 3 -197.151826749347123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4631 % Double Excitation Contribution : 2.5369 % ||T1||/||T2|| : 6.1982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.696876 | | 3 6 | 1 1 | 24 | | 0.696915 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.037126 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.033209 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.033207 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.037123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5387 % Double Excitation Contribution : 2.4613 % ||T1||/||T2|| : 6.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.696972 | | 3 6 | 1 1 | 24 | | 0.696997 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.036922 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.032147 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.032146 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.036920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.031377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8774 % Double Excitation Contribution : 4.1226 % ||T1||/||T2|| : 4.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.691349 | | 7 2 | 1 1 | 7 | | 0.691350 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | 0.040617 | | 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | 0.040618 | | 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | -0.042224 | | 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | -0.042223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040609 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7449969112 20.2723971856 2 0.7675674647 20.8865731891 3 1.5465101458 42.0826817632 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.966801152283438 @@ 8 2 -197.944230598768826 @@ 8 3 -197.165287917626387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1671 % Double Excitation Contribution (+/-): 0.2599 % / 0.5729 % ||T1||/||T2|| : 10.9118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.701888 | | 3 6 | 1 1 | 24 | | 0.701881 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004877 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004877 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.006266 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.006266 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.005912 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005912 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.012366 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.012366 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.004945 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.004497 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.004945 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.004497 | | 1 3 5 2 | 5 3 1 1 | 47 9 | (-) 599 | -0.004294 | | 1 3 5 2 | 12 3 1 1 | 54 9 | (-) 606 | -0.004294 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004398 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004398 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008858 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007162 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.005843 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007162 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008858 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007462 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007462 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.008027 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.006311 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015229 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.004571 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009001 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007418 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007655 | | 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.003898 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006311 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004684 | | 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | -0.003898 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004215 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004684 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.008027 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.003674 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004284 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.004787 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.004787 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.003675 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004284 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007418 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007655 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007661 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009001 | | 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | 0.004024 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.012497 | | 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | -0.004449 | | 6 4 1 2 | 1 3 2 1 | 8 17 | (+) 3425 | 0.004808 | | 6 1 1 3 | 1 2 2 1 | 8 19 | (+) 3533 | 0.003664 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005257 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005118 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007140 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005065 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005403 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (+) 4268 | 0.003895 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.003886 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006319 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | 0.003835 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004636 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004873 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004102 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004953 | | 2 8 5 6 | 7 2 1 1 | 38 39 | (-) 4643 | 0.003718 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.004102 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007443 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004846 | | 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003951 | | 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | 0.003793 | | 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | 0.004024 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.012497 | | 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | -0.004449 | | 7 1 1 2 | 1 6 2 1 | 8 20 | (+) 6503 | 0.004808 | | 7 1 1 2 | 1 8 2 1 | 8 22 | (+) 6611 | 0.003664 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005257 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007140 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005065 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005118 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (+) 7181 | 0.003895 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.003886 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006319 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.003835 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004636 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005403 | | 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003793 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004102 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.004953 | | 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | 0.003951 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004872 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.004103 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004846 | | 1 5 7 6 | 11 5 1 1 | 52 42 | (-) 7735 | 0.003718 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.005843 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007661 | | 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003829 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004069 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011633 | | 7 5 2 5 | 3 4 1 1 | 9 44 | (-) 9985 | 0.003874 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007540 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.003915 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004672 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005136 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009473 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006879 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007468 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017812 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004216 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012048 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015229 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015851 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.004571 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (-) 10013 | -0.003762 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006250 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004069 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012048 | | 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | 0.003829 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007540 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.003915 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.004672 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005136 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009473 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006879 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007468 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006251 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015852 | | 3 6 6 6 | 2 3 1 1 | 25 57 | (-) 10482 | -0.003763 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.017813 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011633 | | 2 6 7 6 | 4 2 1 1 | 34 56 | (-) 10454 | 0.003874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.003650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1043 % Double Excitation Contribution (+/-): 0.2783 % / 0.6174 % ||T1||/||T2|| : 10.5189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.702571 | | 3 6 | 1 1 | 24 | | 0.702593 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004944 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004944 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.006345 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.006345 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.005996 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005996 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.012567 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.012567 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.005218 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.004769 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005218 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004769 | | 1 3 5 2 | 5 3 1 1 | 47 9 | (-) 599 | -0.004378 | | 1 3 5 2 | 12 3 1 1 | 54 9 | (-) 606 | 0.004378 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004448 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004448 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009058 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.007298 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006055 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007298 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009058 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007573 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007573 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.009854 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.007696 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015936 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005219 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009146 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007875 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007959 | | 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.004105 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007696 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005020 | | 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.004106 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004935 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005020 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.009854 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004385 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.003925 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.004869 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.004869 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | 0.004384 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | 0.003925 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007875 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007960 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007794 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.009146 | | 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | 0.004082 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.012710 | | 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | -0.004503 | | 6 4 1 2 | 1 3 2 1 | 8 17 | (+) 3425 | 0.004876 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005305 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005124 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.007255 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005124 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004682 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (+) 4268 | -0.003939 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.003940 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006396 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.003891 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004682 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004919 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004237 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004919 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.008294 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.006522 | | 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003837 | | 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | -0.003837 | | 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004082 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.012710 | | 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | 0.004503 | | 7 1 1 2 | 1 6 2 1 | 8 20 | (+) 6503 | -0.004876 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005305 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007255 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005124 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005124 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (+) 7181 | 0.003938 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.003940 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006397 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.003891 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004682 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004682 | | 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003837 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.004237 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004919 | | 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003837 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.004919 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006522 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.006056 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007794 | | 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003883 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004106 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011804 | | 7 5 2 5 | 3 4 1 1 | 9 44 | (-) 9985 | 0.003882 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007631 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.003961 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004715 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005210 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009601 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006967 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007566 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018199 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004935 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013962 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015937 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016646 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005219 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006314 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.004106 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.013962 | | 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | -0.003883 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007632 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.003961 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004715 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005210 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.009601 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006968 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007566 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.006313 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016644 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.018197 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011804 | | 2 6 7 6 | 4 2 1 1 | 34 56 | (-) 10454 | -0.003882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.003786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5970 % Double Excitation Contribution (+/-): 0.4244 % / 0.9786 % ||T1||/||T2|| : 8.3830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.700259 | | 7 2 | 1 1 | 7 | | 0.700272 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 1 2 1 | 24 1 | (-) 24 | -0.007241 | | 6 4 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.007241 | | 6 4 2 1 | 1 2 1 1 | 29 2 | (+) 98 | 0.005177 | | 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | 0.008627 | | 7 4 3 1 | 1 2 1 1 | 36 2 | (+) 105 | 0.005176 | | 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | 0.008626 | | 2 4 6 1 | 6 1 1 1 | 61 1 | (-) 61 | -0.008359 | | 3 4 7 1 | 6 1 1 1 | 68 1 | (-) 68 | -0.008358 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.007243 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.007244 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.020445 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.020479 | | 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | -0.006761 | | 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | -0.006983 | | 5 3 1 2 | 7 5 1 1 | 7 11 | (+) 697 | -0.004830 | | 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | -0.005889 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.020444 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.020479 | | 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | -0.006761 | | 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | -0.006983 | | 3 3 7 2 | 7 4 1 1 | 69 10 | (+) 690 | -0.004830 | | 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | -0.005889 | | 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | -0.013004 | | 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | -0.010230 | | 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | -0.013004 | | 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | -0.010230 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014632 | | 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005045 | | 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | -0.010360 | | 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | -0.012695 | | 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | -0.010359 | | 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | -0.012694 | | 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.020413 