************************************************************************ *************** 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 11:42:29 2019 Host name : nazare070.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 1.800 ******************************************************************* *********** 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 0.90000000 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 0.9000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 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: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.618553 0.000000 1.000000 0.000000 IC 8.618553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58638.50 MHz ( 1.955970 cm-1) @ Nuclear repulsion energy : 45.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.35 seconds Total CPU time used in HERMIT: 0.38 seconds Total wall time used in HERMIT: 0.12 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 -26.413340 -2.104435 -0.721991 Huckel EHT eigenvalues for symmetry : 2 -0.891598 Huckel EHT eigenvalues for symmetry : 3 -0.891598 Huckel EHT eigenvalues for symmetry : 5 -26.409850 -1.326934 -0.393848 Huckel EHT eigenvalues for symmetry : 6 -0.568402 Huckel EHT eigenvalues for symmetry : 7 -0.568402 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:42:30 2019 Host name : nazare070.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 -197.901865046 4.18D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986172 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.376197059 9.79D-01 -4.74D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.980863 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.407470441 2.59D-01 -3.13D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989280 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.410112586 5.71D-02 -2.64D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986574 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.410269815 5.92D-03 -1.57D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987081 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.410271442 6.37D-04 -1.63D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987031 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.410271461 6.34D-05 -2.00D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987035 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.410271462 4.95D-06 -2.62D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987035 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.410271462 4.09D-07 -1.19D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.410271461733 4.09D-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 -26.37593886 -2.25738915 -0.95119599 0.68906527 0.84084213 1.88533294 2.80257058 3.39073768 4.55919495 6.57774039 7.56289412 8.69607961 9.20223723 11.28063819 14.00450516 22.13463928 2 B3u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074 7.03253556 8.81600250 9.37708232 3 B2u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074 7.03253556 8.81600250 9.37708232 4 B1g 1.88533294 6.57774039 8.69607961 5 B1u -26.37436406 -1.32003161 0.56402451 1.07419753 1.42175598 2.55509202 3.04827557 3.68450268 7.37281501 7.86511390 8.51609473 9.01878551 10.89879547 14.28177007 21.46358035 23.28848157 6 B2g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487 8.83025969 9.52967696 10.76884694 7 B3g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487 8.83025969 9.52967696 10.76884694 8 Au 2.55509202 8.51609473 9.01878551 E(LUMO) : 0.56402451 au (symmetry 5) - E(HOMO) : -0.49412957 au (symmetry 6) ------------------------------------------ gap : 1.05815408 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.156 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.410271461733 @ Nuclear repulsion: 45.000000000000 @ Electronic energy: -243.410271461733 @ Final gradient norm: 0.000000409145 Date and time (Linux) : Wed Oct 9 11:42:30 2019 Host name : nazare070.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 0.7035 -0.0138 0.0077 0.0388 -0.0338 0.0000 -0.2394 2 F :s -0.0107 0.6052 0.2767 -0.1796 -0.0846 -0.0000 -1.1435 3 F :s 0.0046 -0.0037 -0.0154 -0.5144 -0.0234 0.0000 0.6354 4 F :s 0.0009 -0.1102 0.1816 1.9634 -0.1433 -0.0000 -0.9203 5 F :pz -0.0055 -0.3008 0.6667 -0.1444 0.0675 -0.0000 0.4497 6 F :pz 0.0033 0.0405 -0.0252 -0.0903 0.7605 0.0000 -1.1328 7 F :pz 0.0018 0.0817 -0.0832 0.0028 -1.2144 -0.0000 0.6194 8 F :dxx 0.0008 -0.0029 0.0023 -0.0494 0.0080 -0.0019 0.0815 9 F :dyy 0.0008 -0.0029 0.0023 -0.0494 0.0080 0.0019 0.0815 10 F :dzz 0.0010 0.0109 -0.0126 -0.0571 -0.0180 0.0000 0.0706 11 F :dxx 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 0.3158 0.7148 12 F :dyy 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 -0.3158 0.7148 13 F :dzz 0.0012 0.0141 -0.0271 -0.3844 -0.0194 0.0000 0.0862 14 F :fxxz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 -0.0080 0.0693 15 F :fyyz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 0.0080 0.0693 16 F :fzzz 0.0000 -0.0055 0.0039 0.0087 -0.0497 -0.0000 0.0742 Orbital 8 9 10 11 12 13 1 F :s -0.6397 -0.2331 0.0000 -0.0937 0.0000 0.1298 2 F :s -2.8355 -0.9764 -0.0000 -0.5577 0.0000 0.3888 3 F :s 0.7159 -0.0111 0.0000 0.1738 -0.0000 -0.2882 4 F :s -0.1741 0.4977 -0.0000 -0.1667 0.0000 0.0105 5 F :pz -0.8809 2.2716 -0.0000 0.8006 0.0000 0.2331 6 F :pz 1.6202 -3.4508 0.0000 -0.3824 -0.0000 -3.6166 7 F :pz -0.1876 -0.3740 -0.0000 -0.0929 0.0000 0.4985 8 F :dxx 0.1114 0.0192 -0.0248 -0.1249 0.4067 -0.1266 9 F :dyy 0.1114 0.0192 0.0248 -0.1249 -0.4067 -0.1266 10 F :dzz 0.1080 0.0139 0.0000 0.3595 -0.0000 0.1503 11 F :dxx 0.4704 -0.0671 0.0630 0.2700 -0.1792 -0.0259 12 F :dyy 0.4704 -0.0671 -0.0630 0.2700 0.1792 -0.0259 13 F :dzz 0.8186 0.3565 0.0000 -0.0552 -0.0000 -0.0510 14 F :fxxz -0.1112 0.2055 0.3211 0.0859 0.0137 0.6055 15 F :fyyz -0.1112 0.2055 -0.3211 0.0859 -0.0137 0.6055 16 F :fzzz -0.1027 0.2986 -0.0000 -0.1309 0.0000 0.5371 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6715 -0.1708 0.1992 -2.4419 0.2118 -0.0000 0.0267 2 F :px 0.0004 -0.8557 0.1694 3.9719 0.3441 0.0000 3.1298 3 F :px -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872 4 F :dxz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216 5 F :dxz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845 6 F :fxxx -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541 7 F :fxyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541 8 F :fxzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 -0.0000 -0.4461 Orbital 8 1 F :px -0.0318 2 F :px 0.1582 4 F :dxz 0.7747 5 F :dxz -0.3732 6 F :fxxx -0.0984 7 F :fxyy -0.0984 8 F :fxzz 0.1685 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6715 -0.1708 0.1992 -2.4419 0.2118 0.0000 0.0267 2 F :py 0.0004 -0.8557 0.1694 3.9719 0.3441 -0.0000 3.1298 3 F :py -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872 4 F :dyz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216 5 F :dyz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845 6 F :fxxy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541 7 F :fyyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541 8 F :fyzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 0.0000 -0.4461 Orbital 8 1 F :py -0.0318 2 F :py 0.1582 4 F :dyz 0.7747 5 F :dyz -0.3732 6 F :fxxy -0.0984 7 F :fyyy -0.0984 8 F :fyzz 0.1685 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0038 -0.0497 0.8133 2 F :dxy 0.6317 0.1259 -0.3584 3 F :fxyz -0.0159 0.6422 0.0274 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7024 0.0047 -0.0168 -0.0166 -0.1011 0.0000 0.0676 2 F :s -0.0149 0.6932 -0.3973 0.1203 -0.7155 0.0000 0.1065 3 F :s 0.0051 0.0003 0.0386 -0.2854 -0.9219 0.0000 0.5460 4 F :s -0.0018 0.0937 -3.3852 1.7670 11.0034 -0.0000 0.7223 5 F :pz -0.0056 0.2476 0.1835 -0.7955 0.3809 0.0000 -0.9565 6 F :pz 0.0087 -0.0289 0.0859 -0.1507 -0.3909 -0.0000 -0.7095 7 F :pz 0.0034 -0.0535 2.2864 0.2375 -3.9285 0.0000 -0.7257 8 F :dxx 0.0009 0.0019 -0.0022 -0.0206 -0.0727 -0.0022 0.0472 9 F :dyy 0.0009 0.0019 -0.0022 -0.0206 -0.0727 0.0022 0.0472 10 F :dzz 0.0009 -0.0027 0.0111 -0.0299 -0.0675 -0.0000 0.0355 11 F :dxx 0.0019 0.0052 0.0579 -0.1639 -0.7462 0.4092 0.1780 12 F :dyy 0.0019 0.0052 0.0579 -0.1639 -0.7462 -0.4092 0.1780 13 F :dzz 0.0001 -0.0052 -0.1111 -0.3989 -0.4277 0.0000 1.4176 14 F :fxxz -0.0003 0.0004 0.0048 0.0133 0.0283 0.0020 -0.0270 15 F :fyyz -0.0003 0.0004 0.0048 0.0133 0.0283 -0.0020 -0.0270 16 F :fzzz -0.0002 0.0016 0.0237 0.0278 -0.0236 0.0000 -0.0976 Orbital 8 9 10 11 12 1 F :s 0.4458 -0.0243 -0.1845 -0.0000 0.0000 2 F :s 2.2396 -0.0951 -0.8742 -0.0000 0.0000 3 F :s -1.3285 -0.8255 -0.1571 -0.0000 0.0000 4 F :s 7.1034 0.4581 -1.4028 0.0000 -0.0000 5 F :pz -0.2379 -2.4510 -0.4792 -0.0000 0.0000 6 F :pz 0.3535 5.6891 0.2727 0.0000 -0.0000 7 F :pz -2.1435 0.8608 1.1257 -0.0000 0.0000 8 F :dxx -0.1423 -0.0522 -0.1199 0.2027 -0.3628 9 F :dyy -0.1423 -0.0522 -0.1199 -0.2027 0.3628 10 F :dzz -0.1305 -0.0440 0.1779 0.0000 -0.0000 11 F :dxx -1.2590 -0.3795 0.1730 -0.0381 0.2668 12 F :dyy -1.2590 -0.3795 0.1730 0.0381 -0.2668 13 F :dzz -0.8293 -1.3794 -0.8691 -0.0000 0.0000 14 F :fxxz -0.0205 -0.0172 0.1005 -0.3500 -0.2235 15 F :fyyz -0.0205 -0.0172 0.1005 0.3500 0.2235 16 F :fzzz -0.0243 -0.3212 0.4612 -0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606 2 F :px 0.0080 -0.8542 0.9114 4.5779 0.0000 -1.8256 3.9336 3 F :px 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249 4 F :dxz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366 5 F :dxz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058 6 F :fxxx 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467 7 F :fxyy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467 8 F :fxzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970 Orbital 8 1 F :px 0.7952 2 F :px -1.9667 3 F :px -0.3070 4 F :dxz 0.1631 5 F :dxz 1.0510 6 F :fxxx 0.2650 7 F :fxyy 0.2650 8 F :fxzz -0.6391 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606 2 F :py 0.0080 -0.8542 0.9114 4.5779 -0.0000 -1.8256 3.9336 3 F :py 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249 4 F :dyz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366 5 F :dyz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058 6 F :fxxy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467 7 F :fyyy 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467 8 F :fyzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970 Orbital 8 1 F :py 0.7952 2 F :py -1.9667 3 F :py -0.3070 4 F :dyz 0.1631 5 F :dyz 1.0510 6 F :fxxy 0.2650 7 F :fyyy 0.2650 8 F :fyzz -0.6391 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0044 -0.4054 -0.7256 2 F :dxy 0.8184 0.0762 0.5337 3 F :fxyz 0.0040 0.7000 -0.4469 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:42:30 2019 Host name : nazare070.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 -26.3759 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3744 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 : -198.8900101405657495 Iter. 1: Coupled cluster CC2 energy : -198.8899802153412963 Iter. 2: Coupled cluster CC2 energy : -198.8920760637562068 Iter. 3: Coupled cluster CC2 energy : -198.8922216065606960 Iter. 4: Coupled cluster CC2 energy : -198.8921924000094350 Iter. 5: Coupled cluster CC2 energy : -198.8921931698994285 Iter. 6: Coupled cluster CC2 energy : -198.8921935765909836 Iter. 7: Coupled cluster CC2 energy : -198.8921936186731898 Iter. 8: Coupled cluster CC2 energy : -198.8921936138035562 CC2 energy converged to within 0.10D-07 is -198.892193613804 Final 2-norm of the CC vector function: 5.10858886D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4102714617 Total MP2 energy: -198.8900101406 Total CC2 energy: -198.8921936138 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0146802313 27.6108536232 2 1.1011429744 29.9636245476 3 1.2057930467 32.8112978704 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.877513382540258 @@ 1 2 -197.791050639363618 @@ 1 3 -197.686400567143437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6415 % Double Excitation Contribution : 2.3585 % ||T1||/||T2|| : 6.4342 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 | | 0.694050 | | 7 7 | 1 1 | 62 | | -0.694050 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.031524 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.031524 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.038633 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.038633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8421 % Double Excitation Contribution : 3.1579 % ||T1||/||T2|| : 5.5378 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 | | -0.221401 | | 6 6 | 1 1 | 55 | | 0.650217 | | 7 7 | 1 1 | 62 | | 0.650217 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.038439 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.062396 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.038439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.035541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0827 % Double Excitation Contribution : 2.9173 % ||T1||/||T2|| : 5.7687 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 | | 0.941022 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 27 14 | 365 | -0.034165 | | 3 1 3 1 | 1 1 1 2 | 34 14 | 575 | -0.034165 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.045007 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.045007 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.046978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034160 -------------------------- 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 0.9463936682 25.7526817190 2 0.9873290425 26.8665899164 3 1.1482804064 31.2462993200 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.945799945613061 @@ 1 2 -197.904864571329256 @@ 1 3 -197.743913207378029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3431 % Double Excitation Contribution (+/-): 0.3068 % / 0.3501 % ||T1||/||T2|| : 12.2973 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 | | 0.666026 | | 7 7 | 1 1 | 62 | | 0.666026 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1749 % Double Excitation Contribution (+/-): 0.2527 % / 0.5724 % ||T1||/||T2|| : 10.9634 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 | | 0.692771 | | 7 7 | 1 1 | 62 | | -0.692771 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.030708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0233 % Double Excitation Contribution (+/-): 0.3236 % / 0.6531 % ||T1||/||T2|| : 10.0691 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 | | 0.957187 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022311 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022311 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.028835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019765 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6143172442 16.7164225596 2 0.9419963066 25.6330234220 3 1.2061068508 32.8198369167 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.277876369571544 @@ 2 2 -197.950197307249312 @@ 2 3 -197.686086762954886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2088 % Double Excitation Contribution : 2.7912 % ||T1||/||T2|| : 5.9014 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 | | 0.957805 | | 5 6 | 2 1 | 39 | | -0.207835 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.040512 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.047148 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.041907 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.042406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.033414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3791 % Double Excitation Contribution : 2.6209 % ||T1||/||T2|| : 6.0955 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 | | 0.200426 | | 5 6 | 2 1 | 39 | | 0.949912 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.046973 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.039643 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.038401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8262 % Double Excitation Contribution : 4.1738 % ||T1||/||T2|| : 4.7916 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 | | 0.969032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053516 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.051827 | | 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.044530 | | 6 1 1 5 | 5 8 1 1 | 5 50 | 8321 | -0.041739 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.056407 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.067208 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.046286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040860 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5697217408 15.5029171810 2 0.8989655786 24.4620977508 3 1.1708645915 31.8608462562 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.322471873027609 @@ 2 2 -197.993228035203458 @@ 2 3 -197.721329022337130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1002 % Double Excitation Contribution (+/-): 0.2883 % / 0.6115 % ||T1||/||T2|| : 10.4945 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 | | 0.942193 | | 5 6 | 2 1 | 39 | | -0.288394 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023834 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.021031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1062 % Double Excitation Contribution (+/-): 0.2771 % / 0.6167 % ||T1||/||T2|| : 10.5300 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 | | 0.280689 | | 5 6 | 2 1 | 39 | | 0.935263 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.020071 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.021334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6839 % Double Excitation Contribution (+/-): 0.4217 % / 0.8944 % ||T1||/||T2|| : 8.6592 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 | | 0.944716 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.024354 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.029708 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.025655 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022944 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6143172442 16.7164225596 2 0.9419963066 25.6330234220 3 1.2061068508 32.8198369167 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.277876369571544 @@ 3 2 -197.950197307249312 @@ 3 3 -197.686086762954886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2088 % Double Excitation Contribution : 2.7912 % ||T1||/||T2|| : 5.9014 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 | | 0.957805 | | 5 7 | 2 1 | 42 | | -0.207835 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.040512 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.041907 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.047148 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.042406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.033414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3791 % Double Excitation Contribution : 2.6209 % ||T1||/||T2|| : 6.0955 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 | | 0.200426 | | 5 7 | 2 1 | 42 | | 0.949912 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.039643 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.046973 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.038401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8262 % Double Excitation Contribution : 4.1738 % ||T1||/||T2|| : 4.7916 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 | | 0.969032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053516 | | 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.044530 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.051827 | | 7 1 1 5 | 3 12 1 1 | 3 54 | 8535 | -0.041739 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.046286 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.056407 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.067208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040860 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5697217408 15.5029171810 2 0.8989655786 24.4620977508 3 1.1708645915 31.8608462562 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.322471873027609 @@ 3 2 -197.993228035203458 @@ 3 3 -197.721329022337130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1002 % Double Excitation Contribution (+/-): 0.2883 % / 0.6115 % ||T1||/||T2|| : 10.4945 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 | | 0.942193 | | 5 7 | 2 1 | 42 | | -0.288394 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023834 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.021031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1062 % Double Excitation Contribution (+/-): 0.2771 % / 0.6167 % ||T1||/||T2|| : 10.5300 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 | | 0.280689 | | 5 7 | 2 1 | 42 | | 0.935263 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.021334 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.020071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6839 % Double Excitation Contribution (+/-): 0.4217 % / 0.8944 % ||T1||/||T2|| : 8.6592 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 | | 0.944716 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.024354 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.029708 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.025655 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022944 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0107805439 27.5047377322 2 1.0146803920 27.6108579980 3 1.3006329503 35.3920229273 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.881413069897661 @@ 4 2 -197.877513221766776 @@ 4 3 -197.591560663483051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4461 % Double Excitation Contribution : 2.5539 % ||T1||/||T2|| : 6.1770 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 | | -0.691891 | | 7 6 | 1 1 | 24 | | 0.691907 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.034739 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.034739 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.034739 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.034739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.031962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2692 % Double Excitation Contribution : 2.7308 % ||T1||/||T2|| : 5.9682 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 | | 0.692731 | | 7 6 | 1 1 | 24 | | 0.692719 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.040401 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.036708 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.036709 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8755 % Double Excitation Contribution : 4.1245 % ||T1||/||T2|| : 4.8214 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 | | 0.688774 | | 3 2 | 1 1 | 7 | | 0.688809 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.048950 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.043974 | | 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.048948 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.043972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040618 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9873298025 26.8666105972 2 1.0118342337 27.5334100903 3 1.2874534429 35.0333902865 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.904863811323168 @@ 4 2 -197.880359380092642 @@ 4 3 -197.604740170930171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1749 % Double Excitation Contribution (+/-): 0.2527 % / 0.5724 % ||T1||/||T2|| : 10.9636 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 | | 0.692774 | | 7 6 | 1 1 | 24 | | 0.692769 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005333 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.005020 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005138 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006936 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.004989 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005333 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006936 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.004989 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005137 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.003995 | | 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.004029 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004427 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005515 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.005020 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005515 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.003995 | | 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.004029 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004427 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003964 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004381 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007168 | | 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004197 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.005443 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.005443 | | 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004197 