************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 10:05:58 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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 0.70000000 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 0.7000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 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: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.213693 0.000000 1.000000 0.000000 IC 5.213693 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 96933.02 MHz ( 3.233338 cm-1) @ Nuclear repulsion energy : 57.857142857143 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 0.36 seconds Total CPU time used in HERMIT: 0.38 seconds Total wall time used in HERMIT: 0.10 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.496021 -2.263869 -0.629950 Huckel EHT eigenvalues for symmetry : 2 -0.964625 Huckel EHT eigenvalues for symmetry : 3 -0.964625 Huckel EHT eigenvalues for symmetry : 5 -26.453360 -1.260442 -0.266759 Huckel EHT eigenvalues for symmetry : 6 -0.495375 Huckel EHT eigenvalues for symmetry : 7 -0.495375 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:05:58 2019 Host name : nazare079.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -196.022703702 6.38D+00 -1.96D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.957551 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.050708791 1.64D+00 -1.03D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948418 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -197.136091161 5.29D-01 -8.54D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.964917 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -197.144996146 7.72D-02 -8.90D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960131 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -197.145411017 1.19D-02 -4.15D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960681 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -197.145419098 1.52D-03 -8.08D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960594 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -197.145419243 2.84D-04 -1.45D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960603 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -197.145419246 1.14D-05 -2.94D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960600 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -197.145419246 4.73D-07 -5.40D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.145419245628 4.73D-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 -26.41037282 -2.75412284 -1.08249383 0.69961346 0.78497848 1.79210638 2.59288510 3.38018956 5.07728972 6.64204895 7.74061893 8.64932889 9.53598903 13.10799922 14.75101348 22.17241718 2 B3u -1.30389087 0.70125023 2.40019444 3.64711427 6.69111909 7.16095709 8.69643278 9.90279385 3 B2u -1.30389087 0.70125023 2.40019444 3.64711427 6.69111909 7.16095709 8.69643278 9.90279385 4 B1g 1.79210638 6.64204895 8.64932889 5 B1u -26.39796568 -1.23814211 0.58850532 1.41997305 1.94546815 2.69941866 3.56064393 4.20910768 8.18973484 8.84443613 9.14129227 9.67553704 10.72678770 17.90276265 22.62658663 59.17663269 6 B2g -0.32144125 0.99903357 3.30768534 4.87431954 7.84958181 8.13074212 9.84170507 12.93161583 7 B3g -0.32144125 0.99903357 3.30768534 4.87431954 7.84958181 8.13074212 9.84170507 12.93161583 8 Au 2.69941866 8.84443613 9.67553704 E(LUMO) : 0.58850532 au (symmetry 5) - E(HOMO) : -0.32144125 au (symmetry 6) ------------------------------------------ gap : 0.90994657 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.160 0.032 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.145419245628 @ Nuclear repulsion: 57.857142857143 @ Electronic energy: -255.002562102771 @ Final gradient norm: 0.000000472699 Date and time (Linux) : Wed Oct 9 10:05:58 2019 Host name : nazare079.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 0.7024 -0.0428 0.0205 -0.0477 0.0315 -0.0000 -0.1691 2 F :s -0.0105 0.5731 0.3233 0.1431 0.1023 -0.0000 -0.9238 3 F :s 0.0072 -0.0086 -0.0170 0.4900 0.0617 0.0000 0.6649 4 F :s 0.0005 -0.1395 0.1717 -1.8702 0.1632 -0.0000 -0.8435 5 F :pz -0.0110 -0.4728 0.7128 0.1571 -0.1479 -0.0000 0.4427 6 F :pz 0.0070 0.1225 -0.0871 0.1703 -0.5309 0.0000 -1.1148 7 F :pz 0.0041 0.1425 -0.1305 0.0591 1.4628 0.0000 0.9041 8 F :dxx 0.0006 -0.0052 0.0048 0.0471 -0.0081 0.0025 0.0771 9 F :dyy 0.0006 -0.0052 0.0048 0.0471 -0.0081 -0.0025 0.0771 10 F :dzz 0.0013 0.0191 -0.0172 0.0557 0.0286 0.0000 0.0764 11 F :dxx 0.0019 -0.0124 0.0015 0.3516 0.0437 0.2933 0.6604 12 F :dyy 0.0019 -0.0124 0.0015 0.3516 0.0437 -0.2933 0.6604 13 F :dzz 0.0005 0.0068 -0.0202 0.3920 -0.0200 0.0000 -0.0190 14 F :fxxz -0.0002 -0.0008 -0.0013 -0.0066 0.0383 -0.0047 0.0476 15 F :fyyz -0.0002 -0.0008 -0.0013 -0.0066 0.0383 0.0047 0.0476 16 F :fzzz 0.0001 -0.0075 0.0041 -0.0139 0.0473 0.0000 0.1019 