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.016271 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.016685 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.005936 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.005492 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.006622 | | 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.014137 | | 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004965 | | 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005468 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012245 | | 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.014137 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011335 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012245 | | 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.016688 | | 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.020411 | | 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005468 | | 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.006113 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.005492 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006622 | | 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.006114 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.005681 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.005936 | | 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005785 | | 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | 0.005182 | | 1 3 6 1 | 4 1 1 1 | 42 1 | (-) 2595 | 0.004883 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.008098 | | 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.006608 | | 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | -0.005182 | | 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005785 | | 4 2 6 1 | 1 1 1 1 | 39 1 | (-) 5508 | 0.004884 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.008099 | | 8 1 2 2 | 3 6 1 1 | 17 20 | (+) 6512 | 0.005082 | | 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.006608 | | 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009858 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | -0.006331 | | 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | -0.006332 | | 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | -0.005467 | | 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | 0.006583 | | 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | -0.008251 | | 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | 0.010730 | | 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | -0.005467 | | 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | 0.006583 | | 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | -0.008251 | | 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | 0.010730 | | 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | 0.018448 | | 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.005252 | | 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | 0.016489 | | 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.006480 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014632 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012751 | | 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | 0.018447 | | 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.005252 | | 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.013970 | | 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | 0.016490 | | 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.006480 | | 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005045 | | 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.013970 | | 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012750 | | 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009858 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.005681 | | 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004965 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011335 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.004738 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -198.7117980634714627 Iter. 1: Coupled cluster CCSD energy : -198.7121829723833741 Iter. 2: Coupled cluster CCSD energy : -198.7164579839671319 Iter. 3: Coupled cluster CCSD energy : -198.7166411236316890 Iter. 4: Coupled cluster CCSD energy : -198.7166489256818238 Iter. 5: Coupled cluster CCSD energy : -198.7166614370732418 Iter. 6: Coupled cluster CCSD energy : -198.7166609385041625 Iter. 7: Coupled cluster CCSD energy : -198.7166607922944763 Iter. 8: Coupled cluster CCSD energy : -198.7166607541364272 Iter. 9: Coupled cluster CCSD energy : -198.7166607438090296 Iter. 10: Coupled cluster CCSD energy : -198.7166607426410962 CCSD energy converged to within 0.10D-07 is -198.716660742641 Final 2-norm of the CC vector function: 8.19319432D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2330905829 Total RSTAR energy: -198.7117980635 Total CCSD energy: -198.7166607426 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9887369623 26.9049013628 2 1.0887929724 29.6275638976 3 1.2300196320 33.4705367915 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.727923780374482 @@ 1 2 -197.627867770222110 @@ 1 3 -197.486641110664749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4913 % Double Excitation Contribution : 2.5087 % ||T1||/||T2|| : 6.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.693618 | | 7 7 | 1 1 | 62 | | 0.693618 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034348 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034348 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.044623 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.044623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.031678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9048 % Double Excitation Contribution : 3.0952 % ||T1||/||T2|| : 5.5953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.210902 | | 6 6 | 1 1 | 55 | | 0.653541 | | 7 7 | 1 1 | 62 | | 0.653541 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.042213 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.059895 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8139 % Double Excitation Contribution : 3.1861 % ||T1||/||T2|| : 5.5124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.941761 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.039639 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.043885 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.043885 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.048435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.196788 Printed all double excitations greater than 0.035699 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9227882648 25.1103460186 2 0.9621916144 26.1825657041 3 1.1641215250 31.6773580839 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.793872477815540 @@ 1 2 -197.754469128201322 @@ 1 3 -197.552539217641339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3769 % Double Excitation Contribution (+/-): 0.2921 % / 0.3310 % ||T1||/||T2|| : 12.6290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.674045 | | 7 7 | 1 1 | 62 | | 0.674045 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.026451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2186 % Double Excitation Contribution (+/-): 0.1924 % / 0.5890 % ||T1||/||T2|| : 11.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.694635 | | 7 7 | 1 1 | 62 | | -0.694635 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.033351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.2576 % / 0.7053 % ||T1||/||T2|| : 10.1416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.952228 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022562 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022562 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.028439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019626 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6292513479 17.1228001915 2 1.0335472876 28.1242523425 3 1.2544793226 34.1361188317 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.087409394772891 @@ 2 2 -197.683113455023744 @@ 2 3 -197.462181420005038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9688 % Double Excitation Contribution : 3.0312 % ||T1||/||T2|| : 5.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.974196 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.038103 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051071 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.062506 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.035467 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.049497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3613 % Double Excitation Contribution : 2.6387 % ||T1||/||T2|| : 6.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.940756 | | 5 6 | 3 1 | 40 | | -0.236956 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.041178 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.032544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2331 % Double Excitation Contribution : 4.7669 % ||T1||/||T2|| : 4.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.950433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.051472 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.058532 | | 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.044964 | | 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.049386 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.072519 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.062115 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.050355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043666 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5962085372 16.2236595753 2 0.9766045306 26.5747611035 3 1.2143561829 33.0443126604 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.120452205430468 @@ 2 2 -197.740056212034148 @@ 2 3 -197.502304559748154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0829 % Double Excitation Contribution (+/-): 0.2473 % / 0.6698 % ||T1||/||T2|| : 10.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.971490 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.030512 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.020666 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1628 % Double Excitation Contribution (+/-): 0.1985 % / 0.6387 % ||T1||/||T2|| : 10.8832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.935364 | | 5 6 | 3 1 | 40 | | -0.245303 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.007544 | | 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.004919 | | 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007464 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | 0.004632 | | 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | 0.007120 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004632 | | 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.007120 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.007306 | | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.012345 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.008372 | | 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.011462 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.004918 | | 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.003824 | | 2 5 1 5 | 2 9 2 1 | 9 49 | (+) 2601 | -0.004772 | | 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | -0.005159 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | -0.005552 | | 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | 0.009506 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | 0.003799 | | 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | 0.007268 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | -0.005114 | | 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.005170 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | -0.004630 | | 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005334 | | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.009511 | | 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.009632 | | 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | 0.008251 | | 1 5 2 5 | 5 9 1 1 | 19 49 | (+) 2611 | 0.008140 | | 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.010130 | | 1 5 2 5 | 7 9 1 1 | 21 49 | (+) 2613 | 0.004291 | | 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | 0.004811 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | -0.004994 | | 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | 0.003758 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.012718 | | 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.003667 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | -0.007805 | | 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | 0.007440 | | 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.004652 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.004280 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.005391 | | 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.009552 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.012131 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.017530 | | 5 5 6 5 | 4 8 1 1 | 41 48 | (-) 2579 | -0.004020 | | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.009014 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | -0.005376 | | 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | 0.008206 | | 5 5 6 5 | 11 10 1 1 | 48 50 | (-) 2694 | 0.004156 | | 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004403 | | 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | 0.005436 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | -0.005508 | | 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | 0.006288 | | 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | -0.003867 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003799 | | 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007268 | | 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.008564 | | 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003968 | | 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.006882 | | 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.005002 | | 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.007164 | | 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | 0.006472 | | 6 5 1 1 | 3 6 2 2 | 10 20 | (+) 6706 | -0.003797 | | 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.007223 | | 6 5 1 1 | 4 6 2 2 | 11 20 | (-) 6707 | 0.004791 | | 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | -0.007723 | | 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.004193 | | 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.017495 | | 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.010593 | | 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.006635 | | 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | -0.003767 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.004563 | | 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.014240 | | 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | 0.005471 | | 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | 0.005023 | | 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.010672 | | 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.008819 | | 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004493 | | 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | -0.008011 | | 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.011219 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006739 | | 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.009081 | | 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | 0.004832 | | 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.010255 | | 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004805 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.004396 | | 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.011196 | | 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | 0.004892 | | 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004668 | | 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | 0.004224 | | 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004189 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004266 | | 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004386 | | 2 1 5 5 | 1 7 1 1 | 32 49 | (-) 8294 | -0.003911 | | 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004457 | | 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.004157 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.003771 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.013748 | | 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | 0.004930 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.004248 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005097 | | 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.006792 | | 4 1 7 5 | 2 13 1 1 | 53 55 | (-) 8639 | 0.003730 | | 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.005141 | | 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004224 | | 8 3 1 5 | 3 4 1 1 | 3 35 | (-) 10657 | -0.005170 | | 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | 0.004353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.003660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6372 % Double Excitation Contribution (+/-): 0.3272 % / 1.0356 % ||T1||/||T2|| : 8.5077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.883958 | | 2 1 | 1 2 | 8 | | -0.347868 | | 5 6 | 3 1 | 40 | | 0.201491 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.026642 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.037166 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.028480 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.025250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6292513479 17.1228001915 2 1.0335472876 28.1242523425 3 1.2544793226 34.1361188317 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.087409394772891 @@ 3 2 -197.683113455023744 @@ 3 3 -197.462181420005038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9688 % Double Excitation Contribution : 3.0312 % ||T1||/||T2|| : 5.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.974196 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051071 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.049497 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.062506 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.035467 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.038103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3613 % Double Excitation Contribution : 2.6387 % ||T1||/||T2|| : 6.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.940756 | | 5 7 | 3 1 | 43 | | -0.236956 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.041178 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.032544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2331 % Double Excitation Contribution : 4.7669 % ||T1||/||T2|| : 4.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.950433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.051472 | | 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.044964 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.058532 | | 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.049386 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.050355 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.072519 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.062115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043666 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5962085372 16.2236595753 2 0.9766045306 26.5747611035 3 1.2143561829 33.0443126604 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.120452205430468 @@ 3 2 -197.740056212034148 @@ 3 3 -197.502304559748154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0829 % Double Excitation Contribution (+/-): 0.2473 % / 0.6698 % ||T1||/||T2|| : 10.