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007168 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008469 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004003 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012110 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.011780 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005144 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004524 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008714 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004098 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (+) 4523 | -0.003708 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005079 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005813 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008352 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007426 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009331 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.016264 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.012956 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014438 | | 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.004644 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004893 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004003 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.012956 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008469 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004524 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008714 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004098 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (+) 4999 | -0.003708 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005079 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004893 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005813 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008352 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007426 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009330 | | 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.004644 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014438 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.016264 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012110 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.011780 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005144 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006311 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006311 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.003866 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.006006 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | 0.004441 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006508 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (+) 8765 | -0.003684 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.005006 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007302 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.003866 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.006006 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | 0.004441 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006508 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (+) 9248 | -0.003684 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.005006 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007983 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007302 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.004260 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014268 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.014474 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004226 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.010294 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008802 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004746 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.004260 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014268 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.014474 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004226 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008429 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007406 | | 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004221 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007983 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008429 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007406 | | 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004221 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.010294 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008802 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004746 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.003865 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.004374 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004110 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.003866 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.004374 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.003633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0735 % Double Excitation Contribution (+/-): 0.2752 % / 0.6514 % ||T1||/||T2|| : 10.3407 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 | | -0.697871 | | 7 6 | 1 1 | 24 | | 0.697875 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019390 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.019391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5493 % Double Excitation Contribution (+/-): 0.4623 % / 0.9885 % ||T1||/||T2|| : 8.2420 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 | | 0.692575 | | 3 2 | 1 1 | 7 | | 0.692401 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.024256 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.024264 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.024973 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.024981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024089 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8100672324 22.0430506977 2 0.8535845624 23.2272174834 3 1.0744172766 29.2363813152 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.082126381369136 @@ 5 2 -198.038609051393649 @@ 5 3 -197.817776337209096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3507 % Double Excitation Contribution : 2.6493 % ||T1||/||T2|| : 6.0618 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 | | -0.696284 | | 3 7 | 1 1 | 63 | | 0.696284 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.032695 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051098 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.033602 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051098 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.032695 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.033602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9892 % Double Excitation Contribution : 3.0108 % ||T1||/||T2|| : 5.6757 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 | | 0.687571 | | 3 7 | 1 1 | 63 | | 0.687571 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052241 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042049 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042049 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9263 % Double Excitation Contribution : 3.0737 % ||T1||/||T2|| : 5.6156 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 | | 0.963276 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.049463 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.066282 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.041241 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.041241 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.041091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.035064 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7595797629 20.6692167673 2 0.7906935695 21.5158665115 3 1.0184299372 27.7128883115 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.132613850871707 @@ 5 2 -198.101500044321398 @@ 5 3 -197.873763676623270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2356 % Double Excitation Contribution (+/-): 0.2879 % / 0.4765 % ||T1||/||T2|| : 11.3941 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 | | 0.695189 | | 3 7 | 1 1 | 63 | | 0.695189 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018128 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.018128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1267 % Double Excitation Contribution (+/-): 0.2769 % / 0.5964 % ||T1||/||T2|| : 10.6539 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 | | 0.701240 | | 3 7 | 1 1 | 63 | | -0.701240 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.020374 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018956 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.020374 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.018956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1120 % Double Excitation Contribution (+/-): 0.3100 % / 0.5780 % ||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 | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.941143 | | 5 1 | 2 2 | 16 | | -0.284164 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.018861 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.020552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018847 ******************************************************************************* -------------------------- 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 0.7066561920 19.2290931440 2 0.8817525656 23.9937078409 3 1.1024996396 30.0005412848 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.185537421835619 @@ 6 2 -198.010441048193172 @@ 6 3 -197.789693974193909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1346 % Double Excitation Contribution : 2.8654 % ||T1||/||T2|| : 5.8223 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 | | 0.976310 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.042964 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041971 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.042054 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.036701 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.053821 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.043834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9635 % Double Excitation Contribution : 3.0365 % ||T1||/||T2|| : 5.6509 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 | | 0.968753 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.041801 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059146 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.049506 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.036747 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041155 | | 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.036012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9924 % Double Excitation Contribution : 4.0076 % ||T1||/||T2|| : 4.8942 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 | | 0.937583 | | 5 2 | 2 1 | 16 | | -0.237362 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.066726 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.044994 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.054229 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.047955 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.040808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195951 Printed all double excitations greater than 0.040038 ******************************************************************************* -------------------------- 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 0.6878206984 18.7165532923 2 0.8721579660 23.7326255052 3 1.0635866240 28.9416642653 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.204372915381526 @@ 6 2 -198.020035647780048 @@ 6 3 -197.828606989837368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0601 % Double Excitation Contribution (+/-): 0.3088 % / 0.6310 % ||T1||/||T2|| : 10.2664 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 | | 0.988046 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.021295 | | 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.021093 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.020670 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.024499 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.021932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0161 % Double Excitation Contribution (+/-): 0.3020 % / 0.6819 % ||T1||/||T2|| : 10.0320 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 | | 0.979217 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.020826 | | 6 1 1 1 | 2 7 2 2 | 9 20 | (+) 4761 | 0.019882 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.027574 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.021857 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024765 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.020591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6889 % Double Excitation Contribution (+/-): 0.4187 % / 0.8924 % ||T1||/||T2|| : 8.6759 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 | | 0.914921 | | 5 2 | 2 1 | 16 | | -0.328405 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.032690 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.029593 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.025594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022901 ******************************************************************************* -------------------------- 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 0.7066561920 19.2290931440 2 0.8817525656 23.9937078409 3 1.1024996396 30.0005412848 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.185537421835619 @@ 7 2 -198.010441048193172 @@ 7 3 -197.789693974193909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1346 % Double Excitation Contribution : 2.8654 % ||T1||/||T2|| : 5.8223 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 | | 0.976310 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.042964 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041971 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.036701 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.042054 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.043834 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9635 % Double Excitation Contribution : 3.0365 % ||T1||/||T2|| : 5.6509 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 | | 0.968753 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.041801 | | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.036747 | | 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.036012 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041155 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.049506 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9924 % Double Excitation Contribution : 4.0076 % ||T1||/||T2|| : 4.8942 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 | | 0.937583 | | 5 3 | 2 1 | 19 | | -0.237362 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.066726 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.054229 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.044994 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.040808 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.047955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195951 Printed all double excitations greater than 0.040038 ******************************************************************************* -------------------------- 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 0.6878206984 18.7165532923 2 0.8721579660 23.7326255052 3 1.0635866240 28.9416642653 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.204372915381526 @@ 7 2 -198.020035647780048 @@ 7 3 -197.828606989837368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0601 % Double Excitation Contribution (+/-): 0.3088 % / 0.6310 % ||T1||/||T2|| : 10.2664 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 | | 0.988046 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.021295 | | 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.021093 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.020670 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.021932 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.024499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0161 % Double Excitation Contribution (+/-): 0.3020 % / 0.6819 % ||T1||/||T2|| : 10.0320 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 | | 0.979217 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.020826 | | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.021857 | | 1 1 7 1 | 10 10 1 2 | 51 23 | (+) 6963 | 0.019882 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.020591 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024765 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.027574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6889 % Double Excitation Contribution (+/-): 0.4187 % / 0.8924 % ||T1||/||T2|| : 8.6759 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 | | 0.914921 | | 5 3 | 2 1 | 19 | | -0.328405 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.032690 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.029593 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.025594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022901 ******************************************************************************* -------------------------- 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 0.8100670128 22.0430447204 2 0.8120146585 22.0960428568 3 1.5054151635 40.9644304095 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.082126601029785 @@ 8 2 -198.080178955294514 @@ 8 3 -197.386778450304234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3507 % Double Excitation Contribution : 2.6493 % ||T1||/||T2|| : 6.0619 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 | | 0.696249 | | 3 6 | 1 1 | 24 | | 0.696318 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.035109 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.035105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4375 % Double Excitation Contribution : 2.5625 % ||T1||/||T2|| : 6.1663 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 | | -0.696350 | | 3 6 | 1 1 | 24 | | 0.696393 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.034843 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8181 % Double Excitation Contribution : 4.1819 % ||T1||/||T2|| : 4.7867 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 | | 0.691085 | | 7 2 | 1 1 | 7 | | 0.691029 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.048428 | | 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.048431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195773 Printed all double excitations greater than 0.040899 ******************************************************************************* -------------------------- 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 0.7906958409 21.5159283198 2 0.8135058407 22.1366199887 3 1.4922136148 40.6051979965 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.101497772908402 @@ 8 2 -198.078687773091730 @@ 8 3 -197.399979998973578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1268 % Double Excitation Contribution (+/-): 0.2769 % / 0.5963 % ||T1||/||T2|| : 10.6545 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 | | 0.701243 | | 3 6 | 1 1 | 24 | | 0.701237 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.006289 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.006289 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.005229 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.005229 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006848 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006848 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.015236 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.015236 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005903 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005535 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005903 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005534 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004380 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004381 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009046 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007354 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.005950 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007354 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009046 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007601 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007600 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.009289 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007379 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014940 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004796 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009149 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007521 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007805 | | 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.003837 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007379 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004633 | | 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | -0.003837 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004015 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004633 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.009289 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.003822 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004439 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.004958 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.004958 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.003823 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004439 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007521 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007805 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007710 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009149 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004094 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.004627 | | 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.004730 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015048 | | 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | 0.003860 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005384 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005146 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007271 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005087 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005415 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.004440 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005697 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004628 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004879 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004212 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004969 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.003760 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007363 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004815 | | 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003965 | | 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | 0.003772 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004094 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.004627 | | 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004730 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015048 | | 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | 0.003860 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005384 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007271 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005086 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005146 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.004440 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005697 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004628 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005415 | | 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003772 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004212 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.004969 | | 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | 0.003965 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004879 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.003760 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004815 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.005950 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007710 | | 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003757 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004401 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011765 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007160 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004874 