Orbital 8 9 10 11 12 13 1 F :s 0.5981 0.4241 -0.0000 0.4023 -0.0000 0.6419 2 F :s 2.6442 1.6669 -0.0000 1.4350 -0.0000 1.9650 3 F :s -0.6045 0.1838 0.0000 -0.7673 0.0000 -1.2047 4 F :s 0.3078 -0.9294 0.0000 -0.1359 0.0000 0.0172 5 F :pz 1.0659 -1.6875 0.0000 0.1484 -0.0000 -0.0200 6 F :pz -1.8568 3.2680 -0.0000 1.5489 -0.0000 -3.4554 7 F :pz 0.1706 0.5644 0.0000 -0.6646 -0.0000 0.2218 8 F :dxx -0.0987 -0.0237 -0.1011 0.0839 -0.3940 -0.0675 9 F :dyy -0.0987 -0.0237 0.1011 0.0839 0.3940 -0.0675 10 F :dzz -0.0809 -0.0110 0.0000 -0.5042 0.0000 -0.3621 11 F :dxx -0.4824 0.2140 0.1071 -0.3781 0.1571 -0.4861 12 F :dyy -0.4824 0.2140 -0.1071 -0.3781 -0.1571 -0.4861 13 F :dzz -0.8346 -0.7056 0.0000 0.1415 0.0000 0.0979 14 F :fxxz 0.1190 -0.1608 0.2868 -0.2222 -0.0998 0.5685 15 F :fyyz 0.1190 -0.1608 -0.2868 -0.2222 0.0998 0.5685 16 F :fzzz 0.1647 -0.3124 0.0000 -0.3166 0.0000 0.5090 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7157 -0.1444 0.0220 -2.3325 0.0000 0.6922 0.0706 2 F :px -0.0392 -0.7493 0.5677 3.8064 0.0000 -0.4543 3.0766 3 F :px -0.1349 0.7917 -0.1732 0.2332 -0.0000 -0.2145 -0.4004 4 F :dxz -0.0271 0.0219 0.0159 0.0313 0.0000 0.5358 -0.1608 5 F :dxz -0.0311 0.0274 0.6782 -0.0108 -0.0000 -0.3353 0.0603 6 F :fxxx -0.0006 0.0562 -0.0277 -0.2796 -0.1344 0.0414 -0.5470 7 F :fxyy -0.0006 0.0562 -0.0277 -0.2796 0.4033 0.0414 -0.5470 8 F :fxzz 0.0092 0.0499 -0.0266 -0.3158 -0.0000 -0.2231 -0.4635 Orbital 8 1 F :px 0.5835 2 F :px -0.7086 3 F :px -0.1743 4 F :dxz -0.6355 5 F :dxz 0.4378 6 F :fxxx 0.2008 7 F :fxyy 0.2008 8 F :fxzz -0.3556 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7157 -0.1444 0.0220 -2.3325 -0.0000 0.6922 0.0706 2 F :py -0.0392 -0.7493 0.5677 3.8064 0.0000 -0.4543 3.0766 3 F :py -0.1349 0.7917 -0.1732 0.2332 -0.0000 -0.2145 -0.4004 4 F :dyz -0.0271 0.0219 0.0159 0.0313 -0.0000 0.5358 -0.1608 5 F :dyz -0.0311 0.0274 0.6782 -0.0108 0.0000 -0.3353 0.0603 6 F :fxxy -0.0006 0.0562 -0.0277 -0.2796 0.4033 0.0414 -0.5470 7 F :fyyy -0.0006 0.0562 -0.0277 -0.2796 -0.1344 0.0414 -0.5470 8 F :fyzz 0.0092 0.0499 -0.0266 -0.3158 0.0000 -0.2231 -0.4635 Orbital 8 1 F :py 0.5835 2 F :py -0.7086 3 F :py -0.1743 4 F :dyz -0.6355 5 F :dyz 0.4378 6 F :fxxy 0.2008 7 F :fyyy 0.2008 8 F :fyzz -0.3556 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0051 -0.2022 0.7879 2 F :dxy 0.5866 0.2143 -0.3141 3 F :fxyz -0.0093 0.5736 0.1996 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7035 0.0019 -0.0547 -0.0273 0.0672 0.0000 0.0378 2 F :s -0.0101 0.6381 -0.4422 0.0823 -0.2332 0.0000 0.4638 3 F :s 0.0047 -0.0048 0.1153 0.8503 -0.2462 -0.0000 -1.6327 4 F :s -0.0007 0.1784 -7.7422 -16.0313 7.5973 -0.0000 9.4081 5 F :pz -0.0108 0.3389 -0.0302 0.2102 0.5297 -0.0000 1.2488 6 F :pz 0.0109 -0.0244 0.2196 1.2746 -0.3337 0.0000 -0.2946 7 F :pz 0.0040 -0.0805 3.4338 4.4384 -2.6743 0.0000 -2.3701 8 F :dxx 0.0004 0.0027 0.0083 0.0755 -0.0385 0.0043 -0.1515 9 F :dyy 0.0004 0.0027 0.0083 0.0755 -0.0385 -0.0043 -0.1515 10 F :dzz 0.0017 -0.0048 0.0115 0.0466 0.0136 -0.0000 -0.0887 11 F :dxx 0.0010 0.0061 0.1486 0.7100 -0.3962 -0.4780 -1.1696 12 F :dyy 0.0010 0.0061 0.1486 0.7100 -0.3962 0.4780 -1.1696 13 F :dzz 0.0006 -0.0135 -0.0319 0.4782 0.2388 0.0000 -1.5246 14 F :fxxz -0.0002 0.0001 0.0085 -0.0517 -0.0109 0.0120 0.0975 15 F :fyyz -0.0002 0.0001 0.0085 -0.0517 -0.0109 -0.0120 0.0975 16 F :fzzz -0.0008 0.0023 0.0194 -0.0175 -0.0433 -0.0000 0.0710 Orbital 8 9 10 11 12 1 F :s 0.4031 -0.0269 -0.0000 -0.0761 -0.0000 2 F :s 2.1151 -0.4857 -0.0000 -0.2389 -0.0000 3 F :s -0.7795 -2.2947 -0.0000 0.2916 0.0000 4 F :s 8.7360 3.5807 0.0000 1.8675 0.0000 5 F :pz -1.4007 -0.8664 -0.0000 -1.2509 0.0000 6 F :pz 0.7554 2.7911 0.0000 0.9943 -0.0000 7 F :pz -2.1572 -0.1013 -0.0000 -0.1285 -0.0000 8 F :dxx -0.0641 -0.2517 -0.3759 0.1047 -0.1863 9 F :dyy -0.0641 -0.2517 0.3759 0.1047 0.1863 10 F :dzz -0.1259 -0.1644 0.0000 0.0175 0.0000 11 F :dxx -1.0334 -0.7942 0.3430 -0.2712 -0.1173 12 F :dyy -1.0334 -0.7942 -0.3430 -0.2712 0.1173 13 F :dzz -0.2857 -1.8490 -0.0000 0.1006 0.0000 14 F :fxxz -0.1053 0.2037 -0.2141 0.3057 0.4911 15 F :fyyz -0.1053 0.2037 0.2141 0.3057 -0.4911 16 F :fzzz -0.0700 0.2839 0.0000 -0.2856 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7740 0.2987 -0.9395 2.6942 -0.0000 -0.1622 -0.9748 2 F :px 0.0362 0.7171 0.0164 -5.9179 0.0000 0.2528 6.5015 3 F :px 0.2740 -1.9392 -0.8186 -0.3972 0.0000 0.7743 -0.1519 4 F :dxz 0.0075 -0.0032 0.0140 -0.0087 0.0000 0.3151 0.1322 5 F :dxz -0.0006 0.1785 1.8498 1.5297 -0.0000 -1.6857 -1.6324 6 F :fxxx 0.0015 -0.0485 -0.0570 0.3184 -0.1568 0.1200 -0.7353 7 F :fxyy 0.0015 -0.0485 -0.0570 0.3184 0.4704 0.1200 -0.7353 8 F :fxzz 0.0012 -0.0783 -0.2070 0.2810 -0.0000 0.7942 -0.2279 Orbital 8 1 F :px -0.0763 2 F :px -1.0004 3 F :px -0.2591 4 F :dxz 1.0361 5 F :dxz 1.2768 6 F :fxxx 0.0454 7 F :fxyy 0.0454 8 