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.971490 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023980 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.030512 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.020666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1628 % Double Excitation Contribution (+/-): 0.1985 % / 0.6387 % ||T1||/||T2|| : 10.8832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.935364 | | 5 7 | 3 1 | 43 | | -0.245303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.007544 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004632 | | 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.007120 | | 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.004919 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | -0.004632 | | 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | -0.007120 | | 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007464 | | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.009511 | | 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.009632 | | 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | 0.008251 | | 3 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.008140 | | 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | 0.004811 | | 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.010130 | | 4 5 2 5 | 2 13 1 1 | 16 53 | (+) 2824 | 0.004291 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003799 | | 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007268 | | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.017530 | | 1 5 3 5 | 5 12 1 1 | 22 52 | (-) 2776 | -0.004020 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.012718 | | 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.003667 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | -0.005376 | | 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | 0.008206 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | -0.007805 | | 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | 0.007440 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.004280 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.005391 | | 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.009552 | | 7 5 5 5 | 6 14 1 1 | 36 54 | (-) 2898 | 0.004156 | | 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004403 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.008372 | | 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.011462 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.007306 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.012345 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.004918 | | 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.003824 | | 5 5 7 5 | 11 12 1 1 | 51 52 | (+) 2805 | -0.004772 | | 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | -0.005159 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.009014 | | 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | 0.009506 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | -0.005114 | | 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | 0.005170 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | -0.004994 | | 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | 0.003758 | | 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | 0.006288 | | 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | 0.004652 | | 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | 0.005436 | | 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | -0.003867 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | -0.003799 | | 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | -0.007268 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | -0.004630 | | 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | 0.005334 | | 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.006882 | | 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.008564 | | 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003968 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.012131 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.005002 | | 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.007164 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | 0.005552 | | 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | 0.006472 | | 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | 0.005508 | | 7 5 1 1 | 1 10 1 2 | 1 24 | (+) 6913 | -0.003797 | | 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.007223 | | 7 5 1 1 | 2 10 1 2 | 2 24 | (-) 6914 | 0.004791 | | 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | -0.007723 | | 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.010672 | | 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.008819 | | 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004493 | | 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.017495 | | 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.010593 | | 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.006635 | | 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | -0.003767 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.004563 | | 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.014240 | | 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | 0.005471 | | 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | 0.005023 | | 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.009081 | | 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | 0.004832 | | 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | -0.008011 | | 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.011219 | | 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.010255 | | 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.004193 | | 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004805 | | 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004668 | | 5 1 3 5 | 6 11 1 1 | 23 53 | (-) 8501 | -0.003911 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.004248 | | 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.006792 | | 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004457 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.003771 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.013748 | | 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | 0.004930 | | 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004224 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.004396 | | 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.011196 | | 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | 0.004892 | | 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.004224 | | 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | -0.005141 | | 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004386 | | 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.004157 | | 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004189 | | 1 2 7 6 | 3 4 1 1 | 44 59 | (-) 8846 | 0.003730 | | 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006739 | | 7 1 2 6 | 2 7 1 1 | 8 45 | (-) 11032 | -0.005170 | | 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | 0.004353 | | 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005097 | | 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.003660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6372 % Double Excitation Contribution (+/-): 0.3272 % / 1.0356 % ||T1||/||T2|| : 8.5077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.883958 | | 3 1 | 1 2 | 8 | | -0.347868 | | 5 7 | 3 1 | 43 | | 0.201491 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.026642 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.025250 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.037166 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.028480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023347 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9853460646 26.8126303436 2 0.9887368299 26.9048977603 3 1.3347275972 36.3197854619 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.731314678040604 @@ 4 2 -197.727923912763288 @@ 4 3 -197.381933145481582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3294 % Double Excitation Contribution : 2.6706 % ||T1||/||T2|| : 6.0369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.691822 | | 7 6 | 1 1 | 24 | | -0.691822 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.039376 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.039376 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039376 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.039376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.032684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0292 % Double Excitation Contribution : 2.9708 % ||T1||/||T2|| : 5.7150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.691971 | | 7 6 | 1 1 | 24 | | 0.691971 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.047292 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.041732 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.041733 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.047292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8778 % Double Excitation Contribution : 5.1222 % ||T1||/||T2|| : 4.3038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.684987 | | 3 2 | 1 1 | 7 | | 0.684989 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.064533 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.052224 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.052224 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.064533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194811 Printed all double excitations greater than 0.045264 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9621913526 26.1825585779 2 0.9856262330 26.8202541125 3 1.3234515357 36.0129482223 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.754469390086854 @@ 4 2 -197.731034509679461 @@ 4 3 -197.393209206901332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2187 % Double Excitation Contribution (+/-): 0.1924 % / 0.5890 % ||T1||/||T2|| : 11.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.694635 | | 7 6 | 1 1 | 24 | | 0.694635 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018442 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1031 % Double Excitation Contribution (+/-): 0.2030 % / 0.6938 % ||T1||/||T2|| : 10.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.698241 | | 7 6 | 1 1 | 24 | | -0.698241 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.022455 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5643 % Double Excitation Contribution (+/-): 0.3398 % / 1.0960 % ||T1||/||T2|| : 8.2856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.693586 | | 3 2 | 1 1 | 7 | | 0.693541 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.026748 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.026750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023964 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7644433134 20.8015607075 2 0.8110436969 22.0696216486 3 1.1268605504 30.6634353883 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.952217429248236 @@ 5 2 -197.905617045698989 @@ 5 3 -197.589800192228097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2005 % Double Excitation Contribution : 2.7995 % ||T1||/||T2|| : 5.8924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.695725 | | 3 7 | 1 1 | 63 | | -0.695725 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.050310 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.045384 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.050310 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.045384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9766 % Double Excitation Contribution : 3.0234 % ||T1||/||T2|| : 5.6635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.692335 | | 3 7 | 1 1 | 63 | | 0.692335 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.049813 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.035262 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.043339 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.035262 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.049813 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6472 % Double Excitation Contribution : 3.3528 % ||T1||/||T2|| : 5.3689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.966040 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.050903 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.060217 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.045545 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.045545 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.049050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036621 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7153425232 19.4654602405 2 0.7463487657 20.3091830193 3 1.0901220550 29.6637300756 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.001318219440350 @@ 5 2 -197.970311976895800 @@ 5 3 -197.626538687595456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2761 % Double Excitation Contribution (+/-): 0.2365 % / 0.4874 % ||T1||/||T2|| : 11.7105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.696524 | | 3 7 | 1 1 | 63 | | 0.696524 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019548 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1759 % Double Excitation Contribution (+/-): 0.2082 % / 0.6159 % ||T1||/||T2|| : 10.9703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.701633 | | 3 7 | 1 1 | 63 | | 0.701633 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.018342 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020032 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.018342 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0236 % Double Excitation Contribution (+/-): 0.2887 % / 0.6876 % ||T1||/||T2|| : 10.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.965492 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.023909 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.020045 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.022824 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.020045 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.022824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019762 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6754457973 18.3798151032 2 0.8409244087 22.8827171758 3 1.2017397052 32.7010008393 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.041214945344620 @@ 6 2 -197.875736333974885 @@ 6 3 -197.514921037413586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0205 % Double Excitation Contribution : 2.9795 % ||T1||/||T2|| : 5.7064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.974743 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.040868 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.041678 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.034909 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.062814 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.045296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7817 % Double Excitation Contribution : 3.2183 % ||T1||/||T2|| : 5.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.969166 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.067954 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051219 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037028 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040730 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.036549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9202 % Double Excitation Contribution : 5.0798 % ||T1||/||T2|| : 4.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.953831 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.062734 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.053967 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.084123 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.050976 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.061741 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.048622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045077 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6566326403 17.8678830602 2 0.8309798205 22.6121111663 3 1.1754254670 31.9849539933 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.060028102334257 @@ 6 2 -197.885680922144729 @@ 6 3 -197.541235275619442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1196 % Double Excitation Contribution (+/-): 0.2394 % / 0.6410 % ||T1||/||T2|| : 10.6105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.988438 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022129 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027689 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.023411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.2352 % / 0.7149 % ||T1||/||T2|| : 10.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.983880 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030747 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.020424 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026365 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4128 % Double Excitation Contribution (+/-): 0.3867 % / 1.2005 % ||T1||/||T2|| : 7.8743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.950285 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.032766 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.026132 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.027570 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.040489 | | 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.029699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025197 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6754457973 18.3798151032 2 0.8409244087 22.8827171758 3 1.2017397052 32.7010008393 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.041214945344620 @@ 7 2 -197.875736333974885 @@ 7 3 -197.514921037413586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0205 % Double Excitation Contribution : 2.9795 % ||T1||/||T2|| : 5.7064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.974743 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.040868 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.034909 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.041678 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.045296 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.062814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7817 % Double Excitation Contribution : 3.2183 % ||T1||/||T2|| : 5.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.969166 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037028 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040730 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.036549 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051219 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9202 % Double Excitation Contribution : 5.0798 % ||T1||/||T2|| : 4.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.953831 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.062734 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.084123 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.053967 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.050976 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.048622 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.061741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045077 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6566326403 17.8678830602 2 0.8309798205 22.6121111663 3 1.1754254670 31.9849539933 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.060028102334257 @@ 7 2 -197.885680922144729 @@ 7 3 -197.541235275619442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1196 % Double Excitation Contribution (+/-): 0.2394 % / 0.6410 % ||T1||/||T2|| : 10.6105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.988438 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022129 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.023411 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.2352 % / 0.7149 % ||T1||/||T2|| : 10.