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005007 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008928 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006956 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007516 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.016904 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004015 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012308 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014940 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014945 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004796 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (-) 10013 | 0.003781 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006174 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004401 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012308 | | 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | 0.003758 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007160 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004873 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005007 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008928 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006956 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007516 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006174 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014946 | | 3 6 6 6 | 2 3 1 1 | 25 57 | (-) 10482 | 0.003781 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016905 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.003738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0566 % Double Excitation Contribution (+/-): 0.2975 % / 0.6459 % ||T1||/||T2|| : 10.2471 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 | | -0.702161 | | 3 6 | 1 1 | 24 | | 0.702163 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.006387 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006387 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.005302 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.005302 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006958 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.006958 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.015519 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.015519 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006286 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005928 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006286 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.005928 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004435 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004435 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009273 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.007512 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006203 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007512 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009273 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007724 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007724 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011281 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.008797 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015732 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005453 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009319 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.008020 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.008091 | | 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.004073 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008797 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005033 | | 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.004073 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004727 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005033 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.011281 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004511 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004054 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005050 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005050 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | 0.004511 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | 0.004054 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.008020 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.008091 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007862 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.009319 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004160 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.004731 | | 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.004808 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015338 | | 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | 0.003912 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005440 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005148 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.007398 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005148 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004675 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.004505 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.005772 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004675 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004928 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004367 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004928 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.003900 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.007607 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005904 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004160 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.004731 | | 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | 0.004807 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.015338 | | 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | -0.003912 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005440 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007398 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005148 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005148 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.004505 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005772 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004675 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004675 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.004367 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004928 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.004928 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.005904 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.006203 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007862 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004444 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011943 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007250 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004922 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005083 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009055 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.007049 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007620 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017312 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004727 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.014427 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015732 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015601 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005453 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006243 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.004444 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.014427 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007250 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.004922 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005083 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.009055 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.007049 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007620 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.006243 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.015601 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.017312 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.003885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5349 % Double Excitation Contribution (+/-): 0.4602 % / 1.0049 % ||T1||/||T2|| : 8.2008 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 | | 0.699793 | | 7 2 | 1 1 | 7 | | 0.699780 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.024464 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.024466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024209 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 : -198.8921936138035562 Iter. 1: Coupled cluster CCSD energy : -198.8921343022276744 Iter. 2: Coupled cluster CCSD energy : -198.8966814405337402 Iter. 3: Coupled cluster CCSD energy : -198.8968724646970827 Iter. 4: Coupled cluster CCSD energy : -198.8968894244107162 Iter. 5: Coupled cluster CCSD energy : -198.8969016668893346 Iter. 6: Coupled cluster CCSD energy : -198.8969005478374470 Iter. 7: Coupled cluster CCSD energy : -198.8969002824612460 Iter. 8: Coupled cluster CCSD energy : -198.8969002138249209 Iter. 9: Coupled cluster CCSD energy : -198.8969001979472182 Iter. 10: Coupled cluster CCSD energy : -198.8969001962126981 CCSD energy converged to within 0.10D-07 is -198.896900196213 Final 2-norm of the CC vector function: 1.16373130D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4102714617 Total RSTAR energy: -198.8921936138 Total CCSD energy: -198.8969001962 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0149992710 27.6195351353 2 1.1067917307 30.1173350247 3 1.2076952316 32.8630589545 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.881900925239535 @@ 1 2 -197.790108465504289 @@ 1 3 -197.689204964652106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3093 % Double Excitation Contribution : 2.6907 % ||T1||/||T2|| : 6.0138 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 | | 0.691138 | | 7 7 | 1 1 | 62 | | -0.691138 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.036169 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.036169 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.043162 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.043162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197291 Printed all double excitations greater than 0.032807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5630 % Double Excitation Contribution : 3.4370 % ||T1||/||T2|| : 5.3005 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 | | -0.254574 | | 6 6 | 1 1 | 55 | | 0.641960 | | 7 7 | 1 1 | 62 | | 0.641960 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.040274 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.057105 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.040274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8235 % Double Excitation Contribution : 3.1765 % ||T1||/||T2|| : 5.5210 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 | | 0.928828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.038039 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.042513 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.042513 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.051888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035645 -------------------------- 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 0.9463566826 25.7516752894 2 0.9883505773 26.8943872928 3 1.1485600722 31.2539094118 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.950543513629100 @@ 1 2 -197.908549618920659 @@ 1 3 -197.748340124052930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3622 % Double Excitation Contribution (+/-): 0.2965 % / 0.3413 % ||T1||/||T2|| : 12.4819 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 | | 0.662931 | | 7 7 | 1 1 | 62 | | 0.662931 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1883 % Double Excitation Contribution (+/-): 0.2015 % / 0.6102 % ||T1||/||T2|| : 11.0545 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 | | 0.690518 | | 7 7 | 1 1 | 62 | | -0.690518 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.2615 % / 0.7198 % ||T1||/||T2|| : 10.0449 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 | | 0.955258 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022047 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022047 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.030869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019813 ******************************************************************************* -------------------------- 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 0.6183886974 16.8272124362 2 0.9417077376 25.6251710614 3 1.2080588180 32.8729526443 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.278511498806239 @@ 2 2 -197.955192458611606 @@ 2 3 -197.688841378232752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1028 % Double Excitation Contribution : 2.8972 % ||T1||/||T2|| : 5.7893 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 | | 0.954524 | | 5 6 | 2 1 | 39 | | -0.217310 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.046440 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.047791 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.038173 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.041332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9181 % Double Excitation Contribution : 3.0819 % ||T1||/||T2|| : 5.6078 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 | | 0.211186 | | 5 6 | 2 1 | 39 | | 0.944188 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.054090 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.040880 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.041955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3000 % Double Excitation Contribution : 4.7000 % ||T1||/||T2|| : 4.5030 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 | | 0.963593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053026 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.055553 | | 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.044615 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063704 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.075481 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.045321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043359 ******************************************************************************* -------------------------- 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 0.5721561777 15.5691615807 2 0.8975654527 24.4239983857 3 1.1709933170 31.8643490572 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.324744018469744 @@ 2 2 -197.999334743559189 @@ 2 3 -197.725906879174431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.2311 % / 0.6477 % ||T1||/||T2|| : 10.6204 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 | | 0.937421 | | 5 6 | 2 1 | 39 | | -0.301184 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.025084 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.021131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0167 % Double Excitation Contribution (+/-): 0.2366 % / 0.7467 % ||T1||/||T2|| : 10.0349 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 | | 0.295671 | | 5 6 | 2 1 | 39 | | 0.928561 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5765 % Double Excitation Contribution (+/-): 0.3601 % / 1.0634 % ||T1||/||T2|| : 8.3216 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 | | 0.937594 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.026502 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.027552 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.035377 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.036828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023862 ******************************************************************************* -------------------------- 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 0.6183886974 16.8272124362 2 0.9417077376 25.6251710614 3 1.2080588180 32.8729526443 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.278511498806267 @@ 3 2 -197.955192458611634 @@ 3 3 -197.688841378232752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1028 % Double Excitation Contribution : 2.8972 % ||T1||/||T2|| : 5.7893 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 | | 0.954524 | | 5 7 | 2 1 | 42 | | -0.217310 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.046440 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.038173 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.047791 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.041332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9181 % Double Excitation Contribution : 3.0819 % ||T1||/||T2|| : 5.6078 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 | | 0.211186 | | 5 7 | 2 1 | 42 | | 0.944188 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.040880 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.054090 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.041955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3000 % Double Excitation Contribution : 4.7000 % ||T1||/||T2|| : 4.5030 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 | | 0.963593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053026 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.055553 | | 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.044615 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.045321 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063704 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.075481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043359 ******************************************************************************* -------------------------- 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 0.5721561777 15.5691615807 2 0.8975654527 24.4239983857 3 1.1709933170 31.8643490572 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.324744018469772 @@ 3 2 -197.999334743559217 @@ 3 3 -197.725906879174431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.2311 % / 0.6477 % ||T1||/||T2|| : 10.6204 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 | | 0.937421 | | 5 7 | 2 1 | 42 | | -0.301184 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.025084 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.021131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0167 % Double Excitation Contribution (+/-): 0.2366 % / 0.7467 % ||T1||/||T2|| : 10.0349 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 | | 0.295671 | | 5 7 | 2 1 | 42 | | 0.928561 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5765 % Double Excitation Contribution (+/-): 0.3601 % / 1.0634 % ||T1||/||T2|| : 8.3216 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 | | 0.937594 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.026502 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.027552 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.035377 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.036828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023862 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0120519967 27.5393357236 2 1.0149995689 27.6195432410 3 1.3020993676 35.4319261716 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.884848199477290 @@ 4 2 -197.881900627358959 @@ 4 3 -197.594800828600427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2324 % Double Excitation Contribution : 2.7676 % ||T1||/||T2|| : 5.9273 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 | | -0.689226 | | 7 6 | 1 1 | 24 | | 0.689226 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038035 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038035 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038035 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8621 % Double Excitation Contribution : 3.1379 % ||T1||/||T2|| : 5.5559 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 | | 0.689547 | | 7 6 | 1 1 | 24 | | 0.689547 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.045597 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.040519 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040519 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0772 % Double Excitation Contribution : 4.9228 % ||T1||/||T2|| : 4.3947 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 | | 0.684294 | | 3 2 | 1 1 | 7 | | 0.684243 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.053505 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.056699 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.045089 | | 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.053510 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.045093 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.056703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195015 Printed all double excitations greater than 0.044375 ******************************************************************************* -------------------------- 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 0.9883496536 26.8943621576 2 1.0120669897 27.5397437027 3 1.2910330534 35.1307964437 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.908550542623800 @@ 4 2 -197.884833206520028 @@ 4 3 -197.605867142818340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1883 % Double Excitation Contribution (+/-): 0.2014 % / 0.6103 % ||T1||/||T2|| : 11.0544 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 | | 0.690517 | | 7 6 | 1 1 | 24 | | 0.690518 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005684 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004669 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005381 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005423 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.005014 | | 8 1 6 2 | 3 6 1 1 | 40 20 | (-) 1066 | 0.003676 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005684 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005423 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.005014 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005381 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004566 | | 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005112 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004548 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006076 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004669 | | 4 5 2 6 | 3 6 1 1 | 17 43 | (-) 2285 | 0.003676 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006076 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004566 | | 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005112 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004548 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003939 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004272 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004071 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004071 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006147 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006147 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007864 | | 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003663 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004359 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010220 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.011902 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004236 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004321 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010259 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003802 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005861 | | 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.003889 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005593 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009622 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.006521 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009204 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017728 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013829 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014388 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.003983 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004359 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013829 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007864 | | 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003663 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004321 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010259 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003802 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005861 | | 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.003889 