F :fxzz -0.9143 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7740 0.2987 -0.9395 2.6942 -0.0000 -0.1622 -0.9748 2 F :py 0.0362 0.7171 0.0164 -5.9179 0.0000 0.2528 6.5015 3 F :py 0.2740 -1.9392 -0.8186 -0.3972 0.0000 0.7743 -0.1519 4 F :dyz 0.0075 -0.0032 0.0140 -0.0087 0.0000 0.3151 0.1322 5 F :dyz -0.0006 0.1785 1.8498 1.5297 -0.0000 -1.6857 -1.6324 6 F :fxxy 0.0015 -0.0485 -0.0570 0.3184 0.4704 0.1200 -0.7353 7 F :fyyy 0.0015 -0.0485 -0.0570 0.3184 -0.1568 0.1200 -0.7353 8 F :fyzz 0.0012 -0.0783 -0.2070 0.2810 -0.0000 0.7942 -0.2279 Orbital 8 1 F :py -0.0763 2 F :py -1.0004 3 F :py -0.2591 4 F :dyz 1.0361 5 F :dyz 1.2768 6 F :fxxy 0.0454 7 F :fyyy 0.0454 8 F :fyzz -0.9143 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0085 -0.7518 0.3725 2 F :dxy 0.9560 0.6860 0.2345 3 F :fxyz -0.0239 -0.4282 -0.9822 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:05:58 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -197.6581873579481794 Iter. 1: Coupled cluster CC2 energy : -197.6581522006963496 Iter. 2: Coupled cluster CC2 energy : -197.6597974693378603 Iter. 3: Coupled cluster CC2 energy : -197.6599490132456367 Iter. 4: Coupled cluster CC2 energy : -197.6599237730134462 Iter. 5: Coupled cluster CC2 energy : -197.6599221738729284 Iter. 6: Coupled cluster CC2 energy : -197.6599224798431464 Iter. 7: Coupled cluster CC2 energy : -197.6599225150689279 Iter. 8: Coupled cluster CC2 energy : -197.6599225080094016 CC2 energy converged to within 0.10D-07 is -197.659922508009 Final 2-norm of the CC vector function: 4.61268994D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1454192456 Total MP2 energy: -197.6581873579 Total CC2 energy: -197.6599225080 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8891594812 24.1952602658 2 1.0093085686 27.4646832452 3 1.3195084775 35.9056521487 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.770763026849977 @@ 1 2 -196.650613939458424 @@ 1 3 -196.340414030539648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1910 % Double Excitation Contribution : 1.8090 % ||T1||/||T2|| : 7.3675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.699310 | | 7 7 | 1 1 | 89 | | -0.699310 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.043159 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.043159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4575 % Double Excitation Contribution : 2.5425 % ||T1||/||T2|| : 6.1913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.673304 | | 7 7 | 1 1 | 89 | | 0.673304 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.045600 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.074430 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.045600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8817 % Double Excitation Contribution : 3.1183 % ||T1||/||T2|| : 5.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.916690 | | 1 1 | 2 3 | 28 | | 0.309794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.037423 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | 0.052399 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | 0.052399 | | 1 1 5 5 | 1 1 2 2 | 70 70 | 12683 | 0.036029 | | 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.038532 | | 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.038532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035317 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8258159130 22.4715940963 2 0.8603668037 23.4117716562 3 1.2292103976 33.4485164035 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.834106594973946 @@ 1 2 -196.799555704337877 @@ 1 3 -196.430712110427379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4445 % Double Excitation Contribution (+/-): 0.2745 % / 0.2811 % ||T1||/||T2|| : 13.3796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.692848 | | 7 7 | 1 1 | 89 | | 0.692848 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.029566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3372 % Double Excitation Contribution (+/-): 0.1948 % / 0.4680 % ||T1||/||T2|| : 12.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.701624 | | 7 7 | 1 1 | 89 | | 0.701624 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.034558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0959 % Double Excitation Contribution (+/-): 0.2917 % / 0.6125 % ||T1||/||T2|| : 10.