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.983880 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.020424 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021063 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026365 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4128 % Double Excitation Contribution (+/-): 0.3867 % / 1.2005 % ||T1||/||T2|| : 7.8743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.950285 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.032766 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.026132 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.040489 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.027570 | | 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.029699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025197 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7644433295 20.8015611457 2 0.7671305259 20.8746834784 3 1.5602258388 42.4559047536 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.952217413145263 @@ 8 2 -197.949530216778555 @@ 8 3 -197.156434903853665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2005 % Double Excitation Contribution : 2.7995 % ||T1||/||T2|| : 5.8924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.695725 | | 3 6 | 1 1 | 24 | | 0.695725 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.041459 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.034376 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.034376 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.041459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3310 % Double Excitation Contribution : 2.6690 % ||T1||/||T2|| : 6.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.696004 | | 3 6 | 1 1 | 24 | | 0.696004 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040934 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.033006 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.033006 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.040934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.032674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9904 % Double Excitation Contribution : 5.0096 % ||T1||/||T2|| : 4.3545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.687807 | | 7 2 | 1 1 | 7 | | 0.687809 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.059857 | | 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.059857 | | 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | -0.046274 | | 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | -0.046274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044764 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7463489780 20.3091887939 2 0.7687238848 20.9180409801 3 1.5473493728 42.1055182904 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.970311764684510 @@ 8 2 -197.947936857861038 @@ 8 3 -197.169311369836208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1759 % Double Excitation Contribution (+/-): 0.2082 % / 0.6158 % ||T1||/||T2|| : 10.9705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.701633 | | 3 6 | 1 1 | 24 | | 0.701633 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019714 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1034 % Double Excitation Contribution (+/-): 0.2275 % / 0.6691 % ||T1||/||T2|| : 10.5136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.702320 | | 3 6 | 1 1 | 24 | | 0.702320 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019948 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.019948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4555 % Double Excitation Contribution (+/-): 0.3381 % / 1.2064 % ||T1||/||T2|| : 7.9840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.699442 | | 7 2 | 1 1 | 7 | | 0.699439 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.030852 | | 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.030852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024856 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -198.7166607426410962 Iter. 1: Coupled cluster CC3 energy : -198.7268217306755673 Iter. 2: Coupled cluster CC3 energy : -198.7266447335828445 Iter. 3: Coupled cluster CC3 energy : -198.7267531278546073 Iter. 4: Coupled cluster CC3 energy : -198.7267709574523451 Iter. 5: Coupled cluster CC3 energy : -198.7267682484975069 Iter. 6: Coupled cluster CC3 energy : -198.7267683127191447 Iter. 7: Coupled cluster CC3 energy : -198.7267683571556347 Iter. 8: Coupled cluster CC3 energy : -198.7267683433507557 Iter. 9: Coupled cluster CC3 energy : -198.7267683424433358 CC3 energy converged to within 0.10D-07 is -198.726768342443 Final 2-norm of the CC vector function: 5.41666075D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2330905829 Total RSTAR energy: -198.7166607426 Total CC3 energy: -198.7267683424 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.230020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9905916432 26.9553697990 2 1.0898425530 29.6561244381 3 1.2302728838 33.4774281237 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.736176699217538 @@ 1 2 -197.636925789441364 @@ 1 3 -197.496495458660718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0173 % Double Excitation Contribution : 2.9827 % ||T1||/||T2|| : 5.7032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.691831 | | 7 7 | 1 1 | 62 | | 0.691831 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037232 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037232 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050863 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0751 % Double Excitation Contribution : 3.9249 % ||T1||/||T2|| : 4.9475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.208296 | | 6 6 | 1 1 | 55 | | 0.651238 | | 7 7 | 1 1 | 62 | | 0.651238 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049559 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.072347 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9523 % Double Excitation Contribution : 4.0477 % ||T1||/||T2|| : 4.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.938296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.044043 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.053137 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.053137 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.052245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195910 Printed all double excitations greater than 0.040238 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= 1.230273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990592 26.955381 2 1.089843 29.656141 3 1.230273 33.477441 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.496494981423268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0173 % Double Excitation Contribution : 2.9827 % ||T1||/||T2|| : 5.7032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.691831 | | 7 7 | 1 1 | 62 | | 0.691831 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037232 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037232 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050863 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0751 % Double Excitation Contribution : 3.9249 % ||T1||/||T2|| : 4.9475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.208296 | | 6 6 | 1 1 | 55 | | 0.651238 | | 7 7 | 1 1 | 62 | | 0.651238 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049559 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.072346 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9523 % Double Excitation Contribution : 4.0477 % ||T1||/||T2|| : 4.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.938296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.044043 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.053137 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.053137 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.052245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195910 Printed all double excitations greater than 0.040238 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= 1.089843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990451 26.951547 2 1.089647 29.650806 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= 1.089647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990451 26.951539 2 1.089647 29.650794 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.637121671684355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0337 % Double Excitation Contribution : 2.9663 % ||T1||/||T2|| : 5.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.691894 | | 7 7 | 1 1 | 62 | | 0.691894 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037119 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037119 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050615 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1067 % Double Excitation Contribution : 3.8933 % ||T1||/||T2|| : 4.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.208158 | | 6 6 | 1 1 | 55 | | 0.651419 | | 7 7 | 1 1 | 62 | | 0.651419 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049266 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.071815 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039463 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.990451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990358 26.949014 Converged root to diff. 0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.736410269050026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0444 % Double Excitation Contribution : 2.9556 % ||T1||/||T2|| : 5.7301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.691934 | | 7 7 | 1 1 | 62 | | 0.691934 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037045 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037045 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050457 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034384 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.164122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9259908041 25.1974915462 2 0.9646438421 26.2492942143 3 1.1655249772 31.7155479600 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.800777538307443 @@ 1 2 -197.762124500300388 @@ 1 3 -197.561243365274777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2640 % Double Excitation Contribution (+/-): 0.3570 % / 0.3790 % ||T1||/||T2|| : 11.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.673693 | | 7 7 | 1 1 | 62 | | 0.673693 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0708 % Double Excitation Contribution (+/-): 0.2274 % / 0.7018 % ||T1||/||T2|| : 10.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.693997 | | 7 7 | 1 1 | 62 | | -0.693997 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.038754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.3237 % / 0.8640 % ||T1||/||T2|| : 9.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.951944 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026768 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026768 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.031181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021796 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= 1.165525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925994 25.197572 2 0.964647 26.249377 3 1.165529 31.715644 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.561239833343308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2640 % Double Excitation Contribution (+/-): 0.3570 % / 0.3790 % ||T1||/||T2|| : 11.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.673692 | | 7 7 | 1 1 | 62 | | 0.673692 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0708 % Double Excitation Contribution (+/-): 0.2274 % / 0.7018 % ||T1||/||T2|| : 10.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.693997 | | 7 7 | 1 1 | 62 | | -0.693997 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.038754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.3237 % / 0.8640 % ||T1||/||T2|| : 9.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.951944 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026768 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026768 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.031181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021796 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= 0.964647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925737 25.190592 2 0.964419 26.243179 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= 0.964419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925737 25.190580 2 0.964419 26.243167 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.762349671507934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2694 % Double Excitation Contribution (+/-): 0.3536 % / 0.3770 % ||T1||/||T2|| : 11.6564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.673721 | | 7 7 | 1 1 | 62 | | 0.673721 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0778 % Double Excitation Contribution (+/-): 0.2258 % / 0.6964 % ||T1||/||T2|| : 10.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.694031 | | 7 7 | 1 1 | 62 | | -0.694031 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.038463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019206 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.925737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925697 25.189497 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.801071336672095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2703 % Double Excitation Contribution (+/-): 0.3530 % / 0.3766 % ||T1||/||T2|| : 11.6641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.673725 | | 7 7 | 1 1 | 62 | | 0.673725 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017084 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.254479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6322537674 17.2045001829 2 1.0326590753 28.1000828560 3 1.2535966432 34.1120999033 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.094514575044570 @@ 2 2 -197.694109267139282 @@ 2 3 -197.473171699210781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1913 % Double Excitation Contribution : 3.8087 % ||T1||/||T2|| : 5.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.969954 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043918 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058192 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074845 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.041410 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8405 % Double Excitation Contribution : 3.1595 % ||T1||/||T2|| : 5.5363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.937780 | | 5 6 | 3 1 | 40 | | -0.237500 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.052890 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.039748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3299 % Double Excitation Contribution : 6.6701 % ||T1||/||T2|| : 3.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.942486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.056108 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.069009 | | 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.055069 | | 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.058193 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.103321 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.070127 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.082614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051653 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= 1.253597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632251 17.204438 2 1.032659 28.100090 3 1.253596 34.112074 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.473172647277778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1912 % Double Excitation Contribution : 3.8088 % ||T1||/||T2|| : 5.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.969954 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043918 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058192 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074845 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.041410 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8405 % Double Excitation Contribution : 3.1595 % ||T1||/||T2|| : 5.5363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.937781 | | 5 6 | 3 1 | 40 | | -0.237500 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.052890 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.039748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3299 % Double Excitation Contribution : 6.6701 % ||T1||/||T2|| : 3.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.942486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.056108 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.069009 | | 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.055069 | | 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.058193 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.103321 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.070127 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.082614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051653 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= 1.032659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631844 17.193340 2 1.032781 28.103399 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= 1.032781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631844 17.193347 2 1.032781 28.103398 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.693987445973505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2431 % Double Excitation Contribution : 3.7569 % ||T1||/||T2|| : 5.0614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.970258 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043525 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057762 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.073952 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.041027 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8706 % Double Excitation Contribution : 3.1294 % ||T1||/||T2|| : 5.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.938012 | | 5 6 | 3 1 | 40 | | -0.237382 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.052030 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.038973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035380 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631267 17.177642 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631266 17.177615 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.095502587951586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3203 % Double Excitation Contribution : 3.6797 % ||T1||/||T2|| : 5.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.970713 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.042932 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057111 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.072633 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040445 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.059329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038365 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.214356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5996164765 16.3163943198 2 0.9758412593 26.5539914356 3 1.2136100674 33.0240098251 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.127151865976401 @@ 2 2 -197.750927083113339 @@ 2 3 -197.513158275042059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8458 % Double Excitation Contribution (+/-): 0.3138 % / 0.8404 % ||T1||/||T2|| : 9.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.969620 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.036695 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026132 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9865 % Double Excitation Contribution (+/-): 0.2406 % / 0.7728 % ||T1||/||T2|| : 9.8829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.933648 | | 5 6 | 3 1 | 40 | | -0.246153 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.023112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9065 % Double Excitation Contribution (+/-): 0.4777 % / 1.6158 % ||T1||/||T2|| : 6.8386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.889366 | | 2 1 | 1 2 | 8 | | -0.327396 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.032544 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.061033 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032320 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.032424 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.041212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 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= 1.213610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599614 16.316318 2 0.975841 26.553980 3 1.213608 33.023953 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.513160347134544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8458 % Double Excitation Contribution (+/-): 0.3138 % / 0.8404 % ||T1||/||T2|| : 9.