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.003983 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005593 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009622 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.006521 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009204 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014388 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017728 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010220 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.011902 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004236 | | 3 6 5 1 | 2 1 1 2 | 33 8 | (-) 5843 | -0.003724 | | 7 2 1 5 | 1 2 2 1 | 8 33 | (-) 7168 | 0.003724 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | 0.003940 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | 0.003759 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | 0.003940 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004420 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004420 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.005476 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006285 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004827 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006585 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.005476 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006285 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004827 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006778 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006585 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.004500 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.012747 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.014025 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004276 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.010135 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008236 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004843 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.004500 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.012747 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.014025 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004276 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.007260 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006532 | | 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.003797 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006778 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.007260 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006532 | | 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.003797 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.010135 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008236 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004843 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.005269 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.003838 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004168 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005269 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.003838 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.003604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0429 % Double Excitation Contribution (+/-): 0.2154 % / 0.7417 % ||T1||/||T2|| : 10.1727 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 | | -0.695793 | | 7 6 | 1 1 | 24 | | 0.695792 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021601 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5235 % Double Excitation Contribution (+/-): 0.3827 % / 1.0938 % ||T1||/||T2|| : 8.1687 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 | | 0.689899 | | 3 2 | 1 1 | 7 | | 0.689845 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.028206 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.028208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024302 ******************************************************************************* -------------------------- 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 0.8113880378 22.0789916393 2 0.8588828951 23.3713924503 3 1.0777479768 29.3270142791 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.085512158435108 @@ 5 2 -198.038017301098165 @@ 5 3 -197.819152219378566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0913 % Double Excitation Contribution : 2.9087 % ||T1||/||T2|| : 5.7775 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 | | -0.695022 | | 3 7 | 1 1 | 63 | | 0.695022 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.053366 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.042292 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.053366 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.042292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8508 % Double Excitation Contribution : 3.1492 % ||T1||/||T2|| : 5.5457 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 | | 0.686919 | | 3 7 | 1 1 | 63 | | 0.686919 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052468 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.037185 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.039477 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.037185 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052468 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.039477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6698 % Double Excitation Contribution : 3.3302 % ||T1||/||T2|| : 5.3878 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 | | 0.959488 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.047447 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.071235 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.048846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196642 Printed all double excitations greater than 0.036498 ******************************************************************************* -------------------------- 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 0.7599652452 20.6797062720 2 0.7921493621 21.5554806437 3 1.0183887123 27.7117665257 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.136934951062102 @@ 5 2 -198.104750834113787 @@ 5 3 -197.878511483904504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2502 % Double Excitation Contribution (+/-): 0.2523 % / 0.4975 % ||T1||/||T2|| : 11.5052 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 | | 0.694626 | | 3 7 | 1 1 | 63 | | 0.694626 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018744 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.018744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1390 % Double Excitation Contribution (+/-): 0.2210 % / 0.6400 % ||T1||/||T2|| : 10.7306 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 | | 0.700872 | | 3 7 | 1 1 | 63 | | -0.700872 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.019487 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019340 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.019487 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.019340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1046 % Double Excitation Contribution (+/-): 0.2475 % / 0.6478 % ||T1||/||T2|| : 10.5208 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 | | 0.935068 | | 5 1 | 2 2 | 16 | | -0.300633 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.022879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018925 ******************************************************************************* -------------------------- 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 0.7087029765 19.2847889854 2 0.8830009421 24.0276778933 3 1.1044057878 30.0524102143 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.188197219672787 @@ 6 2 -198.013899254111692 @@ 6 3 -197.792494408459049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8716 % Double Excitation Contribution : 3.1284 % ||T1||/||T2|| : 5.5647 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 | | 0.974074 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.041581 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.044071 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043252 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.036186 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.061059 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.044007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6152 % Double Excitation Contribution : 3.3848 % ||T1||/||T2|| : 5.3427 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 | | 0.964425 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.039531 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.064330 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.048528 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1707 % Double Excitation Contribution : 4.8293 % ||T1||/||T2|| : 4.4392 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 | | 0.924013 | | 5 2 | 2 1 | 16 | | -0.260135 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.074951 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.048428 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.074319 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.047725 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.047911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043951 ******************************************************************************* -------------------------- 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 0.6898828158 18.7726663615 2 0.8731113327 23.7585679335 3 1.0646340904 28.9701672762 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.207017380379966 @@ 6 2 -198.023788863464461 @@ 6 3 -197.832266105837363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0716 % Double Excitation Contribution (+/-): 0.2550 % / 0.6734 % ||T1||/||T2|| : 10.3303 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 | | 0.987315 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.020876 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023087 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026733 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.022744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0082 % Double Excitation Contribution (+/-): 0.2415 % / 0.7504 % ||T1||/||T2|| : 9.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.976904 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.019928 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029182 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024897 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5734 % Double Excitation Contribution (+/-): 0.3368 % / 1.0898 % ||T1||/||T2|| : 8.3125 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 | | 0.902540 | | 5 2 | 2 1 | 16 | | -0.350614 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037963 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.026620 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024265 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023888 ******************************************************************************* -------------------------- 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 0.7087029765 19.2847889854 2 0.8830009421 24.0276778933 3 1.1044057878 30.0524102143 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.188197219672787 @@ 7 2 -198.013899254111720 @@ 7 3 -197.792494408459049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8716 % Double Excitation Contribution : 3.1284 % ||T1||/||T2|| : 5.5647 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 | | 0.974074 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.041581 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.044071 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.036186 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043252 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.044007 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.061059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6152 % Double Excitation Contribution : 3.3848 % ||T1||/||T2|| : 5.3427 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 | | 0.964425 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.039531 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041946 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.048528 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.064330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1707 % Double Excitation Contribution : 4.8293 % ||T1||/||T2|| : 4.4392 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 | | 0.924013 | | 5 3 | 2 1 | 19 | | -0.260135 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.074951 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.074319 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.048428 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.047725 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.047911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043951 ******************************************************************************* -------------------------- 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 0.6898828158 18.7726663615 2 0.8731113327 23.7585679335 3 1.0646340904 28.9701672762 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.207017380379966 @@ 7 2 -198.023788863464461 @@ 7 3 -197.832266105837363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0716 % Double Excitation Contribution (+/-): 0.2550 % / 0.6734 % ||T1||/||T2|| : 10.3303 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 | | 0.987315 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.020876 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023087 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.022744 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0082 % Double Excitation Contribution (+/-): 0.2415 % / 0.7504 % ||T1||/||T2|| : 9.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.976904 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.019928 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021756 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024897 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5734 % Double Excitation Contribution (+/-): 0.3368 % / 1.0898 % ||T1||/||T2|| : 8.3125 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 | | 0.902540 | | 5 3 | 2 1 | 19 | | -0.350614 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037963 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.026620 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034914 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023888 ******************************************************************************* -------------------------- 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 0.8113880636 22.0789923415 2 0.8134376154 22.1347634832 3 1.5071661716 41.0120777637 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.085512132631919 @@ 8 2 -198.083462580824204 @@ 8 3 -197.389734024612608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0912 % Double Excitation Contribution : 2.9088 % ||T1||/||T2|| : 5.7774 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 | | 0.695022 | | 3 6 | 1 1 | 24 | | 0.695022 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039366 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.039366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2315 % Double Excitation Contribution : 2.7685 % ||T1||/||T2|| : 5.9262 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 | | -0.695297 | | 3 6 | 1 1 | 24 | | 0.695297 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.038743 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.038743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.033278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1815 % Double Excitation Contribution : 4.8185 % ||T1||/||T2|| : 4.4445 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 | | 0.688367 | | 7 2 | 1 1 | 7 | | 0.688317 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.052918 | | 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.052922 | | 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.051687 | | 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.051691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043902 ******************************************************************************* -------------------------- 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 0.7921497437 21.5554910271 2 0.8147662323 22.1709169886 3 1.4942215896 40.6598377693 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.104750452531789 @@ 8 2 -198.082133963904937 @@ 8 3 -197.402678606618423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1390 % Double Excitation Contribution (+/-): 0.2210 % / 0.6400 % ||T1||/||T2|| : 10.7307 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 | | 0.700872 | | 3 6 | 1 1 | 24 | | 0.700873 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018826 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0577 % Double Excitation Contribution (+/-): 0.2431 % / 0.6991 % ||T1||/||T2|| : 10.2532 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 | | -0.701790 | | 3 6 | 1 1 | 24 | | 0.701790 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005989 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.005989 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.005199 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.005199 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006877 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.006877 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.015004 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.015004 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005606 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005378 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.005606 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.005378 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004417 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.004613 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004417 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.004613 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008151 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.005918 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.005918 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.008151 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007076 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007076 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011242 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.006886 | | 1 7 5 6 | 13 7 1 1 | 55 30 | (-) 2056 | 0.004004 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.013269 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.004850 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008679 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007019 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007035 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006886 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005064 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004555 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005064 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.011242 | | 7 6 3 7 | 3 4 1 1 | 38 34 | (-) 2315 | -0.004004 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005144 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005144 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007019 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007035 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007269 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008679 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.005040 | | 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.003991 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.013651 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005918 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005399 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006096 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005399 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004974 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.005852 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006021 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | 0.005094 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004974 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005481 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.005608 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005481 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.005277 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.010508 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.009286 | | 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003903 | | 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | -0.003903 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.005040 | | 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | 0.003991 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.013651 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005918 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006096 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005399 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005399 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005852 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006021 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.005094 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004974 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004974 | | 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003903 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.005608 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005481 | | 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003903 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005481 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.009286 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007269 | | 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003941 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004963 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011502 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008194 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005589 | | 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004004 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004394 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010339 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.005899 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.006954 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019130 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004555 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015858 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.013269 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016106 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004850 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005243 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.004963 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.015858 | | 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | -0.003941 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.008194 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005589 | | 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | -0.004004 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.004394 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010339 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.005899 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.006954 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005243 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016107 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.019130 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.003883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4411 % Double Excitation Contribution (+/-): 0.3720 % / 1.1869 % ||T1||/||T2|| : 7.9466 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 | | 0.699023 | | 7 2 | 1 1 | 7 | | 0.699004 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.027280 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.027281 | | 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.026611 | | 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.026612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024971 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 : -198.8969001962126981 Iter. 1: Coupled cluster CC3 energy : -198.9075495607582695 Iter. 2: Coupled cluster CC3 energy : -198.9073465324442509 Iter. 3: Coupled cluster CC3 energy : -198.9074774367954603 Iter. 4: Coupled cluster CC3 energy : -198.9074953376488395 Iter. 5: Coupled cluster CC3 energy : -198.9074913633353674 Iter. 6: Coupled cluster CC3 energy : -198.9074915377570676 Iter. 7: Coupled cluster CC3 energy : -198.9074915625328117 Iter. 8: Coupled cluster CC3 energy : -198.9074915394519394 Iter. 9: Coupled cluster CC3 energy : -198.9074915389019793 CC3 energy converged to within 0.10D-07 is -198.907491538902 Final 2-norm of the CC vector function: 9.32401941D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4102714617 Total RSTAR energy: -198.8969001962 Total CC3 energy: -198.9074915389 +--------------------------------------------+ ! 