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.868608 | | 5 5 | 1 2 | 68 | | -0.405204 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.024292 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.024292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019017 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5217191690 14.1967007583 2 1.2832382276 34.9186884452 3 1.3041855147 35.4886931220 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.138203338974648 @@ 2 2 -196.376684280370711 @@ 2 3 -196.355736993292680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9133 % Double Excitation Contribution : 3.0867 % ||T1||/||T2|| : 5.6033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.982072 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.046637 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.081863 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.036915 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.070506 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.037432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3987 % Double Excitation Contribution : 2.6013 % ||T1||/||T2|| : 6.1190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.214442 | | 5 6 | 2 1 | 53 | | 0.940645 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 7 3 2 | 16 74 | 4980 | -0.032485 | | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.068792 | | 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.050777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9412 % Double Excitation Contribution : 3.0588 % ||T1||/||T2|| : 5.6296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.954126 | | 5 6 | 2 1 | 53 | | -0.206079 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | 0.052817 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.056926 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.052440 | | 8 1 3 5 | 3 9 1 1 | 38 65 | 13774 | 0.036024 | | 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.036976 | | 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.037430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034979 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5027453540 13.6803969871 2 1.2326538568 33.5422176955 3 1.2954393220 35.2506971128 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.157177154022207 @@ 2 2 -196.427268651202780 @@ 2 3 -196.364483185965668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9705 % Double Excitation Contribution (+/-): 0.3313 % / 0.6982 % ||T1||/||T2|| : 9.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.989917 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.038344 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.031607 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.034902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2483 % Double Excitation Contribution (+/-): 0.2417 % / 0.5101 % ||T1||/||T2|| : 11.4904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.227100 | | 2 1 | 1 3 | 15 | | -0.415844 | | 5 6 | 2 1 | 53 | | 0.851198 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.021971 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.022118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0137 % Double Excitation Contribution (+/-): 0.2873 % / 0.6990 % ||T1||/||T2|| : 10.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.885591 | | 5 6 | 2 1 | 53 | | 0.424518 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.027514 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | 0.020541 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.024188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019863 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5217191690 14.1967007583 2 1.2832382276 34.9186884452 3 1.3041855147 35.4886931220 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.138203338974620 @@ 3 2 -196.376684280370682 @@ 3 3 -196.355736993292709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9133 % Double Excitation Contribution : 3.0867 % ||T1||/||T2|| : 5.6033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.982072 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.037432 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.046637 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.070506 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.081863 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.036915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3987 % Double Excitation Contribution : 2.6013 % ||T1||/||T2|| : 6.1190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.214442 | | 5 7 | 2 1 | 56 | | 0.940645 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.050777 | | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.068792 | | 1 5 3 5 | 12 11 1 2 | 36 78 | 5272 | -0.032485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9412 % Double Excitation Contribution : 3.0588 % ||T1||/||T2|| : 5.6296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.954126 | | 5 7 | 2 1 | 56 | | -0.206079 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.052440 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.052817 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.056926 | | 5 1 3 5 | 14 9 1 1 | 38 65 | 13774 | 0.036024 | | 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.037430 | | 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.036976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034979 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5027453540 13.6803969871 2 1.2326538568 33.5422176955 3 1.2954393220 35.2506971128 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.157177154022179 @@ 3 2 -196.427268651202780 @@ 3 3 -196.364483185965668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9705 % Double Excitation Contribution (+/-): 0.3313 % / 0.6982 % ||T1||/||T2|| : 9.