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.969621 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.036695 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026132 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9865 % Double Excitation Contribution (+/-): 0.2406 % / 0.7728 % ||T1||/||T2|| : 9.8829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.933649 | | 5 6 | 3 1 | 40 | | -0.246154 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.023111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9065 % Double Excitation Contribution (+/-): 0.4777 % / 1.6158 % ||T1||/||T2|| : 6.8386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.889367 | | 2 1 | 1 2 | 8 | | -0.327396 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.032544 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.061033 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032320 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.032424 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.041212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599185 16.304663 2 0.975942 26.556736 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599186 16.304672 2 0.975942 26.556737 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.750826186051967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8624 % Double Excitation Contribution (+/-): 0.3091 % / 0.8285 % ||T1||/||T2|| : 9.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.969801 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.036233 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025690 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9973 % Double Excitation Contribution (+/-): 0.2380 % / 0.7648 % ||T1||/||T2|| : 9.9361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.933840 | | 5 6 | 3 1 | 40 | | -0.246128 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.022661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020027 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598652 16.290148 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598651 16.290111 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.128117770930629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8843 % Double Excitation Contribution (+/-): 0.3029 % / 0.8128 % ||T1||/||T2|| : 9.4141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.970025 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.035620 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025116 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021126 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.254479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6322537674 17.2045001829 2 1.0326590753 28.1000828560 3 1.2535966432 34.1120999033 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.094514575044570 @@ 3 2 -197.694109267139282 @@ 3 3 -197.473171699210781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1913 % Double Excitation Contribution : 3.8087 % ||T1||/||T2|| : 5.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.969954 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058192 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061562 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074845 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.041410 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8405 % Double Excitation Contribution : 3.1595 % ||T1||/||T2|| : 5.5363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.937780 | | 5 7 | 3 1 | 43 | | -0.237500 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.039748 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.052890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3299 % Double Excitation Contribution : 6.6701 % ||T1||/||T2|| : 3.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.942486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.056108 | | 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.055069 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.069009 | | 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.058193 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.082614 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.103321 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.070127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051653 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= 1.253597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632251 17.204438 2 1.032659 28.100090 3 1.253596 34.112074 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.473172647277750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1912 % Double Excitation Contribution : 3.8088 % ||T1||/||T2|| : 5.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.969954 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058192 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061562 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074845 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.041410 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8405 % Double Excitation Contribution : 3.1595 % ||T1||/||T2|| : 5.5363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.937781 | | 5 7 | 3 1 | 43 | | -0.237500 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.039748 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.052890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3299 % Double Excitation Contribution : 6.6701 % ||T1||/||T2|| : 3.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.942486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.056108 | | 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.055069 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.069009 | | 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.058193 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.082614 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.103321 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.070127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051653 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= 1.032659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631844 17.193340 2 1.032781 28.103399 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= 1.032781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631844 17.193347 2 1.032781 28.103398 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.693987445973505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2431 % Double Excitation Contribution : 3.7569 % ||T1||/||T2|| : 5.0614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.970258 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057762 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060659 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.073952 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.041027 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8706 % Double Excitation Contribution : 3.1294 % ||T1||/||T2|| : 5.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.938012 | | 5 7 | 3 1 | 43 | | -0.237382 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.038973 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.052030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035380 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631267 17.177642 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631266 17.177615 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.095502587951586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3203 % Double Excitation Contribution : 3.6797 % ||T1||/||T2|| : 5.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.970713 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057111 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.059329 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.072633 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040445 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.042932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038365 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.214356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5996164765 16.3163943198 2 0.9758412593 26.5539914356 3 1.2136100674 33.0240098251 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.127151865976401 @@ 3 2 -197.750927083113339 @@ 3 3 -197.513158275042059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8458 % Double Excitation Contribution (+/-): 0.3138 % / 0.8404 % ||T1||/||T2|| : 9.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.969620 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029542 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.036695 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9865 % Double Excitation Contribution (+/-): 0.2406 % / 0.7728 % ||T1||/||T2|| : 9.8829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.933648 | | 5 7 | 3 1 | 43 | | -0.246153 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.023112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9065 % Double Excitation Contribution (+/-): 0.4777 % / 1.6158 % ||T1||/||T2|| : 6.8386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.889366 | | 3 1 | 1 2 | 8 | | -0.327396 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.032544 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.041212 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.061033 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032320 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.032424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 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= 1.213610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599614 16.316318 2 0.975841 26.553980 3 1.213608 33.023953 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.513160347134544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8458 % Double Excitation Contribution (+/-): 0.3138 % / 0.8404 % ||T1||/||T2|| : 9.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.969621 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029542 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.036695 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9865 % Double Excitation Contribution (+/-): 0.2406 % / 0.7728 % ||T1||/||T2|| : 9.8829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.933649 | | 5 7 | 3 1 | 43 | | -0.246154 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.023111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9065 % Double Excitation Contribution (+/-): 0.4777 % / 1.6158 % ||T1||/||T2|| : 6.8386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.889367 | | 3 1 | 1 2 | 8 | | -0.327396 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.032544 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.041212 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.061033 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032320 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.032424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028938 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599185 16.304663 2 0.975942 26.556736 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599186 16.304672 2 0.975942 26.556737 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.750826186051967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8624 % Double Excitation Contribution (+/-): 0.3091 % / 0.8285 % ||T1||/||T2|| : 9.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.969801 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029110 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.036233 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9973 % Double Excitation Contribution (+/-): 0.2380 % / 0.7648 % ||T1||/||T2|| : 9.9361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.933840 | | 5 7 | 3 1 | 43 | | -0.246128 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.022661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020027 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598652 16.290148 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598651 16.290111 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.128117770930629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8843 % Double Excitation Contribution (+/-): 0.3029 % / 0.8128 % ||T1||/||T2|| : 9.4141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.970025 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028543 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.035620 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021126 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.334728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9876956130 26.8765648074 2 0.9907066071 26.9584981244 3 1.3328720438 36.2692932875 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.739072729461043 @@ 4 2 -197.736061735371777 @@ 4 3 -197.393896298609008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8025 % Double Excitation Contribution : 3.1975 % ||T1||/||T2|| : 5.5022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.689847 | | 7 6 | 1 1 | 24 | | -0.689847 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045630 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045630 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045630 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4147 % Double Excitation Contribution : 3.5853 % ||T1||/||T2|| : 5.1857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.689678 | | 7 6 | 1 1 | 24 | | 0.689678 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.053582 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048235 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048235 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.053582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2051 % Double Excitation Contribution : 8.7949 % ||T1||/||T2|| : 3.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.671521 | | 3 2 | 1 1 | 7 | | 0.671522 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.086903 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.094544 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.091926 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.091926 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.094544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 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= 1.332872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.987693 26.876484 2 0.990704 26.958424 3 1.332872 36.269302 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.393895964815357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8025 % Double Excitation Contribution : 3.1975 % ||T1||/||T2|| : 5.5022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.689847 | | 7 6 | 1 1 | 24 | | -0.689847 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045630 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045630 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045630 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4147 % Double Excitation Contribution : 3.5853 % ||T1||/||T2|| : 5.1857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.689678 | | 7 6 | 1 1 | 24 | | 0.689678 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.053582 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048235 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048235 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.053582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2051 % Double Excitation Contribution : 8.7949 % ||T1||/||T2|| : 3.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.671522 | | 3 2 | 1 1 | 7 | | 0.671522 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.086903 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.094544 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.091926 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.091926 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.094544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 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= 0.990704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.987309 26.866045 2 0.990360 26.949062 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= 0.990360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.987309 26.866033 2 0.990359 26.949051 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 -197.736408916365775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8472 % Double Excitation Contribution : 3.1528 % ||T1||/||T2|| : 5.5423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.690017 | | 7 6 | 1 1 | 24 | | -0.690017 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045045 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045045 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045045 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4682 % Double Excitation Contribution : 3.5318 % ||T1||/||T2|| : 5.2263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.689876 | | 7 6 | 1 1 | 24 | | 0.689876 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.052982 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.047630 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.047630 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.052982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196436 Printed all double excitations greater than 0.037586 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.987309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.987305 26.865926 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.739463713253770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8472 % Double Excitation Contribution : 3.1528 % ||T1||/||T2|| : 5.5423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.690017 | | 7 6 | 1 1 | 24 | | -0.690017 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045045 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045045 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045045 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035512 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.323452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9648435356 26.2547281504 2 0.9880306178 26.8856807517 3 1.3235125998 36.0146098590 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.761924806818996 @@ 4 2 -197.738737724661348 @@ 4 3 -197.403255742676635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0644 % Double Excitation Contribution (+/-): 0.2289 % / 0.7067 % ||T1||/||T2|| : 10.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.693973 | | 7 6 | 1 1 | 24 | | 0.693973 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021482 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.2441 % / 0.8467 % ||T1||/||T2|| : 9.5222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.697480 | | 7 6 | 1 1 | 24 | | -0.697480 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.025644 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.025644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9171 % Double Excitation Contribution (+/-): 0.4386 % / 1.6444 % ||T1||/||T2|| : 6.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.691193 | | 3 2 | 1 1 | 7 | | 0.691168 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.043788 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.043790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028865 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= 1.323513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964844 26.254732 2 0.988031 26.885685 3 1.323513 36.014615 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.403255550821655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0644 % Double Excitation Contribution (+/-): 0.2289 % / 0.7067 % ||T1||/||T2|| : 10.