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= 1.207695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0165208271 27.6609387832 2 1.1072414440 30.1295723466 3 1.2077054157 32.8633360789 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.890970711819875 @@ 1 2 -197.800250094875878 @@ 1 3 -197.699786123207076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6986 % Double Excitation Contribution : 3.3014 % ||T1||/||T2|| : 5.4120 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 | | 0.688819 | | 7 7 | 1 1 | 62 | | -0.688819 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039281 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039281 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049114 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.049114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3237 % Double Excitation Contribution : 4.6763 % ||T1||/||T2|| : 4.5149 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 | | -0.250540 | | 6 6 | 1 1 | 55 | | 0.638133 | | 7 7 | 1 1 | 62 | | 0.638133 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047130 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.068454 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.047130 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048714 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0413 % Double Excitation Contribution : 3.9587 % ||T1||/||T2|| : 4.9255 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 | | 0.925854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.042424 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.050988 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.050988 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.056438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.196001 Printed all double excitations greater than 0.039793 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= 1.207705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016521 27.660939 2 1.107241 30.129573 3 1.207705 32.863337 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 -197.699786104682914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6986 % Double Excitation Contribution : 3.3014 % ||T1||/||T2|| : 5.4120 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 | | 0.688819 | | 7 7 | 1 1 | 62 | | -0.688819 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039281 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039281 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049114 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.049114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3237 % Double Excitation Contribution : 4.6763 % ||T1||/||T2|| : 4.5149 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 | | -0.250540 | | 6 6 | 1 1 | 55 | | 0.638133 | | 7 7 | 1 1 | 62 | | 0.638133 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047130 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.068454 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.047130 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048714 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0413 % Double Excitation Contribution : 3.9587 % ||T1||/||T2|| : 4.9255 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 | | 0.925854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.042424 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.050988 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.050988 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.056438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.196001 Printed all double excitations greater than 0.039793 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= 1.107241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016430 27.658456 2 1.107133 30.126610 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= 1.107133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016429 27.658451 2 1.107132 30.126604 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 -197.800359175305687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7151 % Double Excitation Contribution : 3.2849 % ||T1||/||T2|| : 5.4260 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 | | 0.688878 | | 7 7 | 1 1 | 62 | | -0.688878 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039200 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039200 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.048938 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.048938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3628 % Double Excitation Contribution : 4.6372 % ||T1||/||T2|| : 4.5348 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 | | -0.250469 | | 6 6 | 1 1 | 55 | | 0.638332 | | 7 7 | 1 1 | 62 | | 0.638332 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.046936 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.068121 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.046936 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048177 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043068 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016352 27.656349 Converged root to diff. 0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.891139369909411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7292 % Double Excitation Contribution : 3.2708 % ||T1||/||T2|| : 5.4382 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 | | 0.688932 | | 7 7 | 1 1 | 62 | | -0.688932 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039127 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039127 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.048793 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.048793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036171 -------------------------- 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= 1.148560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9493671974 25.8335955642 2 0.9906325403 26.9564826637 3 1.1496536898 31.2836682616 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.958124341524098 @@ 1 2 -197.916858998649104 @@ 1 3 -197.757837849099957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2463 % Double Excitation Contribution (+/-): 0.3615 % / 0.3922 % ||T1||/||T2|| : 11.4748 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 | | 0.662436 | | 7 7 | 1 1 | 62 | | 0.662436 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0331 % Double Excitation Contribution (+/-): 0.2395 % / 0.7274 % ||T1||/||T2|| : 10.1204 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 | | 0.689755 | | 7 7 | 1 1 | 62 | | -0.689755 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.037196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7946 % Double Excitation Contribution (+/-): 0.3257 % / 0.8797 % ||T1||/||T2|| : 9.0533 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 | | 0.954880 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026041 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026041 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021958 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= 1.149654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949369 25.833656 2 0.990635 26.956547 3 1.149656 31.283740 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.757835197441437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2463 % Double Excitation Contribution (+/-): 0.3615 % / 0.3922 % ||T1||/||T2|| : 11.4748 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 | | 0.662436 | | 7 7 | 1 1 | 62 | | 0.662436 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0331 % Double Excitation Contribution (+/-): 0.2395 % / 0.7274 % ||T1||/||T2|| : 10.1204 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 | | 0.689755 | | 7 7 | 1 1 | 62 | | -0.689755 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.037196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7946 % Double Excitation Contribution (+/-): 0.3257 % / 0.8797 % ||T1||/||T2|| : 9.0533 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 | | 0.954880 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026041 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026041 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021958 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= 0.990635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949175 25.828366 2 0.990461 26.951807 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= 0.990461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949175 25.828357 2 0.990460 26.951797 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 -197.917031179942398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2506 % Double Excitation Contribution (+/-): 0.3589 % / 0.3905 % ||T1||/||T2|| : 11.5082 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 | | 0.662467 | | 7 7 | 1 1 | 62 | | 0.662467 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0389 % Double Excitation Contribution (+/-): 0.2382 % / 0.7229 % ||T1||/||T2|| : 10.1513 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 | | 0.689790 | | 7 7 | 1 1 | 62 | | -0.689790 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.036982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019607 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.949175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949132 25.827186 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.958359870376029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2516 % Double Excitation Contribution (+/-): 0.3583 % / 0.3901 % ||T1||/||T2|| : 11.5162 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 | | 0.662474 | | 7 7 | 1 1 | 62 | | 0.662474 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017302 ******************************************************************************* -------------------------- 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= 1.208059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6204627461 16.8836501734 2 0.9408189696 25.6009864542 3 1.2077375590 32.8642107426 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.287028792752210 @@ 2 2 -197.966672569286203 @@ 2 3 -197.699753979906518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4847 % Double Excitation Contribution : 3.5153 % ||T1||/||T2|| : 5.2390 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 | | 0.950436 | | 5 6 | 2 1 | 39 | | -0.220249 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052540 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.056432 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046847 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1966 % Double Excitation Contribution : 3.8034 % ||T1||/||T2|| : 5.0291 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 | | 0.214573 | | 5 6 | 2 1 | 39 | | 0.939606 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.067466 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.052745 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.045408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7198 % Double Excitation Contribution : 6.2802 % ||T1||/||T2|| : 3.8630 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 | | 0.956199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.059074 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.064925 | | 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.051889 | | 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.051575 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.084846 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.087211 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.066169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050121 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= 1.207738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620462 16.883635 2 0.940819 25.600986 3 1.207737 32.864198 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.699754440943707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4847 % Double Excitation Contribution : 3.5153 % ||T1||/||T2|| : 5.2390 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 | | 0.950436 | | 5 6 | 2 1 | 39 | | -0.220248 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052540 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.056433 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046847 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1966 % Double Excitation Contribution : 3.8034 % ||T1||/||T2|| : 5.0291 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 | | 0.214571 | | 5 6 | 2 1 | 39 | | 0.939607 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.067466 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.052745 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.045408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7198 % Double Excitation Contribution : 6.2802 % ||T1||/||T2|| : 3.8630 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 | | 0.956199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.059074 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.064925 | | 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.051889 | | 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.051575 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.084846 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.087211 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.066169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050121 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.940819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620154 16.875241 2 0.940915 25.603591 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.966576870434778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5285 % Double Excitation Contribution : 3.4715 % ||T1||/||T2|| : 5.2732 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 | | 0.950835 | | 5 6 | 2 1 | 39 | | -0.219611 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052142 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.055717 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046107 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196498 Printed all double excitations greater than 0.037264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2483 % Double Excitation Contribution : 3.7517 % ||T1||/||T2|| : 5.0650 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 | | 0.213547 | | 5 6 | 2 1 | 39 | | 0.940116 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.066345 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.051704 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.045306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038739 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619868 16.867456 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619867 16.867447 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.287624248631232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5733 % Double Excitation Contribution : 3.4267 % ||T1||/||T2|| : 5.3087 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 | | 0.951218 | | 5 6 | 2 1 | 39 | | -0.219065 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051725 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.054989 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.045357 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037023 ******************************************************************************* -------------------------- 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= 1.170993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5743994064 15.6302029368 2 0.8970575930 24.4101788208 3 1.1708300669 31.8599067946 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.333092132527781 @@ 2 2 -198.010433945929123 @@ 2 3 -197.736661472016010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9366 % Double Excitation Contribution (+/-): 0.2809 % / 0.7824 % ||T1||/||T2|| : 9.6458 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 | | 0.934655 | | 5 6 | 2 1 | 39 | | -0.305897 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029662 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.020965 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7685 % Double Excitation Contribution (+/-): 0.2980 % / 0.9335 % ||T1||/||T2|| : 8.9556 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 | | 0.301683 | | 5 6 | 2 1 | 39 | | 0.925177 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023873 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.022576 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0042 % Double Excitation Contribution (+/-): 0.4963 % / 1.4995 % ||T1||/||T2|| : 7.0074 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 | | 0.937313 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.031669 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.031908 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.050685 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.042436 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.034114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028255 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= 1.170830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574399 15.630192 2 0.897057 24.410173 3 1.170830 31.859893 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.736661969877474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9366 % Double Excitation Contribution (+/-): 0.2809 % / 0.7824 % ||T1||/||T2|| : 9.6458 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 | | 0.934655 | | 5 6 | 2 1 | 39 | | -0.305896 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029662 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.020965 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7685 % Double Excitation Contribution (+/-): 0.2980 % / 0.9335 % ||T1||/||T2|| : 8.9556 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 | | 0.301682 | | 5 6 | 2 1 | 39 | | 0.925177 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023873 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.022576 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0042 % Double Excitation Contribution (+/-): 0.4963 % / 1.4995 % ||T1||/||T2|| : 7.0074 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 | | 0.937313 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.031669 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.031908 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.050685 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.042436 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.034114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028255 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= 0.897057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574120 15.622613 2 0.897082 24.410842 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.010409559689577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9495 % Double Excitation Contribution (+/-): 0.2774 % / 0.7731 % ||T1||/||T2|| : 9.7052 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 | | 0.935019 | | 5 6 | 2 1 | 39 | | -0.305084 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029309 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.020656 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7865 % Double Excitation Contribution (+/-): 0.2934 % / 0.9202 % ||T1||/||T2|| : 9.0224 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 | | 0.300455 | | 5 6 | 2 1 | 39 | | 0.925683 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023393 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.022076 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022032 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573874 15.615907 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573874 15.615896 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.333617920954055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9626 % Double Excitation Contribution (+/-): 0.2739 % / 0.7635 % ||T1||/||T2|| : 9.7669 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 | | 0.935374 | | 5 6 | 2 1 | 39 | | -0.304303 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.028929 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020371 ******************************************************************************* -------------------------- 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= 1.208059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6204627461 16.8836501734 2 0.9408189696 25.6009864542 3 1.2077375590 32.8642107426 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.287028792752210 @@ 3 2 -197.966672569286175 @@ 3 3 -197.699753979906546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4847 % Double Excitation Contribution : 3.5153 % ||T1||/||T2|| : 5.2390 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 | | 0.950436 | | 5 7 | 2 1 | 42 | | -0.220249 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052540 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046847 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.056432 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1966 % Double Excitation Contribution : 3.8034 % ||T1||/||T2|| : 5.0291 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 | | 0.214573 | | 5 7 | 2 1 | 42 | | 0.939606 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.052745 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.067466 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.045408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7198 % Double Excitation Contribution : 6.2802 % ||T1||/||T2|| : 3.8630 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 | | 0.956199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.059074 | | 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.051889 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.064925 | | 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.051575 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.066169 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.084846 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.087211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050121 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= 1.207738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620462 16.883635 2 0.940819 25.600986 3 1.207737 32.864198 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.699754440943735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4847 % Double Excitation Contribution : 3.5153 % ||T1||/||T2|| : 5.2390 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 | | 0.950436 | | 5 7 | 2 1 | 42 | | -0.220248 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052540 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046847 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.056433 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1966 % Double Excitation Contribution : 3.8034 % ||T1||/||T2|| : 5.0291 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 | | 0.214571 | | 5 7 | 2 1 | 42 | | 0.939607 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.052745 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.067466 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.045408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7198 % Double Excitation Contribution : 6.2802 % ||T1||/||T2|| : 3.8630 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 | | 0.956199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.059074 | | 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.051889 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.064925 | | 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.051575 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.066169 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.084846 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.087211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050121 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.940819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620154 16.875241 2 0.940915 25.603591 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.966576870434778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5285 % Double Excitation Contribution : 3.4715 % ||T1||/||T2|| : 5.2732 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 | | 0.950835 | | 5 7 | 2 1 | 42 | | -0.219611 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052142 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046107 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.055717 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196498 Printed all double excitations greater than 0.037264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2483 % Double Excitation Contribution : 3.7517 % ||T1||/||T2|| : 5.0650 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 | | 0.213547 | | 5 7 | 2 1 | 42 | | 0.940116 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.051704 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.066345 