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.989917 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.034902 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.038344 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.031607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2483 % Double Excitation Contribution (+/-): 0.2417 % / 0.5101 % ||T1||/||T2|| : 11.4904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.227100 | | 3 1 | 1 3 | 15 | | -0.415844 | | 5 7 | 2 1 | 56 | | 0.851198 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.022118 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.021971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0137 % Double Excitation Contribution (+/-): 0.2873 % / 0.6990 % ||T1||/||T2|| : 10.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.885591 | | 5 7 | 2 1 | 56 | | 0.424518 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.020541 | | 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.024188 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.027514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019863 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8837752743 24.0487485452 2 0.8891593918 24.1952578344 3 1.4774724016 40.2040691794 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.776147233673299 @@ 4 2 -196.770763116201749 @@ 4 3 -196.182450106416724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9086 % Double Excitation Contribution : 2.0914 % ||T1||/||T2|| : 6.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.697782 | | 7 6 | 1 1 | 30 | | 0.697782 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.038879 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.038879 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.038879 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.038879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7339 % Double Excitation Contribution : 2.2661 % ||T1||/||T2|| : 6.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.697680 | | 7 6 | 1 1 | 30 | | 0.697680 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040675 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045440 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.040675 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.045440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3627 % Double Excitation Contribution : 4.6373 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.689377 | | 3 2 | 1 1 | 10 | | 0.689377 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 12 1 3 | 11 38 | 6226 | 0.046103 | | 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | 0.051002 | | 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | 0.051002 | | 6 1 7 1 | 5 9 1 2 | 41 22 | 5568 | 0.046103 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.048244 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.048244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043069 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8603669522 23.4117756975 2 0.8844762996 24.0678244127 3 1.4642691041 39.8447891774 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.799555555824611 @@ 4 2 -196.775446208421698 @@ 4 3 -196.195653403945926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3372 % Double Excitation Contribution (+/-): 0.1948 % / 0.4680 % ||T1||/||T2|| : 12.2420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.701624 | | 7 6 | 1 1 | 30 | | 0.701624 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018463 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.018463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2639 % Double Excitation Contribution (+/-): 0.2039 % / 0.5322 % ||T1||/||T2|| : 11.6124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.702681 | | 7 6 | 1 1 | 30 | | -0.702681 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.017190 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021981 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.017190 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5354 % Double Excitation Contribution (+/-): 0.4066 % / 1.0579 % ||T1||/||T2|| : 8.