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.693973 | | 7 6 | 1 1 | 24 | | 0.693973 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021482 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.2441 % / 0.8467 % ||T1||/||T2|| : 9.5222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.697480 | | 7 6 | 1 1 | 24 | | -0.697480 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.025644 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.025644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9171 % Double Excitation Contribution (+/-): 0.4386 % / 1.6444 % ||T1||/||T2|| : 6.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.691193 | | 3 2 | 1 1 | 7 | | 0.691168 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.043788 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.043790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028865 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= 0.988031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964445 26.243875 2 0.987665 26.875733 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= 0.987665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964444 26.243855 2 0.987664 26.875712 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 -197.739104062719491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.2261 % / 0.6969 % ||T1||/||T2|| : 10.3608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.694029 | | 7 6 | 1 1 | 24 | | 0.694029 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021199 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9256 % Double Excitation Contribution (+/-): 0.2408 % / 0.8336 % ||T1||/||T2|| : 9.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.697541 | | 7 6 | 1 1 | 24 | | -0.697541 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.025343 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.025343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020731 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964423 26.243282 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.762345462346957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0778 % Double Excitation Contribution (+/-): 0.2259 % / 0.6963 % ||T1||/||T2|| : 10.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.694031 | | 7 6 | 1 1 | 24 | | 0.694031 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021186 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019206 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.126861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7666791788 20.8624017001 2 0.8132049389 22.1284320341 3 1.1286289408 30.7115557392 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.960089163644682 @@ 5 2 -197.913563403532663 @@ 5 3 -197.598139401620557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6431 % Double Excitation Contribution : 3.3569 % ||T1||/||T2|| : 5.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.693685 | | 3 7 | 1 1 | 63 | | -0.693685 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036866 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055831 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050976 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055831 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036866 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3248 % Double Excitation Contribution : 3.6752 % ||T1||/||T2|| : 5.1195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.690069 | | 3 7 | 1 1 | 63 | | 0.690069 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055913 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.040719 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.049224 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.040719 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055913 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.049224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7963 % Double Excitation Contribution : 4.2037 % ||T1||/||T2|| : 4.7737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.961657 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.057691 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.065300 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.055584 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.055584 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041006 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= 1.128629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766682 20.862482 2 0.813209 22.128533 3 1.128633 30.711656 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.598135711675894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6431 % Double Excitation Contribution : 3.3569 % ||T1||/||T2|| : 5.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.693685 | | 3 7 | 1 1 | 63 | | -0.693685 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036866 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055831 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050976 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055831 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036866 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3248 % Double Excitation Contribution : 3.6752 % ||T1||/||T2|| : 5.1195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.690069 | | 3 7 | 1 1 | 63 | | 0.690069 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055913 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.040719 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.049224 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.040719 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055913 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.049224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7963 % Double Excitation Contribution : 4.2037 % ||T1||/||T2|| : 4.7737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.961657 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.057691 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.065300 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.055584 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.055584 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041006 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= 0.813209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766318 20.852583 2 0.812740 22.115771 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= 0.812740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766318 20.852565 2 0.812739 22.115749 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 -197.914029507024253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6871 % Double Excitation Contribution : 3.3129 % ||T1||/||T2|| : 5.4023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.693845 | | 3 7 | 1 1 | 63 | | -0.693845 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055392 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050497 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055392 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3774 % Double Excitation Contribution : 3.6226 % ||T1||/||T2|| : 5.1579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.690262 | | 3 7 | 1 1 | 63 | | 0.690262 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055415 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.040240 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.048703 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.040240 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055415 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.048703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038066 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.766318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766275 20.851405 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.960493279792729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6927 % Double Excitation Contribution : 3.3073 % ||T1||/||T2|| : 5.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.693866 | | 3 7 | 1 1 | 63 | | -0.693866 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055335 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050445 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055335 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036372 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.090122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7185847504 19.5536857317 2 0.7489816245 20.3808267493 3 1.0923330474 29.7238942392 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.008183592002155 @@ 5 2 -197.977786717985879 @@ 5 3 -197.634435295000031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1273 % Double Excitation Contribution (+/-): 0.2853 % / 0.5875 % ||T1||/||T2|| : 10.6575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.696010 | | 3 7 | 1 1 | 63 | | 0.696010 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022835 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0039 % Double Excitation Contribution (+/-): 0.2523 % / 0.7438 % ||T1||/||T2|| : 9.9697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.700977 | | 3 7 | 1 1 | 63 | | 0.700977 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.020823 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023513 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.020823 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7754 % Double Excitation Contribution (+/-): 0.3711 % / 0.8535 % ||T1||/||T2|| : 8.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.964174 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.025880 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.024567 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.027539 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.024567 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.027539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022132 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= 1.092333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718590 19.553838 2 0.748987 20.380981 3 1.092340 29.724072 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.634428763162560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1273 % Double Excitation Contribution (+/-): 0.2853 % / 0.5875 % ||T1||/||T2|| : 10.6575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.696010 | | 3 7 | 1 1 | 63 | | 0.696010 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022835 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0039 % Double Excitation Contribution (+/-): 0.2523 % / 0.7438 % ||T1||/||T2|| : 9.9697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.700977 | | 3 7 | 1 1 | 63 | | 0.700977 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.020823 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023513 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.020823 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7754 % Double Excitation Contribution (+/-): 0.3711 % / 0.8535 % ||T1||/||T2|| : 8.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.964174 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.025880 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.024567 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.027539 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.024567 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.027539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022132 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= 0.748987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718121 19.541067 2 0.748561 20.369381 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= 0.748561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718120 19.541043 2 0.748560 20.369356 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.978208243624920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1399 % Double Excitation Contribution (+/-): 0.2811 % / 0.5790 % ||T1||/||T2|| : 10.7363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.696056 | | 3 7 | 1 1 | 63 | | 0.696056 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022526 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0184 % Double Excitation Contribution (+/-): 0.2486 % / 0.7330 % ||T1||/||T2|| : 10.0438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.701031 | | 3 7 | 1 1 | 63 | | 0.701031 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.020602 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023186 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.020602 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019815 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.718120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718087 19.540140 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.008681405558690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1409 % Double Excitation Contribution (+/-): 0.2808 % / 0.5783 % ||T1||/||T2|| : 10.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.696060 | | 3 7 | 1 1 | 63 | | 0.696060 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022506 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018538 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.201740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6775760328 18.4377817593 2 0.8431612096 22.9435836250 3 1.2001638255 32.6581189700 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.049192309668854 @@ 6 2 -197.883607132856582 @@ 6 3 -197.526604516964284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3577 % Double Excitation Contribution : 3.6423 % ||T1||/||T2|| : 5.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.971624 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.046127 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046849 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.040288 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.073358 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.054663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9959 % Double Excitation Contribution : 4.0041 % ||T1||/||T2|| : 4.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.965465 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.078947 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.061476 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042036 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046029 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195955 Printed all double excitations greater than 0.040020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1637 % Double Excitation Contribution : 7.8363 % ||T1||/||T2|| : 3.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.939197 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.069778 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.091227 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.134595 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.057699 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.074736 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.060362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055987 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= 1.200164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677573 18.437697 2 0.843158 22.943499 3 1.200163 32.658089 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.526605607049561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3577 % Double Excitation Contribution : 3.6423 % ||T1||/||T2|| : 5.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.971624 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.046127 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046849 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.040288 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.073358 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.054663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9959 % Double Excitation Contribution : 4.0041 % ||T1||/||T2|| : 4.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.965465 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.078947 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.061476 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042036 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046029 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195955 Printed all double excitations greater than 0.040020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1637 % Double Excitation Contribution : 7.8363 % ||T1||/||T2|| : 3.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.939197 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.069778 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.091227 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.134595 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.057699 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.074736 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.060362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055987 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= 0.843158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677094 18.424675 2 0.842697 22.930947 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= 0.842697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677094 18.424655 2 0.842696 22.930927 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 -197.884072250501845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4186 % Double Excitation Contribution : 3.5814 % ||T1||/||T2|| : 5.1887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.971912 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.045663 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046356 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.039759 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.072287 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.053658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0705 % Double Excitation Contribution : 3.9295 % ||T1||/||T2|| : 4.9446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.965818 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.077842 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.060398 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.041593 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.045524 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196031 Printed all double excitations greater than 0.039646 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676914 18.419774 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.676914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676914 18.419767 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 -198.049854350464301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4431 % Double Excitation Contribution : 3.5569 % ||T1||/||T2|| : 5.2071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.972032 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.045473 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046164 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.039553 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.071857 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.053259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037720 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.175425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6593421831 17.9416134711 2 0.8339095275 22.6918325492 3 1.1742359136 31.9525845986 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.067426159308951 @@ 6 2 -197.892858814943139 @@ 6 3 -197.552532428823895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9181 % Double Excitation Contribution (+/-): 0.2945 % / 0.7874 % ||T1||/||T2|| : 9.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.987479 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025196 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032604 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021407 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8139 % Double Excitation Contribution (+/-): 0.2943 % / 0.8919 % ||T1||/||T2|| : 9.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.982807 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.036113 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.025075 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.031468 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5618 % Double Excitation Contribution (+/-): 0.5569 % / 1.8813 % ||T1||/||T2|| : 6.