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.045306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038739 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619868 16.867456 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619867 16.867447 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.287624248631232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5733 % Double Excitation Contribution : 3.4267 % ||T1||/||T2|| : 5.3087 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 | | 0.951218 | | 5 7 | 2 1 | 42 | | -0.219065 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051725 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.045357 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.054989 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037023 ******************************************************************************* -------------------------- 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= 1.170993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5743994064 15.6302029368 2 0.8970575930 24.4101788208 3 1.1708300669 31.8599067946 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.333092132527781 @@ 3 2 -198.010433945929123 @@ 3 3 -197.736661472016038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9366 % Double Excitation Contribution (+/-): 0.2809 % / 0.7824 % ||T1||/||T2|| : 9.6458 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 | | 0.934655 | | 5 7 | 2 1 | 42 | | -0.305897 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.020965 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029662 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7685 % Double Excitation Contribution (+/-): 0.2980 % / 0.9335 % ||T1||/||T2|| : 8.9556 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 | | 0.301683 | | 5 7 | 2 1 | 42 | | 0.925177 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029475 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023873 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0042 % Double Excitation Contribution (+/-): 0.4963 % / 1.4995 % ||T1||/||T2|| : 7.0074 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 | | 0.937313 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.031669 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.031908 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.034114 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.050685 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.042436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028255 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= 1.170830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574399 15.630192 2 0.897057 24.410173 3 1.170830 31.859893 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.736661969877503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9366 % Double Excitation Contribution (+/-): 0.2809 % / 0.7824 % ||T1||/||T2|| : 9.6458 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 | | 0.934655 | | 5 7 | 2 1 | 42 | | -0.305896 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.020965 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029662 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7685 % Double Excitation Contribution (+/-): 0.2980 % / 0.9335 % ||T1||/||T2|| : 8.9556 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 | | 0.301682 | | 5 7 | 2 1 | 42 | | 0.925177 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029475 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023873 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0042 % Double Excitation Contribution (+/-): 0.4963 % / 1.4995 % ||T1||/||T2|| : 7.0074 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 | | 0.937313 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.031669 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.031908 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.034114 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.050685 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.042436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028255 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= 0.897057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574120 15.622613 2 0.897082 24.410842 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.010409559689577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9495 % Double Excitation Contribution (+/-): 0.2774 % / 0.7731 % ||T1||/||T2|| : 9.7052 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 | | 0.935019 | | 5 7 | 2 1 | 42 | | -0.305084 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.020656 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029309 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7865 % Double Excitation Contribution (+/-): 0.2934 % / 0.9202 % ||T1||/||T2|| : 9.0224 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 | | 0.300455 | | 5 7 | 2 1 | 42 | | 0.925683 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028919 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023393 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022032 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573874 15.615907 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573874 15.615896 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.333617920954055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9626 % Double Excitation Contribution (+/-): 0.2739 % / 0.7635 % ||T1||/||T2|| : 9.7669 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 | | 0.935374 | | 5 7 | 2 1 | 42 | | -0.304303 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.028929 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020371 ******************************************************************************* -------------------------- 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= 1.302099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0142293153 27.5985835766 2 1.0166154040 27.6635123514 3 1.2868125969 35.0159519809 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.893262223565728 @@ 4 2 -197.890876134922820 @@ 4 3 -197.620678941986682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6874 % Double Excitation Contribution : 3.3126 % ||T1||/||T2|| : 5.4026 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 | | -0.687122 | | 7 6 | 1 1 | 24 | | 0.687122 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043924 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043924 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043924 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0933 % Double Excitation Contribution : 3.9067 % ||T1||/||T2|| : 4.9595 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 | | 0.686652 | | 7 6 | 1 1 | 24 | | 0.686652 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.051454 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.046811 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046811 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.051454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196054 Printed all double excitations greater than 0.039531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8430 % Double Excitation Contribution : 96.1570 % ||T1||/||T2|| : 0.1999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.137276 | | 3 2 | 1 1 | 7 | | 0.137275 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.787194 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.354272 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.354273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.039207 Printed all double excitations greater than 0.196119 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= 1.286813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.014213 27.598134 2 1.016601 27.663127 3 1.287420 35.032472 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= 1.287420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.014214 27.598159 2 1.016602 27.663150 3 1.287396 35.031822 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.620095744736176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6895 % Double Excitation Contribution : 3.3105 % ||T1||/||T2|| : 5.4043 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 | | -0.687131 | | 7 6 | 1 1 | 24 | | 0.687131 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043904 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043904 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043904 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196662 Printed all double excitations greater than 0.036390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0965 % Double Excitation Contribution : 3.9035 % ||T1||/||T2|| : 4.9617 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 | | 0.686664 | | 7 6 | 1 1 | 24 | | 0.686664 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.051432 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.046787 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046787 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.051432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196058 Printed all double excitations greater than 0.039514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1504 % Double Excitation Contribution : 95.8496 % ||T1||/||T2|| : 0.2081 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 | | 0.142844 | | 3 2 | 1 1 | 7 | | 0.142844 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.785416 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.354085 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.354085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.040745 Printed all double excitations greater than 0.195806 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013920 27.590176 2 1.016351 27.656320 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013920 27.590167 2 1.016351 27.656312 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 -197.891140737640939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7258 % Double Excitation Contribution : 3.2742 % ||T1||/||T2|| : 5.4352 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 | | -0.687277 | | 7 6 | 1 1 | 24 | | 0.687277 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043466 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043466 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043466 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1530 % Double Excitation Contribution : 3.8470 % ||T1||/||T2|| : 4.9994 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 | | 0.686877 | | 7 6 | 1 1 | 24 | | 0.686877 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.050986 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.046320 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046320 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.050986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039228 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013917 27.590080 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.893574707444714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7258 % Double Excitation Contribution : 3.2742 % ||T1||/||T2|| : 5.4352 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 | | -0.687277 | | 7 6 | 1 1 | 24 | | 0.687277 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043466 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043466 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043466 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036190 ******************************************************************************* -------------------------- 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= 1.291033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9907996168 26.9610290470 2 1.0140340871 27.5932711469 3 1.2392409951 33.7214628457 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.916691922130894 @@ 4 2 -197.893457451770303 @@ 4 3 -197.668250543827384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0272 % Double Excitation Contribution (+/-): 0.2409 % / 0.7319 % ||T1||/||T2|| : 10.0895 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 | | 0.689730 | | 7 6 | 1 1 | 24 | | 0.689730 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020567 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7857 % Double Excitation Contribution (+/-): 0.2608 % / 0.9535 % ||T1||/||T2|| : 9.0194 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 | | -0.694754 | | 7 6 | 1 1 | 24 | | 0.694754 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.024568 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0470 % Double Excitation Contribution (+/-): 1.3817 % / 96.5713 % ||T1||/||T2|| : 0.1446 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 | | -0.071641 | | 3 2 | 1 1 | 7 | | 0.071641 | | 6 7 | 1 1 | 31 | | -0.070051 | | 7 6 | 1 1 | 24 | | 0.070051 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.798138 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.352313 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.352313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.028615 Printed all double excitations greater than 0.197942 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= 1.239241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990738 26.959362 2 1.013982 27.591850 3 1.241502 33.782976 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= 1.241502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990744 26.959503 2 1.013987 27.591992 3 1.241405 33.780355 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.666086314104319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0292 % Double Excitation Contribution (+/-): 0.2404 % / 0.7303 % ||T1||/||T2|| : 10.1001 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 | | 0.689744 | | 7 6 | 1 1 | 24 | | 0.689743 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020531 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7896 % Double Excitation Contribution (+/-): 0.2602 % / 0.9502 % ||T1||/||T2|| : 9.0341 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 | | -0.694767 | | 7 6 | 1 1 | 24 | | 0.694767 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.024531 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0943 % Double Excitation Contribution (+/-): 1.3846 % / 96.5211 % ||T1||/||T2|| : 0.1463 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 | | -0.073809 | | 3 2 | 1 1 | 7 | | 0.073809 | | 6 7 | 1 1 | 31 | | -0.069472 | | 7 6 | 1 1 | 24 | | 0.069472 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.796584 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.353523 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.353523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.028944 Printed all double excitations greater than 0.197895 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990482 26.952393 2 1.013761 27.585827 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990482 26.952380 2 1.013760 27.585814 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.893731490907157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0380 % Double Excitation Contribution (+/-): 0.2384 % / 0.7236 % ||T1||/||T2|| : 10.1465 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 | | 0.689791 | | 7 6 | 1 1 | 24 | | 0.689791 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020354 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8061 % Double Excitation Contribution (+/-): 0.2579 % / 0.9360 % ||T1||/||T2|| : 9.0972 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 | | -0.694836 | | 7 6 | 1 1 | 24 | | 0.694836 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.024339 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021853 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.990482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990463 26.951864 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.917028748211550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0388 % Double Excitation Contribution (+/-): 0.2382 % / 0.7230 % ||T1||/||T2|| : 10.1509 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 | | 0.689795 | | 7 6 | 1 1 | 24 | | 0.689795 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020337 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019608 ******************************************************************************* -------------------------- 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= 1.077748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8133703402 22.1329328323 2 0.8609888546 23.4286985223 3 1.0786472252 29.3514840730 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.094121198698105 @@ 5 2 -198.046502684327805 @@ 5 3 -197.828844313661392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5170 % Double Excitation Contribution : 3.4830 % ||T1||/||T2|| : 5.2641 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 | | -0.692904 | | 3 7 | 1 1 | 63 | | 0.692904 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.059345 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.047016 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059345 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.047016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.037326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1725 % Double Excitation Contribution : 3.8275 % ||T1||/||T2|| : 5.0127 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 | | 0.684580 | | 3 7 | 1 1 | 63 | | 0.684580 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059108 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.043086 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044395 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.043086 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059108 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.044395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9154 % Double Excitation Contribution : 4.0846 % ||T1||/||T2|| : 4.8459 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 | | 0.955724 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.053455 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.077728 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.043506 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.043506 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040421 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= 1.078647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813372 22.132970 2 0.860991 23.428748 3 1.078649 29.351522 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.828842931336766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5170 % Double Excitation Contribution : 3.4830 % ||T1||/||T2|| : 5.2641 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 | | -0.692904 | | 3 7 | 1 1 | 63 | | 0.692904 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.059345 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.047016 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059345 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.047016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.037326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1725 % Double Excitation Contribution : 3.8275 % ||T1||/||T2|| : 5.0127 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 | | 0.684580 | | 3 7 | 1 1 | 63 | | 0.684580 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059108 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.043086 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044395 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.043086 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059108 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.044395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9154 % Double Excitation Contribution : 4.0846 % ||T1||/||T2|| : 4.8459 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 | | 0.955724 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.053455 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.077728 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.043506 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.043506 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040421 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= 0.860991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813145 22.126788 2 0.860679 23.420273 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= 0.860679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813144 22.126777 2 0.860679 23.420259 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 -198.046812848159789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5482 % Double Excitation Contribution : 3.4518 % ||T1||/||T2|| : 5.2887 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 | | -0.693018 | | 3 7 | 1 1 | 63 | | 0.693018 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.059007 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.046736 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059007 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.046736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2104 % Double Excitation Contribution : 3.7896 % ||T1||/||T2|| : 5.0387 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 | | 0.684732 | | 3 7 | 1 1 | 63 | | 0.684732 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.058727 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042726 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044090 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042726 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058727 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.044090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038934 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813099 22.125548 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.094392599284220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5546 % Double Excitation Contribution : 3.4454 % ||T1||/||T2|| : 5.2938 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 | | -0.693041 | | 3 7 | 1 1 | 63 | | 0.693041 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.058936 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.046681 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058936 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.046681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037124 ******************************************************************************* -------------------------- 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= 1.018389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7628978136 20.7595055202 2 0.7944621647 21.6184152035 3 1.0197397979 27.7485314355 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.144593725252122 @@ 5 2 -198.113029374216950 @@ 5 3 -197.887751740976483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1001 % Double Excitation Contribution (+/-): 0.3033 % / 0.5966 % ||T1||/||T2|| : 10.4941 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 | | 0.694096 | | 3 7 | 1 1 | 63 | | 0.694096 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021790 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9627 % Double Excitation Contribution (+/-): 0.2672 % / 0.7701 % ||T1||/||T2|| : 9.7677 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 | | 0.700179 | | 3 7 | 1 1 | 63 | | -0.700179 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.022144 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022587 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.022144 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9203 % Double Excitation Contribution (+/-): 0.3033 % / 0.7764 % ||T1||/||T2|| : 9.5717 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 | | 0.933211 | | 5 1 | 2 2 | 16 | | -0.303114 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.024748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020782 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= 1.019740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762901 20.759592 2 0.794465 21.618503 3 1.019742 27.748600 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.887749238213189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1001 % Double Excitation Contribution (+/-): 0.3033 % / 0.5966 % ||T1||/||T2|| : 10.4941 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 | | 0.694096 | | 3 7 | 1 1 | 63 | | 0.694096 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021790 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9627 % Double Excitation Contribution (+/-): 0.2672 % / 0.7701 % ||T1||/||T2|| : 9.7677 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 | | 0.700179 | | 3 7 | 1 1 | 63 | | -0.700179 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.022144 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022587 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.022144 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9203 % Double Excitation Contribution (+/-): 0.3033 % / 0.7764 % ||T1||/||T2|| : 9.5717 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 | | 0.933211 | | 5 1 | 2 2 | 16 | | -0.303114 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.024748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020782 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= 0.794465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762621 