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.699197 | | 3 2 | 1 1 | 10 | | 0.699197 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | -0.025755 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | -0.025755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024204 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5774760274 15.7139220529 2 0.6124993550 16.6669552765 3 1.2252266983 33.3401144330 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.082446480635923 @@ 5 2 -197.047423153035936 @@ 5 3 -196.434695809662060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6679 % Double Excitation Contribution : 2.3321 % ||T1||/||T2|| : 6.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.698096 | | 3 7 | 1 1 | 90 | | -0.698096 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035382 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.034834 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.049354 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.034834 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.035382 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.049354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4263 % Double Excitation Contribution : 2.5737 % ||T1||/||T2|| : 6.1526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.696764 | | 3 7 | 1 1 | 90 | | 0.696764 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039181 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.035510 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.050406 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.035510 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.039181 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2918 % Double Excitation Contribution : 3.7082 % ||T1||/||T2|| : 5.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.962684 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.049774 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.069826 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.069826 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | 0.044374 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.046918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038513 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5340917723 14.5333764192 2 0.5616203984 15.2824684403 3 1.1853075875 32.2538601709 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.125830735717358 @@ 5 2 -197.098302109633863 @@ 5 3 -196.474614920492286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3220 % Double Excitation Contribution (+/-): 0.2310 % / 0.4470 % ||T1||/||T2|| : 12.1033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.700609 | | 3 7 | 1 1 | 90 | | 0.700609 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.017137 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020352 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.017137 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2488 % Double Excitation Contribution (+/-): 0.2254 % / 0.5258 % ||T1||/||T2|| : 11.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.703203 | | 3 7 | 1 1 | 90 | | 0.703203 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.019132 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020858 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019132 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8851 % Double Excitation Contribution (+/-): 0.3933 % / 0.7216 % ||T1||/||T2|| : 9.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | -0.205614 | | 1 5 | 2 2 | 71 | | 0.215919 | | 5 1 | 1 3 | 29 | | 0.942108 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.029086 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.032996 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.029086 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.032996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021118 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5539690658 15.0742650889 2 0.6778727897 18.4458569258 3 1.4189230329 38.6108598132 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.105953442247881 @@ 6 2 -196.982049718317114 @@ 6 3 -196.240999475087648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6159 % Double Excitation Contribution : 2.3841 % ||T1||/||T2|| : 6.3987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.972285 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.033373 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.061674 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.050324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1846 % Double Excitation Contribution : 2.8154 % ||T1||/||T2|| : 5.8753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.969678 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.034062 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.074892 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.033594 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.062582 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.034284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7074 % Double Excitation Contribution : 4.2926 % ||T1||/||T2|| : 4.7219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.832171 | | 5 2 | 1 1 | 22 | | 0.453325 | | 6 1 | 1 3 | 15 | | -0.206083 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.042578 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.062940 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | 0.043682 | | 6 5 1 5 | 5 12 1 1 | 5 65 | 10885 | 0.045952 | | 6 5 1 5 | 5 12 2 1 | 12 65 | 10892 | 0.042747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041437 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5330940001 14.5062256563 2 0.6680889771 18.1796258412 3 1.4002296585 38.1021872196 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.126828507925808 @@ 6 2 -196.991833530948838 @@ 6 3 -196.259692849509349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2227 % Double Excitation Contribution (+/-): 0.2482 % / 0.5290 % ||T1||/||T2|| : 11.2986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.988580 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.028191 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.021723 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.025247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0929 % Double Excitation Contribution (+/-): 0.2773 % / 0.6298 % ||T1||/||T2|| : 10.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.988379 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.034315 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.027611 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.031560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8314 % Double Excitation Contribution (+/-): 0.3039 % / 0.8647 % ||T1||/||T2|| : 9.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.830078 | | 5 2 | 1 1 | 22 | | 0.461407 | | 6 1 | 1 3 | 15 | | -0.273817 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 5 12 1 1 | 5 65 | (-) 10885 | -0.022172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021621 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5539690658 15.0742650889 2 0.6778727897 18.4458569258 3 1.4189230329 38.6108598132 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.105953442247852 @@ 7 2 -196.982049718317086 @@ 7 3 -196.240999475087648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6159 % Double Excitation Contribution : 2.3841 % ||T1||/||T2|| : 6.3987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.972285 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.050324 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.061674 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.033373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1846 % Double Excitation Contribution : 2.8154 % ||T1||/||T2|| : 5.8753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.969678 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.034062 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.062582 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.074892 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.033594 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.034284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7074 % Double Excitation Contribution : 4.2926 % ||T1||/||T2|| : 4.7219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.832171 | | 5 3 | 1 1 | 25 | | 0.453325 | | 7 1 | 1 3 | 15 | | -0.206083 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.042578 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.062940 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | 0.043682 | | 7 5 1 5 | 5 12 1 1 | 5 65 | 13809 | 0.042747 | | 7 5 1 5 | 5 12 2 1 | 12 65 | 13816 | 0.045952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041437 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5330940001 14.5062256563 2 0.6680889771 18.1796258412 3 1.4002296585 38.1021872196 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.126828507925779 @@ 7 2 -196.991833530948810 @@ 7 3 -196.259692849509349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2227 % Double Excitation Contribution (+/-): 0.2482 % / 0.5290 % ||T1||/||T2|| : 11.2986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.988580 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.021723 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.025247 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.028191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0929 % Double Excitation Contribution (+/-): 0.2773 % / 0.6298 % ||T1||/||T2|| : 10.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.988379 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.027611 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.031560 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.034315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8314 % Double Excitation Contribution (+/-): 0.3039 % / 0.8647 % ||T1||/||T2|| : 9.