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.945622 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.037067 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.046369 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.064477 | | 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.036317 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.032452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 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= 1.174236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659339 17.941514 2 0.833906 22.691728 3 1.174232 31.952478 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.552536341704041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9181 % Double Excitation Contribution (+/-): 0.2945 % / 0.7874 % ||T1||/||T2|| : 9.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.987479 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025196 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032604 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021407 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8139 % Double Excitation Contribution (+/-): 0.2943 % / 0.8919 % ||T1||/||T2|| : 9.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.982807 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.036114 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.025075 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.031468 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5618 % Double Excitation Contribution (+/-): 0.5569 % / 1.8813 % ||T1||/||T2|| : 6.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.945623 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.037067 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.046369 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.064477 | | 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.036317 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.032452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 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= 0.833906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.658841 17.927977 2 0.833415 22.678369 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= 0.833415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.658840 17.927944 2 0.833413 22.678333 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.893354896807097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9357 % Double Excitation Contribution (+/-): 0.2898 % / 0.7745 % ||T1||/||T2|| : 9.6413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.987561 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024921 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032119 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020973 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8354 % Double Excitation Contribution (+/-): 0.2889 % / 0.8757 % ||T1||/||T2|| : 9.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.982905 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.035591 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024590 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.030964 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021583 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.658840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.658629 17.922217 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.658629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.658629 17.922204 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 -198.068139456614119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9434 % Double Excitation Contribution (+/-): 0.2877 % / 0.7689 % ||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 6 | 1 1 | 39 | | 0.987599 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024798 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.031912 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020790 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020558 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.201740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6775760328 18.4377817593 2 0.8431612096 22.9435836250 3 1.2001638255 32.6581189700 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.049192309668854 @@ 7 2 -197.883607132856582 @@ 7 3 -197.526604516964284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3577 % Double Excitation Contribution : 3.6423 % ||T1||/||T2|| : 5.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.971624 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.046127 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.040288 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046849 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.054663 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.073358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9959 % Double Excitation Contribution : 4.0041 % ||T1||/||T2|| : 4.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.965465 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042036 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046029 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040903 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.061476 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.078947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195955 Printed all double excitations greater than 0.040020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1637 % Double Excitation Contribution : 7.8363 % ||T1||/||T2|| : 3.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.939197 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.069778 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.134595 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.091227 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.057699 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.060362 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.074736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055987 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= 1.200164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677573 18.437697 2 0.843158 22.943499 3 1.200163 32.658089 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.526605607049561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3577 % Double Excitation Contribution : 3.6423 % ||T1||/||T2|| : 5.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.971624 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.046127 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.040288 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046849 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.054663 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.073358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9959 % Double Excitation Contribution : 4.0041 % ||T1||/||T2|| : 4.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.965465 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042036 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046029 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040903 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.061476 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.078947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195955 Printed all double excitations greater than 0.040020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1637 % Double Excitation Contribution : 7.8363 % ||T1||/||T2|| : 3.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.939197 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.069778 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.134595 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.091227 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.057699 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.060362 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.074736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055987 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= 0.843158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677094 18.424675 2 0.842697 22.930947 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= 0.842697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677094 18.424655 2 0.842696 22.930927 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 -197.884072250501873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4186 % Double Excitation Contribution : 3.5814 % ||T1||/||T2|| : 5.1887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.971912 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.045663 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.039759 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046356 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.053658 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.072287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0705 % Double Excitation Contribution : 3.9295 % ||T1||/||T2|| : 4.9446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.965818 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.041593 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.045524 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040515 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.060398 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.077842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196031 Printed all double excitations greater than 0.039646 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676914 18.419774 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.676914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676914 18.419767 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 -198.049854350464329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4431 % Double Excitation Contribution : 3.5569 % ||T1||/||T2|| : 5.2071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.972032 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.045473 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.039553 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046164 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.053259 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.071857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037720 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.175425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6593421831 17.9416134711 2 0.8339095275 22.6918325492 3 1.1742359136 31.9525845986 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.067426159308951 @@ 7 2 -197.892858814943139 @@ 7 3 -197.552532428823895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9181 % Double Excitation Contribution (+/-): 0.2945 % / 0.7874 % ||T1||/||T2|| : 9.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.987479 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021407 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025196 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028055 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8139 % Double Excitation Contribution (+/-): 0.2943 % / 0.8919 % ||T1||/||T2|| : 9.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.982807 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.025075 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023790 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.031468 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.036113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5618 % Double Excitation Contribution (+/-): 0.5569 % / 1.8813 % ||T1||/||T2|| : 6.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.945622 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.037067 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.064477 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.032452 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.046369 | | 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.036317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 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= 1.174236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659339 17.941514 2 0.833906 22.691728 3 1.174232 31.952478 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.552536341704041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9181 % Double Excitation Contribution (+/-): 0.2945 % / 0.7874 % ||T1||/||T2|| : 9.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.987479 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021407 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025196 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028055 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8139 % Double Excitation Contribution (+/-): 0.2943 % / 0.8919 % ||T1||/||T2|| : 9.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.982807 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.025075 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023790 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.031468 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.036114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5618 % Double Excitation Contribution (+/-): 0.5569 % / 1.8813 % ||T1||/||T2|| : 6.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.945623 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.037067 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.064477 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.032452 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.046369 | | 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.036317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 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= 0.833906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.658841 17.927977 2 0.833415 22.678369 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= 0.833415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.658840 17.927944 2 0.833413 22.678333 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.893354896807097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9357 % Double Excitation Contribution (+/-): 0.2898 % / 0.7745 % ||T1||/||T2|| : 9.6413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.987561 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020973 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024921 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027589 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8354 % Double Excitation Contribution (+/-): 0.2889 % / 0.8757 % ||T1||/||T2|| : 9.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.982905 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024590 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023542 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.030964 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.035591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021583 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.658840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.658629 17.922217 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.658629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.658629 17.922204 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 -198.068139456614119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9434 % Double Excitation Contribution (+/-): 0.2877 % / 0.7689 % ||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 7 | 1 1 | 42 | | 0.987599 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020790 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024798 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027391 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.031912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020558 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.560226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7673530994 20.8807400138 2 0.7701818984 20.9577155503 3 1.3705312495 37.2940524029 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.959415242995590 @@ 8 2 -197.956586443993388 @@ 8 3 -197.356237092906071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5673 % Double Excitation Contribution : 3.4327 % ||T1||/||T2|| : 5.3039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.693408 | | 3 6 | 1 1 | 24 | | 0.693408 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048586 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.041131 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.041131 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196537 Printed all double excitations greater than 0.037055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7190 % Double Excitation Contribution : 3.2810 % ||T1||/||T2|| : 5.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.693768 | | 3 6 | 1 1 | 24 | | 0.693768 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048159 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039706 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.039706 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.048159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0329 % Double Excitation Contribution : 99.9671 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.010121 | | 2 7 | 2 1 | 32 | | 0.006596 | | 2 7 | 3 1 | 33 | | -0.003936 | | 3 6 | 1 1 | 24 | | 0.010121 | | 3 6 | 2 1 | 25 | | 0.006596 | | 3 6 | 3 1 | 26 | | -0.003936 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.650656 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.650665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.003630 Printed all double excitations greater than 0.199967 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= 1.370531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767027 20.871876 2 0.769843 20.948503 3 1.382404 37.617138 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= 1.382404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767045 20.872368 2 0.769862 20.949018 3 1.381705 37.598096 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= 1.381705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767044 20.872330 2 0.769861 20.948979 3 1.381746 37.599223 Converged root to diff. -0.000041 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.345022279979020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6010 % Double Excitation Contribution : 3.3990 % ||T1||/||T2|| : 5.3311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.693531 | | 3 6 | 1 1 | 24 | | 0.693531 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048157 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.040714 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.040714 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7515 % Double Excitation Contribution : 3.2485 % ||T1||/||T2|| : 5.4574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.693885 | | 3 6 | 1 1 | 24 | | 0.693885 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.047729 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039292 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.039292 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.047729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0337 % Double Excitation Contribution : 99.9663 % ||T1||/||T2|| : 0.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.010208 | | 2 7 | 2 1 | 32 | | 0.006679 | | 2 7 | 3 1 | 33 | | -0.003979 | | 3 6 | 1 1 | 24 | | 0.010208 | | 3 6 | 2 1 | 25 | | 0.006679 | | 3 6 | 3 1 | 26 | | -0.003979 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.648742 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.648751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.003672 Printed all double excitations greater than 0.199966 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= 0.769861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766276 20.851435 2 0.769061 20.927212 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= 0.769061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766275 20.851406 2 0.769060 20.927181 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 -197.957708561775206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6927 % Double Excitation Contribution : 3.3073 % ||T1||/||T2|| : 5.