20.751979 2 0.794213 21.611637 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= 0.794213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762621 20.751965 2 0.794213 21.611622 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 -198.113279010452118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1083 % Double Excitation Contribution (+/-): 0.3005 % / 0.5911 % ||T1||/||T2|| : 10.5428 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 | | 0.694128 | | 3 7 | 1 1 | 63 | | 0.694128 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021599 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9723 % Double Excitation Contribution (+/-): 0.2647 % / 0.7630 % ||T1||/||T2|| : 9.8137 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 | | 0.700216 | | 3 7 | 1 1 | 63 | | -0.700216 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.021984 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022386 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.021984 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020275 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762587 20.751055 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 -198.144904271386594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1093 % Double Excitation Contribution (+/-): 0.3002 % / 0.5905 % ||T1||/||T2|| : 10.5488 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 | | 0.694133 | | 3 7 | 1 1 | 63 | | 0.694133 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021580 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018875 ******************************************************************************* -------------------------- 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= 1.104406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7105163281 19.3341327926 2 0.8848128890 24.0769834753 3 1.1036018935 30.0305351396 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.196975210758694 @@ 6 2 -198.022678649946073 @@ 6 3 -197.803889645375619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1887 % Double Excitation Contribution : 3.8113 % ||T1||/||T2|| : 5.0237 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 | | 0.970847 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045140 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049804 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048727 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041806 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.070721 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8023 % Double Excitation Contribution : 4.1977 % ||T1||/||T2|| : 4.7773 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 | | 0.960401 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042517 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.073911 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.057500 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.047328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3192 % Double Excitation Contribution : 6.6808 % ||T1||/||T2|| : 3.7374 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 | | 0.913599 | | 5 2 | 2 1 | 16 | | -0.260378 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.085475 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.070748 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.104465 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.053963 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.057083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051694 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= 1.103602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710515 19.334093 2 0.884812 24.076946 3 1.103601 30.030517 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 -197.803890303168970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1887 % Double Excitation Contribution : 3.8113 % ||T1||/||T2|| : 5.0237 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 | | 0.970847 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045140 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049804 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048727 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041806 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.070721 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8023 % Double Excitation Contribution : 4.1977 % ||T1||/||T2|| : 4.7773 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 | | 0.960401 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042517 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.073911 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.057500 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.047328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3192 % Double Excitation Contribution : 6.6808 % ||T1||/||T2|| : 3.7374 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 | | 0.913599 | | 5 2 | 2 1 | 16 | | -0.260378 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.085475 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.070748 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.104465 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.053963 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.057083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051694 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= 0.884812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710245 19.326759 2 0.884565 24.070235 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= 0.884565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710245 19.326748 2 0.884565 24.070225 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.022927004061557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2272 % Double Excitation Contribution : 3.7728 % ||T1||/||T2|| : 5.0503 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 | | 0.971033 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045004 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049481 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048400 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041461 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.070117 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8489 % Double Excitation Contribution : 4.1511 % ||T1||/||T2|| : 4.8052 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 | | 0.960634 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042410 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.073326 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.056930 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.047011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040749 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710062 19.321773 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710062 19.321766 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 -198.197429691241950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2546 % Double Excitation Contribution : 3.7454 % ||T1||/||T2|| : 5.0695 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 | | 0.971170 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.044904 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049249 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048169 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041218 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.069686 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.051632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038706 ******************************************************************************* -------------------------- 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= 1.064634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6922664659 18.8375287785 2 0.8756335440 23.8272007918 3 1.0639892537 28.9526203772 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.215225073029359 @@ 6 2 -198.031857994943692 @@ 6 3 -197.843502285219557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8637 % Double Excitation Contribution (+/-): 0.3130 % / 0.8233 % ||T1||/||T2|| : 9.3276 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 | | 0.986324 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022665 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026266 | | 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021484 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.031214 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.2995 % / 0.9295 % ||T1||/||T2|| : 8.9649 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 | | 0.975701 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.033880 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023380 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.029330 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0369 % Double Excitation Contribution (+/-): 0.4428 % / 1.5203 % ||T1||/||T2|| : 7.0668 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 | | 0.898664 | | 5 2 | 2 1 | 16 | | -0.353256 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.043812 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.029541 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.035124 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.048720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 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= 1.063989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692265 18.837478 2 0.875632 23.827150 3 1.063988 28.952579 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.843503803567387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8637 % Double Excitation Contribution (+/-): 0.3130 % / 0.8233 % ||T1||/||T2|| : 9.3276 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 | | 0.986324 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022665 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026266 | | 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021484 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.031214 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.2995 % / 0.9295 % ||T1||/||T2|| : 8.9649 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 | | 0.975702 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.033880 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023380 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.029330 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0369 % Double Excitation Contribution (+/-): 0.4428 % / 1.5203 % ||T1||/||T2|| : 7.0668 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 | | 0.898664 | | 5 2 | 2 1 | 16 | | -0.353256 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.043812 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.029541 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.035124 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.048720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 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= 0.875632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692008 18.830501 2 0.875391 23.820592 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= 0.875391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692008 18.830484 2 0.875390 23.820575 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.032101491608586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8736 % Double Excitation Contribution (+/-): 0.3103 % / 0.8161 % ||T1||/||T2|| : 9.3689 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 | | 0.986373 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022607 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026105 | | 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021337 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.030971 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7829 % Double Excitation Contribution (+/-): 0.2966 % / 0.9205 % ||T1||/||T2|| : 9.0088 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 | | 0.975761 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.033628 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023149 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.029090 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022065 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.691793 18.824645 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.691793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.691792 18.824631 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 -198.215699046046893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8824 % Double Excitation Contribution (+/-): 0.3079 % / 0.8097 % ||T1||/||T2|| : 9.4061 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 | | 0.986417 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022553 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025964 | | 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021207 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.030755 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021144 ******************************************************************************* -------------------------- 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= 1.104406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7105163281 19.3341327926 2 0.8848128890 24.0769834753 3 1.1036018935 30.0305351396 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.196975210758694 @@ 7 2 -198.022678649946073 @@ 7 3 -197.803889645375648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1887 % Double Excitation Contribution : 3.8113 % ||T1||/||T2|| : 5.0237 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 | | 0.970847 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045140 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049804 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041806 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048727 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052597 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.070721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8023 % Double Excitation Contribution : 4.1977 % ||T1||/||T2|| : 4.7773 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 | | 0.960401 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042517 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.047328 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.057500 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.073911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3192 % Double Excitation Contribution : 6.6808 % ||T1||/||T2|| : 3.7374 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 | | 0.913599 | | 5 3 | 2 1 | 19 | | -0.260378 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.085475 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.104465 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.070748 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.053963 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.057083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051694 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= 1.103602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710515 19.334093 2 0.884812 24.076946 3 1.103601 30.030517 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 -197.803890303168998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1887 % Double Excitation Contribution : 3.8113 % ||T1||/||T2|| : 5.0237 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 | | 0.970847 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045140 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049804 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041806 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048727 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052597 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.070721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8023 % Double Excitation Contribution : 4.1977 % ||T1||/||T2|| : 4.7773 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 | | 0.960401 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042517 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.047328 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.057500 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.073911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3192 % Double Excitation Contribution : 6.6808 % ||T1||/||T2|| : 3.7374 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 | | 0.913599 | | 5 3 | 2 1 | 19 | | -0.260378 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.085475 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.104465 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.070748 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.053963 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.057083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051694 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= 0.884812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710245 19.326759 2 0.884565 24.070235 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= 0.884565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710245 19.326748 2 0.884565 24.070225 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.022927004061557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2272 % Double Excitation Contribution : 3.7728 % ||T1||/||T2|| : 5.0503 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 | | 0.971033 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045004 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049481 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041461 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048400 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052033 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.070117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8489 % Double Excitation Contribution : 4.1511 % ||T1||/||T2|| : 4.8052 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 | | 0.960634 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042410 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.047011 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.056930 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.073326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040749 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710062 19.321773 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710062 19.321766 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 -198.197429691241950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2546 % Double Excitation Contribution : 3.7454 % ||T1||/||T2|| : 5.0695 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 | | 0.971170 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.044904 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049249 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041218 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048169 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.051632 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.069686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038706 ******************************************************************************* -------------------------- 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= 1.064634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6922664659 18.8375287785 2 0.8756335440 23.8272007918 3 1.0639892537 28.9526203772 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.215225073029387 @@ 7 2 -198.031857994943721 @@ 7 3 -197.843502285219557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8637 % Double Excitation Contribution (+/-): 0.3130 % / 0.8233 % ||T1||/||T2|| : 9.3276 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 | | 0.986324 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022665 | | 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021484 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026266 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026992 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.031214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.2995 % / 0.9295 % ||T1||/||T2|| : 8.9649 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 | | 0.975701 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023380 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024498 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.029330 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.033880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0369 % Double Excitation Contribution (+/-): 0.4428 % / 1.5203 % ||T1||/||T2|| : 7.0668 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 | | 0.898664 | | 5 3 | 2 1 | 19 | | -0.353256 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.043812 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.029541 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.048720 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.035124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 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= 1.063989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692265 18.837478 2 0.875632 23.827150 3 1.063988 28.952579 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.843503803567415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8637 % Double Excitation Contribution (+/-): 0.3130 % / 0.8233 % ||T1||/||T2|| : 9.3276 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 | | 0.986324 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022665 | | 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021484 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026266 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026992 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.031214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.2995 % / 0.9295 % ||T1||/||T2|| : 8.9649 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 | | 0.975702 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023380 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024498 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.029330 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.033880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0369 % Double Excitation Contribution (+/-): 0.4428 % / 1.5203 % ||T1||/||T2|| : 7.0668 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 | | 0.898664 | | 5 3 | 2 1 | 19 | | -0.353256 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.043812 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.029541 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.048720 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.035124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 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= 0.875632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692008 18.830501 2 0.875391 23.820592 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= 0.875391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692008 18.830484 2 0.875390 23.820575 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.032101491608586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8736 % Double Excitation Contribution (+/-): 0.3103 % / 0.8161 % ||T1||/||T2|| : 9.3689 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 | | 0.986373 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022607 | | 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021337 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026105 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026759 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.030971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7829 % Double Excitation Contribution (+/-): 0.2966 % / 0.9205 % ||T1||/||T2|| : 9.0088 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 | | 0.975761 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023149 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024357 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.029090 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.033628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022065 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.691793 18.824645 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.691793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.691792 18.824631 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 -198.215699046046893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8824 % Double Excitation Contribution (+/-): 0.3079 % / 0.8097 % ||T1||/||T2|| : 9.4061 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 | | 0.986417 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022553 | | 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021207 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025964 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026553 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.030755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021144 ******************************************************************************* -------------------------- 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= 1.507166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8139527194 22.1487801752 2 0.8161202021 22.2077603799 3 1.3685421598 37.2399265173 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.093538819542914 @@ 8 2 -198.091371336835806 @@ 8 3 -197.538949379121618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4423 % Double Excitation Contribution : 3.5577 % ||T1||/||T2|| : 5.2065 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 | | 0.692628 | | 3 6 | 1 1 | 24 | | 0.692628 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.045723 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.038536 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038536 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.045723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6090 % Double Excitation Contribution : 3.3910 % ||T1||/||T2|| : 5.3376 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 | | -0.693002 | | 3 6 | 1 1 | 24 | | 0.693002 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.045180 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037425 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.037425 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.045180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0552 % Double Excitation Contribution : 99.9448 % ||T1||/||T2|| : 0.0235 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 | | 0.015411 | | 3 6 | 1 1 | 24 | | 0.015411 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.612927 | | 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.279975 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.612926 | | 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.279974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.004699 Printed all double excitations greater than 0.199945 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= 1.368542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813741 22.143018 2 0.815899 22.201743 3 1.375479 37.428676 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= 1.375479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813754 22.143369 2 0.815913 22.202115 3 1.375146 37.419622 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= 1.375146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813753 22.143352 2 0.815912 22.202097 3 1.375162 37.420058 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.532329685834753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4685 % Double Excitation Contribution : 3.5315 % ||T1||/||T2|| : 5.2265 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 | | 0.692724 | | 3 6 | 1 1 | 24 | | 0.692724 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.045435 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.038258 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038258 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.045435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6339 % Double Excitation Contribution : 3.3661 % ||T1||/||T2|| : 5.3580 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 | | -0.693093 | | 3 6 | 1 1 | 24 | | 0.693093 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.044888 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037146 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.037146 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.044889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0553 % Double Excitation Contribution : 99.9447 % ||T1||/||T2|| : 0.0235 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 | | 0.015416 | | 3 6 | 1 1 | 24 | | 0.015416 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.610540 | | 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.284365 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.610538 | | 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.284364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.004704 Printed all double excitations greater than 0.199945 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= 0.815912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813103 22.125651 2 0.815234 22.183636 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= 0.815234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813102 22.125627 2 0.815233 22.183610 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 -198.092258844447741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5543 % Double Excitation Contribution : 3.4457 % ||T1||/||T2|| : 5.2936 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 | | 0.693040 | | 3 6 | 1 1 | 24 | | 0.693040 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.044496 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037361 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.037361 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.044496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7154 % Double Excitation Contribution : 3.2846 % ||T1||/||T2|| : 5.4264 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 | | -0.693392 | | 3 6 | 1 1 | 24 | | 0.693392 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.043948 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.043948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036247 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813099 22.125552 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.094392453111283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5543 % Double Excitation Contribution : 3.4457 % ||T1||/||T2|| : 5.2936 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 | | 0.693040 | | 3 6 | 1 1 | 24 | | 0.693040 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.044496 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037361 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.037361 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.044496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037125 ******************************************************************************* -------------------------- 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= 1.494222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7951571767 21.6373274416 2 0.8175292971 22.2461038071 3 1.3063834825 35.5485028677 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.112334362236169 @@ 8 2 -198.089962241771389 @@ 8 3 -197.601108056407242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9377 % Double Excitation Contribution (+/-): 0.2736 % / 0.7887 % ||T1||/||T2|| : 9.6506 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 | | 0.700083 | | 3 6 | 1 1 | 24 | | 0.700083 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022023 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8228 % Double Excitation Contribution (+/-): 0.3102 % / 0.8670 % ||T1||/||T2|| : 9.1622 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 | | -0.700896 | | 3 6 | 1 1 | 24 | | 0.700896 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022417 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0449 % Double Excitation Contribution (+/-): 25.5803 % / 74.3748 % ||T1||/||T2|| : 0.0212 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 | | 0.013679 | | 2 7 | 3 1 | 33 | | -0.004673 | | 3 6 | 1 1 | 24 | | -0.013679 | | 3 6 | 3 1 | 26 | | 0.004673 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.433130 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.523604 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.217679 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.255180 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.523604 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.255180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.004239 Printed all double excitations greater than 0.199955 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= 1.306383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794849 21.628951 2 0.817239 22.238192 3 1.316183 35.815154 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= 1.316183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794877 21.629709 2 0.817267 22.238967 3 1.315700 35.802024 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= 1.315700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794876 21.629672 2 0.817266 22.238928 3 1.315724 35.802671 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.591767543960600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9484 % Double Excitation Contribution (+/-): 0.2708 % / 0.7808 % ||T1||/||T2|| : 9.7001 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 | | 0.700124 | | 3 6 | 1 1 | 24 | | 0.700124 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021830 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8355 % Double Excitation Contribution (+/-): 0.3066 % / 0.8579 % ||T1||/||T2|| : 9.2129 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 | | -0.700944 | | 3 6 | 1 1 | 24 | | 0.700944 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022217 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0460 % Double Excitation Contribution (+/-): 25.3547 % / 74.5993 % ||T1||/||T2|| : 0.0214 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 | | 0.013780 | | 2 7 | 3 1 | 33 | | -0.004712 | | 3 6 | 1 1 | 24 | | -0.013780 | | 3 6 | 3 1 | 26 | | 0.004712 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.428131 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.521578 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.221525 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.260450 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.521578 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.260450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.004289 Printed all double excitations greater than 0.199954 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= 0.817266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794235 21.612238 2 0.816666 22.222612 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= 0.816666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794234 21.612203 2 0.816665 22.222576 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.090826880586775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9714 % Double Excitation Contribution (+/-): 0.2649 % / 0.7637 % ||T1||/||T2|| : 9.8090 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 | | 0.700213 | | 3 6 | 1 1 | 24 | | 0.700213 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021422 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8630 % Double Excitation Contribution (+/-): 0.2988 % / 0.8383 % ||T1||/||T2|| : 9.3246 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 | | -0.701047 | | 3 6 | 1 1 | 24 | | 0.701047 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021789 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.021789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021326 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.794234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794215 21.611687 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.113276624977715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9723 % Double Excitation Contribution (+/-): 0.2647 % / 0.7630 % ||T1||/||T2|| : 9.8134 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 | | 0.700217 | | 3 6 | 1 1 | 24 | | 0.700217 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021410 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020275 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.4102714617 Total MP2 energy: -198.8900101406 Total CC2 energy: -198.8921936138 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0146802 | 27.61085 | 222696.568 | 97.64 | | ^1Ag | 2 | 1.1011430 | 29.96362 | 241672.946 | 96.84 | | ^1Ag | 3 | 1.2057930 | 32.81130 | 264640.982 | 97.08 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9463937 | 25.75268 | 207709.400 | 99.34 | | ^3Ag | 2 | 0.9873290 | 26.86659 | 216693.676 | 99.17 | | ^3Ag | 3 | 1.1482804 | 31.24630 | 252018.417 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6143172 | 16.71642 | 134827.049 | 97.21 | | ^1B3u | 2 | 0.9419963 | 25.63302 | 206744.290 | 97.38 | | ^1B3u | 3 | 1.2061069 | 32.81984 | 264709.854 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5697217 | 15.50292 | 125039.468 | 99.10 | | ^3B3u | 2 | 0.8989656 | 24.46210 | 197300.137 | 99.11 | | ^3B3u | 3 | 1.1708646 | 31.86085 | 256975.072 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6143172 | 16.71642 | 134827.049 | 97.21 | | ^1B2u | 2 | 0.9419963 | 25.63302 | 206744.290 | 97.38 | | ^1B2u | 3 | 1.2061069 | 32.81984 | 264709.854 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5697217 | 15.50292 | 125039.468 | 99.10 | | ^3B2u | 2 | 0.8989656 | 24.46210 | 197300.137 | 99.11 | | ^3B2u | 3 | 1.1708646 | 31.86085 | 256975.072 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0107805 | 27.50474 | 221840.685 | 97.45 | | ^1B1g | 2 | 1.0146804 | 27.61086 | 222696.603 | 97.27 | | ^1B1g | 3 | 1.3006330 | 35.39202 | 285455.935 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9873298 | 26.86661 | 216693.842 | 99.17 | | ^3B1g | 2 | 1.0118342 | 27.53341 | 222071.943 | 99.07 | | ^3B1g | 3 | 1.2874534 | 35.03339 | 282563.367 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8100672 | 22.04305 | 177789.206 | 97.35 | | ^1B1u | 2 | 0.8535846 | 23.22722 | 187340.155 | 96.99 | | ^1B1u | 3 | 1.0744173 | 29.23638 | 235807.334 | 96.93 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7595798 | 20.66922 | 166708.487 | 99.24 | | ^3B1u | 2 | 0.7906936 | 21.51587 | 173537.178 | 99.13 | | ^3B1u | 3 | 1.0184299 | 27.71289 | 223519.533 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7066562 | 19.22909 | 155093.106 | 97.13 | | ^1B2g | 2 | 0.8817526 | 23.99371 | 193522.318 | 96.96 | | ^1B2g | 3 | 1.1024996 | 30.00054 | 241970.700 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6878207 | 18.71655 | 150959.193 | 99.06 | | ^3B2g | 2 | 0.8721580 | 23.73263 | 191416.546 | 99.02 | | ^3B2g | 3 | 1.0635866 | 28.94166 | 233430.280 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7066562 | 19.22909 | 155093.106 | 97.13 | | ^1B3g | 2 | 0.8817526 | 23.99371 | 193522.318 | 96.96 | | ^1B3g | 3 | 1.1024996 | 30.00054 | 241970.700 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6878207 | 18.71655 | 150959.193 | 99.06 | | ^3B3g | 2 | 0.8721580 | 23.73263 | 191416.546 | 99.02 | | ^3B3g | 3 | 1.0635866 | 28.94166 | 233430.280 | 98.69 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8100670 | 22.04304 | 177789.157 | 97.35 | | ^1Au | 2 | 0.8120147 | 22.09604 | 178216.616 | 97.44 | | ^1Au | 3 | 1.5054152 | 40.96443 | 330400.435 | 95.82 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7906958 | 21.51593 | 173537.677 | 99.13 | | ^3Au | 2 | 0.8135058 | 22.13662 | 178543.893 | 99.06 | | ^3Au | 3 | 1.4922136 | 40.60520 | 327503.030 | 98.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8775133825 2 ^1Ag -197.7910506394 3 ^1Ag -197.6864005671 1 ^3Ag -197.9457999456 2 ^3Ag -197.9048645713 3 ^3Ag -197.7439132074 1 ^1B3u -198.2778763696 2 ^1B3u -197.9501973072 3 ^1B3u -197.6860867630 1 ^3B3u -198.3224718730 2 ^3B3u -197.9932280352 3 ^3B3u -197.7213290223 1 ^1B2u -198.2778763696 2 ^1B2u -197.9501973072 3 ^1B2u -197.6860867630 1 ^3B2u -198.3224718730 2 ^3B2u -197.9932280352 3 ^3B2u -197.7213290223 1 ^1B1g -197.8814130699 2 ^1B1g -197.8775132218 3 ^1B1g -197.5915606635 1 ^3B1g -197.9048638113 2 ^3B1g -197.8803593801 3 ^3B1g -197.6047401709 1 ^1B1u -198.0821263814 2 ^1B1u -198.0386090514 3 ^1B1u -197.8177763372 1 ^3B1u -198.1326138509 2 ^3B1u -198.1015000443 3 ^3B1u -197.8737636766 1 ^1B2g -198.1855374218 2 ^1B2g -198.0104410482 3 ^1B2g -197.7896939742 1 ^3B2g -198.2043729154 2 ^3B2g -198.0200356478 3 ^3B2g -197.8286069898 1 ^1B3g -198.1855374218 2 ^1B3g -198.0104410482 3 ^1B3g -197.7896939742 1 ^3B3g -198.2043729154 2 ^3B3g -198.0200356478 3 ^3B3g -197.8286069898 1 ^1Au -198.0821266010 2 ^1Au -198.0801789553 3 ^1Au -197.3867784503 1 ^3Au -198.1014977729 2 ^3Au -198.0786877731 3 ^3Au -197.3999799990 Total SCF energy: -198.4102714617 Total RSTAR energy: -198.8921936138 Total CCSD energy: -198.8969001962 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0149993 | 27.61954 | 222766.589 | 97.31 | | ^1Ag | 2 | 1.1067917 | 30.11734 | 242912.705 | 96.56 | | ^1Ag | 3 | 1.2076952 | 32.86306 | 265058.463 | 96.82 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9463567 | 25.75168 | 207701.282 | 99.36 | | ^3Ag | 2 | 0.9883506 | 26.89439 | 216917.877 | 99.19 | | ^3Ag | 3 | 1.1485601 | 31.25391 | 252079.796 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6183887 | 16.82721 | 135720.630 | 97.10 | | ^1B3u | 2 | 0.9417077 | 25.62517 | 206680.957 | 96.92 | | ^1B3u | 3 | 1.2080588 | 32.87295 | 265138.261 | 95.30 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5721562 | 15.56916 | 125573.765 | 99.12 | | ^3B3u | 2 | 0.8975655 | 24.42400 | 196992.845 | 99.02 | | ^3B3u | 3 | 1.1709933 | 31.86435 | 257003.324 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6183887 | 16.82721 | 135720.630 | 97.10 | | ^1B2u | 2 | 0.9417077 | 25.62517 | 206680.957 | 96.92 | | ^1B2u | 3 | 1.2080588 | 32.87295 | 265138.261 | 95.30 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5721562 | 15.56916 | 125573.765 | 99.12 | | ^3B2u | 2 | 0.8975655 | 24.42400 | 196992.845 | 99.02 | | ^3B2u | 3 | 1.1709933 | 31.86435 | 257003.324 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0120520 | 27.53934 | 222119.737 | 97.23 | | ^1B1g | 2 | 1.0149996 | 27.61954 | 222766.654 | 96.86 | | ^1B1g | 3 | 1.3020994 | 35.43193 | 285777.776 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9883497 | 26.89436 | 216917.674 | 99.19 | | ^3B1g | 2 | 1.0120670 | 27.53974 | 222123.027 | 99.04 | | ^3B1g | 3 | 1.2910331 | 35.13080 | 283349.001 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8113880 | 22.07899 | 178079.089 | 97.09 | | ^1B1u | 2 | 0.8588829 | 23.37139 | 188503.005 | 96.85 | | ^1B1u | 3 | 1.0777480 | 29.32701 | 236538.338 | 96.67 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7599652 | 20.67971 | 166793.090 | 99.25 | | ^3B1u | 2 | 0.7921494 | 21.55548 | 173856.688 | 99.14 | | ^3B1u | 3 | 1.0183887 | 27.71177 | 223510.485 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7087030 | 19.28479 | 155542.323 | 96.87 | | ^1B2g | 2 | 0.8830009 | 24.02768 | 193796.304 | 96.62 | | ^1B2g | 3 | 1.1044058 | 30.05241 | 242389.051 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6898828 | 18.77267 | 151411.775 | 99.07 | | ^3B2g | 2 | 0.8731113 | 23.75857 | 191625.786 | 99.01 | | ^3B2g | 3 | 1.0646341 | 28.97017 | 233660.172 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7087030 | 19.28479 | 155542.323 | 96.87 | | ^1B3g | 2 | 0.8830009 | 24.02768 | 193796.304 | 96.62 | | ^1B3g | 3 | 1.1044058 | 30.05241 | 242389.051 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6898828 | 18.77267 | 151411.775 | 99.07 | | ^3B3g | 2 | 0.8731113 | 23.75857 | 191625.786 | 99.01 | | ^3B3g | 3 | 1.0646341 | 28.97017 | 233660.172 | 98.57 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8113881 | 22.07899 | 178079.095 | 97.09 | | ^1Au | 2 | 0.8134376 | 22.13476 | 178528.919 | 97.23 | | ^1Au | 3 | 1.5071662 | 41.01208 | 330784.737 | 95.18 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7921497 | 21.55549 | 173856.771 | 99.14 | | ^3Au | 2 | 0.8147662 | 22.17092 | 178820.517 | 99.06 | | ^3Au | 3 | 1.4942216 | 40.65984 | 327943.730 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8819009252 2 ^1Ag -197.7901084655 3 ^1Ag -197.6892049647 1 ^3Ag -197.9505435136 2 ^3Ag -197.9085496189 3 ^3Ag -197.7483401241 1 ^1B3u -198.2785114988 2 ^1B3u -197.9551924586 3 ^1B3u -197.6888413782 1 ^3B3u -198.3247440185 2 ^3B3u -197.9993347436 3 ^3B3u -197.7259068792 1 ^1B2u -198.2785114988 2 ^1B2u -197.9551924586 3 ^1B2u -197.6888413782 1 ^3B2u -198.3247440185 2 ^3B2u -197.9993347436 3 ^3B2u -197.7259068792 1 ^1B1g -197.8848481995 2 ^1B1g -197.8819006274 3 ^1B1g -197.5948008286 1 ^3B1g -197.9085505426 2 ^3B1g -197.8848332065 3 ^3B1g -197.6058671428 1 ^1B1u -198.0855121584 2 ^1B1u -198.0380173011 3 ^1B1u -197.8191522194 1 ^3B1u -198.1369349511 2 ^3B1u -198.1047508341 3 ^3B1u -197.8785114839 1 ^1B2g -198.1881972197 2 ^1B2g -198.0138992541 3 ^1B2g -197.7924944085 1 ^3B2g -198.2070173804 2 ^3B2g -198.0237888635 3 ^3B2g -197.8322661058 1 ^1B3g -198.1881972197 2 ^1B3g -198.0138992541 3 ^1B3g -197.7924944085 1 ^3B3g -198.2070173804 2 ^3B3g -198.0237888635 3 ^3B3g -197.8322661058 1 ^1Au -198.0855121326 2 ^1Au -198.0834625808 3 ^1Au -197.3897340246 1 ^3Au -198.1047504525 2 ^3Au -198.0821339639 3 ^3Au -197.4026786066 Total SCF energy: -198.4102714617 Total RSTAR energy: -198.8969001962 Total CC3 energy: -198.9074915389 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0163522 | 27.65635 | 223063.516 | 96.73 | | ^1Ag | 2 | 1.1071324 | 30.12660 | 242987.465 | 95.36 | | ^1Ag | 3 | 1.2077054 | 32.86334 | 265060.703 | 96.04 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9491317 | 25.82719 | 208310.321 | 99.25 | | ^3Ag | 2 | 0.9904604 | 26.95180 | 217380.920 | 99.04 | | ^3Ag | 3 | 1.1496563 | 31.28374 | 252320.399 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6198673 | 16.86745 | 136045.144 | 96.57 | | ^1B3u | 2 | 0.9409147 | 25.60359 | 206506.898 | 96.25 | | ^1B3u | 3 | 1.2077371 | 32.86420 | 265067.652 | 93.72 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5738736 | 15.61590 | 125950.700 | 98.96 | | ^3B3u | 2 | 0.8970820 | 24.41084 | 196886.735 | 98.79 | | ^3B3u | 3 | 1.1708296 | 31.85989 | 256967.386 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6198673 | 16.86745 | 136045.144 | 96.57 | | ^1B2u | 2 | 0.9409147 | 25.60359 | 206506.898 | 96.25 | | ^1B2u | 3 | 1.2077371 | 32.86420 | 265067.652 | 93.72 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5738736 | 15.61590 | 125950.700 | 98.96 | | ^3B2u | 2 | 0.8970820 | 24.41084 | 196886.735 | 98.79 | | ^3B2u | 3 | 1.1708296 | 31.85989 | 256967.386 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0139168 | 27.59008 | 222529.021 | 96.73 | | ^1B1g | 2 | 1.0163508 | 27.65631 | 223063.215 | 96.15 | | ^1B1g | 3 | 1.2873958 | 35.03182 | 282550.715 | 4.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9904628 | 26.95186 | 217381.454 | 99.04 | | ^3B1g | 2 | 1.0137600 | 27.58581 | 222494.611 | 98.81 | | ^3B1g | 3 | 1.2414052 | 33.78035 | 272456.952 | 2.09 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8130989 | 22.12555 | 178454.588 | 96.55 | | ^1B1u | 2 | 0.8606787 | 23.42026 | 188897.137 | 96.21 | | ^1B1u | 3 | 1.0786486 | 29.35152 | 236736.003 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7625873 | 20.75106 | 167368.558 | 99.11 | | ^3B1u | 2 | 0.7942125 | 21.61162 | 174309.500 | 98.97 | | ^3B1u | 3 | 1.0197423 | 27.74860 | 223807.563 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7100618 | 19.32177 | 155840.561 | 96.25 | | ^1B2g | 2 | 0.8845645 | 24.07023 | 194139.473 | 95.85 | | ^1B2g | 3 | 1.1036012 | 30.03052 | 242212.472 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6917925 | 18.82463 | 151830.901 | 98.88 | | ^3B2g | 2 | 0.8753900 | 23.82057 | 192125.906 | 98.78 | | ^3B2g | 3 | 1.0639877 | 28.95258 | 233518.314 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7100618 | 19.32177 | 155840.561 | 96.25 | | ^1B3g | 2 | 0.8845645 | 24.07023 | 194139.473 | 95.85 | | ^1B3g | 3 | 1.1036012 | 30.03052 | 242212.472 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6917925 | 18.82463 | 151830.901 | 98.88 | | ^3B3g | 2 | 0.8753900 | 23.82057 | 192125.906 | 98.78 | | ^3B3g | 3 | 1.0639877 | 28.95258 | 233518.314 | 98.04 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8130991 | 22.12555 | 178454.620 | 96.55 | | ^1Au | 2 | 0.8152327 | 22.18361 | 178922.893 | 96.72 | | ^1Au | 3 | 1.3751619 | 37.42006 | 301813.138 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7942149 | 21.61169 | 174310.024 | 98.97 | | ^3Au | 2 | 0.8166647 | 22.22258 | 179237.173 | 98.86 | | ^3Au | 3 | 1.3157240 | 35.80267 | 288768.036 | 0.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8911393699 2 ^1Ag -197.8003591753 3 ^1Ag -197.6997861047 1 ^3Ag -197.9583598704 2 ^3Ag -197.9170311799 3 ^3Ag -197.7578351974 1 ^1B3u -198.2876242486 2 ^1B3u -197.9665768704 3 ^1B3u -197.6997544409 1 ^3B3u -198.3336179210 2 ^3B3u -198.0104095597 3 ^3B3u -197.7366619699 1 ^1B2u -198.2876242486 2 ^1B2u -197.9665768704 3 ^1B2u -197.6997544409 1 ^3B2u -198.3336179210 2 ^3B2u -198.0104095597 3 ^3B2u -197.7366619699 1 ^1B1g -197.8935747074 2 ^1B1g -197.8911407376 3 ^1B1g -197.6200957447 1 ^3B1g -197.9170287482 2 ^3B1g -197.8937314909 3 ^3B1g -197.6660863141 1 ^1B1u -198.0943925993 2 ^1B1u -198.0468128482 3 ^1B1u -197.8288429313 1 ^3B1u -198.1449042714 2 ^3B1u -198.1132790105 3 ^3B1u -197.8877492382 1 ^1B2g -198.1974296912 2 ^1B2g -198.0229270041 3 ^1B2g -197.8038903032 1 ^3B2g -198.2156990460 2 ^3B2g -198.0321014916 3 ^3B2g -197.8435038036 1 ^1B3g -198.1974296912 2 ^1B3g -198.0229270041 3 ^1B3g -197.8038903032 1 ^3B3g -198.2156990460 2 ^3B3g -198.0321014916 3 ^3B3g -197.8435038036 1 ^1Au -198.0943924531 2 ^1Au -198.0922588444 3 ^1Au -197.5323296858 1 ^3Au -198.1132766250 2 ^3Au -198.0908268806 3 ^3Au -197.5917675440 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7283.540 1862.095 Date and time (Linux) : Wed Oct 9 12:13:32 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 1 minute 24 seconds Total wall time used in DALTON: 31 minutes 2 seconds Date and time (Linux) : Wed Oct 9 12:13:32 2019 Host name : nazare070.cluster