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.693865 | | 3 6 | 1 1 | 24 | | 0.693865 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.047014 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039614 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.039614 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.047014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8396 % Double Excitation Contribution : 3.1604 % ||T1||/||T2|| : 5.5355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.694205 | | 3 6 | 1 1 | 24 | | 0.694205 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.046586 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.038196 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.038196 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035555 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.766275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766271 20.851305 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.960496946778619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6927 % Double Excitation Contribution : 3.3073 % ||T1||/||T2|| : 5.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.693865 | | 3 6 | 1 1 | 24 | | 0.693865 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.047014 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039614 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.039614 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.047014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036372 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.547349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7497527689 20.4018106577 2 0.7718929760 21.0042763396 3 1.3135112600 35.7424595612 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.977015573517434 @@ 8 2 -197.954875366416530 @@ 8 3 -197.413257082398161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9792 % Double Excitation Contribution (+/-): 0.2586 % / 0.7622 % ||T1||/||T2|| : 9.8471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.700886 | | 3 6 | 1 1 | 24 | | 0.700885 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023269 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8801 % Double Excitation Contribution (+/-): 0.2888 % / 0.8311 % ||T1||/||T2|| : 9.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.701488 | | 3 6 | 1 1 | 24 | | 0.701487 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023597 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution (+/-): 19.5676 % / 80.4013 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.010035 | | 2 7 | 2 1 | 32 | | 0.004608 | | 2 7 | 3 1 | 33 | | -0.005293 | | 3 6 | 1 1 | 24 | | -0.010035 | | 3 6 | 2 1 | 25 | | -0.004616 | | 3 6 | 3 1 | 26 | | 0.005293 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.406278 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.580491 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.580492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.003529 Printed all double excitations greater than 0.199969 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.313511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.749322 20.390093 2 0.771483 20.993128 3 1.328642 36.154193 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= 1.328642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.749367 20.391309 2 0.771507 20.993776 3 1.327734 36.129468 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= 1.327734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.749364 20.391236 2 0.771504 20.993701 3 1.327788 36.130959 Converged root to diff. -0.000055 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.398980007001796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9927 % Double Excitation Contribution (+/-): 0.2551 % / 0.7522 % ||T1||/||T2|| : 9.9135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.700936 | | 3 6 | 1 1 | 24 | | 0.700936 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022999 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8947 % Double Excitation Contribution (+/-): 0.2848 % / 0.8205 % ||T1||/||T2|| : 9.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.701541 | | 3 6 | 1 1 | 24 | | 0.701541 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023329 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0327 % Double Excitation Contribution (+/-): 19.1395 % / 80.8277 % ||T1||/||T2|| : 0.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.010328 | | 2 7 | 2 1 | 32 | | 0.004593 | | 2 7 | 3 1 | 33 | | -0.005382 | | 3 6 | 1 1 | 24 | | -0.010328 | | 3 6 | 2 1 | 25 | | -0.004593 | | 3 6 | 3 1 | 26 | | 0.005382 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.399279 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.579769 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.579769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.003618 Printed all double excitations greater than 0.199967 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748585 20.370033 2 0.770787 20.974178 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= 0.770787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748583 20.369991 2 0.770785 20.974136 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 -197.955983020290205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0175 % Double Excitation Contribution (+/-): 0.2488 % / 0.7336 % ||T1||/||T2|| : 10.0392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.701028 | | 3 6 | 1 1 | 24 | | 0.701028 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022507 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9240 % Double Excitation Contribution (+/-): 0.2768 % / 0.7992 % ||T1||/||T2|| : 9.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.701649 | | 3 6 | 1 1 | 24 | | 0.701649 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022801 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020746 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748563 20.369430 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.978205538107147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0184 % Double Excitation Contribution (+/-): 0.2486 % / 0.7330 % ||T1||/||T2|| : 10.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.701031 | | 3 6 | 1 1 | 24 | | 0.701031 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022493 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019815 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.2330905829 Total MP2 energy: -198.7098286737 Total CC2 energy: -198.7117980635 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9885924 | 26.90097 | 216970.945 | 97.78 | | ^1Ag | 2 | 1.0826893 | 29.46148 | 237622.841 | 97.04 | | ^1Ag | 3 | 1.2280123 | 33.41592 | 269517.549 | 97.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9228180 | 25.11116 | 202535.140 | 99.36 | | ^3Ag | 2 | 0.9613871 | 26.16067 | 211000.067 | 99.21 | | ^3Ag | 3 | 1.1637951 | 31.66848 | 255423.501 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6236206 | 16.96958 | 136868.903 | 97.00 | | ^1B3u | 2 | 1.0349943 | 28.16363 | 227155.000 | 97.81 | | ^1B3u | 3 | 1.2534634 | 34.10848 | 275103.424 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5915350 | 16.09649 | 129826.935 | 99.01 | | ^3B3u | 2 | 0.9796375 | 26.65729 | 215005.570 | 99.28 | | ^3B3u | 3 | 1.2152446 | 33.06849 | 266715.350 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6236206 | 16.96958 | 136868.903 | 97.00 | | ^1B2u | 2 | 1.0349943 | 28.16363 | 227155.000 | 97.81 | | ^1B2u | 3 | 1.2534634 | 34.10848 | 275103.424 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5915350 | 16.09649 | 129826.935 | 99.01 | | ^3B2u | 2 | 0.9796375 | 26.65729 | 215005.570 | 99.28 | | ^3B2u | 3 | 1.2152446 | 33.06849 | 266715.350 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9844519 | 26.78830 | 216062.218 | 97.56 | | ^1B1g | 2 | 0.9885924 | 26.90097 | 216970.959 | 97.39 | | ^1B1g | 3 | 1.3343595 | 36.30977 | 292858.054 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9613876 | 26.16069 | 211000.178 | 99.21 | | ^3B1g | 2 | 0.9854732 | 26.81609 | 216286.363 | 99.12 | | ^3B1g | 3 | 1.3208835 | 35.94307 | 289900.411 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7633387 | 20.77150 | 167533.482 | 97.46 | | ^1B1u | 2 | 0.8067636 | 21.95315 | 177064.132 | 97.14 | | ^1B1u | 3 | 1.1215814 | 30.51978 | 246158.664 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7149456 | 19.45466 | 156912.410 | 99.26 | | ^3B1u | 2 | 0.7449959 | 20.27237 | 163507.703 | 99.17 | | ^3B1u | 3 | 1.0870421 | 29.57992 | 238578.167 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6737029 | 18.33239 | 147860.704 | 97.28 | | ^1B2g | 2 | 0.8392376 | 22.83682 | 184191.355 | 97.06 | | ^1B2g | 3 | 1.1963583 | 32.55456 | 262570.291 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6547586 | 17.81689 | 143702.906 | 99.11 | | ^3B2g | 2 | 0.8295385 | 22.57289 | 182062.662 | 99.04 | | ^3B2g | 3 | 1.1710438 | 31.86572 | 257014.396 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6737029 | 18.33239 | 147860.704 | 97.28 | | ^1B3g | 2 | 0.8392376 | 22.83682 | 184191.355 | 97.06 | | ^1B3g | 3 | 1.1963583 | 32.55456 | 262570.291 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6547586 | 17.81689 | 143702.906 | 99.11 | | ^3B3g | 2 | 0.8295385 | 22.57289 | 182062.662 | 99.04 | | ^3B3g | 3 | 1.1710438 | 31.86572 | 257014.396 | 98.48 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7633385 | 20.77150 | 167533.438 | 97.46 | | ^1Au | 2 | 0.7658910 | 20.84095 | 168093.633 | 97.54 | | ^1Au | 3 | 1.5599713 | 42.44898 | 342374.126 | 95.88 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7449969 | 20.27240 | 163507.921 | 99.17 | | ^3Au | 2 | 0.7675675 | 20.88657 | 168461.585 | 99.10 | | ^3Au | 3 | 1.5465101 | 42.08268 | 339419.741 | 98.60 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7232056911 2 ^1Ag -197.6291087284 3 ^1Ag -197.4837857414 1 ^3Ag -197.7889800564 2 ^3Ag -197.7504110120 3 ^3Ag -197.5480029515 1 ^1B3u -198.0881774482 2 ^1B3u -197.6768037176 3 ^1B3u -197.4583346216 1 ^3B3u -198.1202630187 2 ^3B3u -197.7321605983 3 ^3B3u -197.4965535003 1 ^1B2u -198.0881774482 2 ^1B2u -197.6768037176 3 ^1B2u -197.4583346216 1 ^3B2u -198.1202630187 2 ^3B2u -197.7321605983 3 ^3B2u -197.4965535003 1 ^1B1g -197.7273461520 2 ^1B1g -197.7232056248 3 ^1B1g -197.3774385744 1 ^3B1g -197.7504105060 2 ^3B1g -197.7263248727 3 ^3B1g -197.3909145871 1 ^1B1u -197.9484593448 2 ^1B1u -197.9050345116 3 ^1B1u -197.5902166539 1 ^3B1u -197.9968525117 2 ^3B1u -197.9668021462 3 ^3B1u -197.6247559386 1 ^1B2g -198.0380951171 2 ^1B2g -197.8725604904 3 ^1B2g -197.5154397815 1 ^3B2g -198.0570394392 2 ^3B2g -197.8822595325 3 ^3B2g -197.5407542990 1 ^1B3g -198.0380951171 2 ^1B3g -197.8725604904 3 ^1B3g -197.5154397815 1 ^3B3g -198.0570394392 2 ^3B3g -197.8822595325 3 ^3B3g -197.5407542990 1 ^1Au -197.9484595457 2 ^1Au -197.9459071113 3 ^1Au -197.1518267493 1 ^3Au -197.9668011523 2 ^3Au -197.9442305988 3 ^3Au -197.1652879176 Total SCF energy: -198.2330905829 Total RSTAR energy: -198.7117980635 Total CCSD energy: -198.7166607426 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9887370 | 26.90490 | 217002.678 | 97.49 | | ^1Ag | 2 | 1.0887930 | 29.62756 | 238962.434 | 96.90 | | ^1Ag | 3 | 1.2300196 | 33.47054 | 269958.103 | 96.81 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9227883 | 25.11035 | 202528.612 | 99.38 | | ^3Ag | 2 | 0.9621916 | 26.18257 | 211176.648 | 99.22 | | ^3Ag | 3 | 1.1641215 | 31.67736 | 255495.140 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6292513 | 17.12280 | 138104.706 | 96.97 | | ^1B3u | 2 | 1.0335473 | 28.12425 | 226837.408 | 97.36 | | ^1B3u | 3 | 1.2544793 | 34.13612 | 275326.384 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5962085 | 16.22366 | 130852.648 | 99.08 | | ^3B3u | 2 | 0.9766045 | 26.57476 | 214339.917 | 99.16 | | ^3B3u | 3 | 1.2143562 | 33.04431 | 266520.373 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6292513 | 17.12280 | 138104.706 | 96.97 | | ^1B2u | 2 | 1.0335473 | 28.12425 | 226837.408 | 97.36 | | ^1B2u | 3 | 1.2544793 | 34.13612 | 275326.384 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5962085 | 16.22366 | 130852.648 | 99.08 | | ^3B2u | 2 | 0.9766045 | 26.57476 | 214339.917 | 99.16 | | ^3B2u | 3 | 1.2143562 | 33.04431 | 266520.373 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9853461 | 26.81263 | 216258.462 | 97.33 | | ^1B1g | 2 | 0.9887368 | 26.90490 | 217002.649 | 97.03 | | ^1B1g | 3 | 1.3347276 | 36.31979 | 292938.845 | 94.88 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9621914 | 26.18256 | 211176.590 | 99.22 | | ^3B1g | 2 | 0.9856262 | 26.82025 | 216319.952 | 99.10 | | ^3B1g | 3 | 1.3234515 | 36.01295 | 290464.035 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7644433 | 20.80156 | 167775.913 | 97.20 | | ^1B1u | 2 | 0.8110437 | 22.06962 | 178003.515 | 96.98 | | ^1B1u | 3 | 1.1268606 | 30.66344 | 247317.302 | 96.65 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7153425 | 19.46546 | 156999.535 | 99.28 | | ^3B1u | 2 | 0.7463488 | 20.30918 | 163804.619 | 99.18 | | ^3B1u | 3 | 1.0901221 | 29.66373 | 239254.134 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6754458 | 18.37982 | 148243.216 | 97.02 | | ^1B2g | 2 | 0.8409244 | 22.88272 | 184561.573 | 96.78 | | ^1B2g | 3 | 1.2017397 | 32.70100 | 263751.376 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6566326 | 17.86788 | 144114.205 | 99.12 | | ^3B2g | 2 | 0.8309798 | 22.61211 | 182378.988 | 99.05 | | ^3B2g | 3 | 1.1754255 | 31.98495 | 257976.069 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6754458 | 18.37982 | 148243.216 | 97.02 | | ^1B3g | 2 | 0.8409244 | 22.88272 | 184561.573 | 96.78 | | ^1B3g | 3 | 1.2017397 | 32.70100 | 263751.376 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6566326 | 17.86788 | 144114.205 | 99.12 | | ^3B3g | 2 | 0.8309798 | 22.61211 | 182378.988 | 99.05 | | ^3B3g | 3 | 1.1754255 | 31.98495 | 257976.069 | 98.41 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7644433 | 20.80156 | 167775.916 | 97.20 | | ^1Au | 2 | 0.7671305 | 20.87468 | 168365.688 | 97.33 | | ^1Au | 3 | 1.5602258 | 42.45590 | 342429.988 | 94.99 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7463490 | 20.30919 | 163804.665 | 99.18 | | ^3Au | 2 | 0.7687239 | 20.91804 | 168715.390 | 99.10 | | ^3Au | 3 | 1.5473494 | 42.10552 | 339603.930 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7279237804 2 ^1Ag -197.6278677702 3 ^1Ag -197.4866411107 1 ^3Ag -197.7938724778 2 ^3Ag -197.7544691282 3 ^3Ag -197.5525392176 1 ^1B3u -198.0874093948 2 ^1B3u -197.6831134550 3 ^1B3u -197.4621814200 1 ^3B3u -198.1204522054 2 ^3B3u -197.7400562120 3 ^3B3u -197.5023045597 1 ^1B2u -198.0874093948 2 ^1B2u -197.6831134550 3 ^1B2u -197.4621814200 1 ^3B2u -198.1204522054 2 ^3B2u -197.7400562120 3 ^3B2u -197.5023045597 1 ^1B1g -197.7313146780 2 ^1B1g -197.7279239128 3 ^1B1g -197.3819331455 1 ^3B1g -197.7544693901 2 ^3B1g -197.7310345097 3 ^3B1g -197.3932092069 1 ^1B1u -197.9522174292 2 ^1B1u -197.9056170457 3 ^1B1u -197.5898001922 1 ^3B1u -198.0013182194 2 ^3B1u -197.9703119769 3 ^3B1u -197.6265386876 1 ^1B2g -198.0412149453 2 ^1B2g -197.8757363340 3 ^1B2g -197.5149210374 1 ^3B2g -198.0600281023 2 ^3B2g -197.8856809221 3 ^3B2g -197.5412352756 1 ^1B3g -198.0412149453 2 ^1B3g -197.8757363340 3 ^1B3g -197.5149210374 1 ^3B3g -198.0600281023 2 ^3B3g -197.8856809221 3 ^3B3g -197.5412352756 1 ^1Au -197.9522174131 2 ^1Au -197.9495302168 3 ^1Au -197.1564349039 1 ^3Au -197.9703117647 2 ^3Au -197.9479368579 3 ^3Au -197.1693113698 Total SCF energy: -198.2330905829 Total RSTAR energy: -198.7166607426 Total CC3 energy: -198.7267683424 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9903581 | 26.94901 | 217358.471 | 97.04 | | ^1Ag | 2 | 1.0896467 | 29.65079 | 239149.799 | 96.11 | | ^1Ag | 3 | 1.2302734 | 33.47744 | 270013.790 | 95.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9256970 | 25.18950 | 203167.007 | 99.27 | | ^3Ag | 2 | 0.9644187 | 26.24317 | 211665.430 | 99.08 | | ^3Ag | 3 | 1.1655285 | 31.71564 | 255803.938 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6312658 | 17.17761 | 138546.817 | 96.32 | | ^1B3u | 2 | 1.0327809 | 28.10340 | 226669.204 | 96.87 | | ^1B3u | 3 | 1.2535957 | 34.11207 | 275132.451 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5986506 | 16.29011 | 131388.612 | 98.88 | | ^3B3u | 2 | 0.9759422 | 26.55674 | 214194.543 | 99.00 | | ^3B3u | 3 | 1.2136080 | 33.02395 | 266356.165 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6312658 | 17.17761 | 138546.817 | 96.32 | | ^1B2u | 2 | 1.0327809 | 28.10340 | 226669.204 | 96.87 | | ^1B2u | 3 | 1.2535957 | 34.11207 | 275132.451 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5986506 | 16.29011 | 131388.612 | 98.88 | | ^3B2u | 2 | 0.9759422 | 26.55674 | 214194.543 | 99.00 | | ^3B2u | 3 | 1.2136080 | 33.02395 | 266356.165 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9873046 | 26.86593 | 216688.318 | 96.85 | | ^1B1g | 2 | 0.9903594 | 26.94905 | 217358.768 | 96.47 | | ^1B1g | 3 | 1.3328724 | 36.26930 | 292531.671 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9644229 | 26.24328 | 211666.354 | 99.08 | | ^3B1g | 2 | 0.9876643 | 26.87571 | 216767.252 | 98.93 | | ^3B1g | 3 | 1.3235128 | 36.01462 | 290477.479 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7662751 | 20.85141 | 168177.935 | 96.69 | | ^1B1u | 2 | 0.8127388 | 22.11575 | 178375.555 | 96.38 | | ^1B1u | 3 | 1.1286326 | 30.71166 | 247706.228 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7180869 | 19.54014 | 157601.864 | 99.14 | | ^3B1u | 2 | 0.7485601 | 20.36936 | 164289.950 | 99.02 | | ^3B1u | 3 | 1.0923396 | 29.72407 | 239740.824 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6769140 | 18.41977 | 148565.447 | 96.44 | | ^1B2g | 2 | 0.8426961 | 22.93093 | 184950.412 | 96.07 | | ^1B2g | 3 | 1.2001627 | 32.65809 | 263405.272 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6586289 | 17.92220 | 144552.331 | 98.94 | | ^3B2g | 2 | 0.8334134 | 22.67833 | 182913.107 | 98.84 | | ^3B2g | 3 | 1.1742320 | 31.95248 | 257714.133 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6769140 | 18.41977 | 148565.447 | 96.44 | | ^1B3g | 2 | 0.8426961 | 22.93093 | 184950.412 | 96.07 | | ^1B3g | 3 | 1.2001627 | 32.65809 | 263405.272 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6586289 | 17.92220 | 144552.331 | 98.94 | | ^3B3g | 2 | 0.8334134 | 22.67833 | 182913.107 | 98.84 | | ^3B3g | 3 | 1.1742320 | 31.95248 | 257714.133 | 97.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7662714 | 20.85131 | 168177.131 | 96.69 | | ^1Au | 2 | 0.7690598 | 20.92718 | 168789.110 | 96.84 | | ^1Au | 3 | 1.3817461 | 37.59922 | 303258.205 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7485628 | 20.36943 | 164290.544 | 99.02 | | ^3Au | 2 | 0.7707853 | 20.97414 | 169167.823 | 98.92 | | ^3Au | 3 | 1.3277883 | 36.13096 | 291415.853 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7364102691 2 ^1Ag -197.6371216717 3 ^1Ag -197.4964949814 1 ^3Ag -197.8010713367 2 ^3Ag -197.7623496715 3 ^3Ag -197.5612398333 1 ^1B3u -198.0955025880 2 ^1B3u -197.6939874460 3 ^1B3u -197.4731726473 1 ^3B3u -198.1281177709 2 ^3B3u -197.7508261861 3 ^3B3u -197.5131603471 1 ^1B2u -198.0955025880 2 ^1B2u -197.6939874460 3 ^1B2u -197.4731726473 1 ^3B2u -198.1281177709 2 ^3B2u -197.7508261861 3 ^3B2u -197.5131603471 1 ^1B1g -197.7394637133 2 ^1B1g -197.7364089164 3 ^1B1g -197.3938959648 1 ^3B1g -197.7623454623 2 ^3B1g -197.7391040627 3 ^3B1g -197.4032555508 1 ^1B1u -197.9604932798 2 ^1B1u -197.9140295070 3 ^1B1u -197.5981357117 1 ^3B1u -198.0086814056 2 ^3B1u -197.9782082436 3 ^3B1u -197.6344287632 1 ^1B2g -198.0498543505 2 ^1B2g -197.8840722505 3 ^1B2g -197.5266056070 1 ^3B2g -198.0681394566 2 ^3B2g -197.8933548968 3 ^3B2g -197.5525363417 1 ^1B3g -198.0498543505 2 ^1B3g -197.8840722505 3 ^1B3g -197.5266056070 1 ^3B3g -198.0681394566 2 ^3B3g -197.8933548968 3 ^3B3g -197.5525363417 1 ^1Au -197.9604969468 2 ^1Au -197.9577085618 3 ^1Au -197.3450222800 1 ^3Au -197.9782055381 2 ^3Au -197.9559830203 3 ^3Au -197.3989800070 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7148.535 1824.545 Date and time (Linux) : Wed Oct 9 12:05:29 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 59 minutes 9 seconds Total wall time used in DALTON: 30 minutes 25 seconds Date and time (Linux) : Wed Oct 9 12:05:29 2019 Host name : nazare078.cluster