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.830078 | | 5 3 | 1 1 | 25 | | 0.461407 | | 7 1 | 1 3 | 15 | | -0.273817 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 5 12 2 1 | 12 65 | (-) 13816 | -0.022172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021621 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5774765284 15.7139356872 2 0.5817565084 15.8303998673 3 1.7895803140 48.6969574992 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.082445979584776 @@ 8 2 -197.078165999588208 @@ 8 3 -195.870342193997516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6678 % Double Excitation Contribution : 2.3322 % ||T1||/||T2|| : 6.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.698095 | | 3 6 | 1 1 | 30 | | 0.698095 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.040478 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.044269 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.040478 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.044268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7280 % Double Excitation Contribution : 2.2720 % ||T1||/||T2|| : 6.5586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.698197 | | 3 6 | 1 1 | 30 | | 0.698236 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.038441 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.044252 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038438 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.044249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4652 % Double Excitation Contribution : 4.5348 % ||T1||/||T2|| : 4.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.689997 | | 7 2 | 1 1 | 10 | | 0.690032 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.044810 | | 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.044799 | | 7 1 2 1 | 2 12 1 3 | 11 38 | 14978 | 0.047124 | | 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | 0.052963 | | 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | 0.052964 | | 2 1 7 1 | 5 9 1 2 | 41 22 | 14320 | 0.047126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042590 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5616191297 15.2824339175 2 0.5838245768 15.8866748707 3 1.7742099790 48.2787094081 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.098303378326790 @@ 8 2 -197.076097931201247 @@ 8 3 -195.885712528995072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2488 % Double Excitation Contribution (+/-): 0.2254 % / 0.5258 % ||T1||/||T2|| : 11.4940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703202 | | 3 6 | 1 1 | 30 | | 0.703202 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.019051 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.020950 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.019051 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1972 % Double Excitation Contribution (+/-): 0.2393 % / 0.5635 % ||T1||/||T2|| : 11.1157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703464 | | 3 6 | 1 1 | 30 | | -0.703464 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020402 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021309 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.020402 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.021309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5648 % Double Excitation Contribution (+/-): 0.3950 % / 1.0402 % ||T1||/||T2|| : 8.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.700535 | | 7 2 | 1 1 | 10 | | 0.700535 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 4 2 1 3 | 46 8 | (-) 718 | -0.009209 | | 7 4 3 1 | 4 2 1 3 | 53 8 | (-) 725 | -0.009209 | | 1 4 5 1 | 10 3 2 3 | 79 9 | (-) 847 | 0.004912 | | 2 4 6 1 | 4 3 1 3 | 86 9 | (-) 854 | 0.004912 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.009469 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.008795 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.009469 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.008795 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006666 | | 1 3 5 2 | 3 5 2 1 | 72 14 | (+) 1320 | 0.010356 | | 1 3 5 2 | 3 5 2 1 | 72 14 | (-) 1320 | 0.008515 | | 1 3 5 2 | 10 5 2 1 | 79 14 | (+) 1327 | 0.010356 | | 1 3 5 2 | 10 5 2 1 | 79 14 | (-) 1327 | 0.008515 | | 1 3 5 2 | 6 6 1 1 | 62 15 | (-) 1406 | 0.005017 | | 1 3 5 2 | 13 6 1 1 | 69 15 | (-) 1413 | 0.005017 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006666 | | 5 2 1 3 | 12 4 1 1 | 12 20 | (+) 1836 | -0.007539 | | 5 2 1 3 | 12 4 1 1 | 12 20 | (-) 1836 | 0.014607 | | 5 2 1 3 | 5 4 2 1 | 19 20 | (-) 1843 | 0.011201 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.014302 | | 5 2 1 3 | 7 7 1 1 | 7 23 | (+) 2119 | 0.005610 | | 5 2 1 3 | 11 7 2 1 | 25 23 | (-) 2137 | 0.011201 | | 5 2 1 3 | 4 7 3 1 | 32 23 | (-) 2144 | 0.014607 | | 5 7 1 6 | 7 3 2 1 | 21 32 | (+) 2997 | 0.012911 | | 5 7 1 6 | 7 3 2 1 | 21 32 | (-) 2997 | 0.015782 | | 5 7 1 6 | 14 3 2 1 | 28 32 | (+) 3004 | 0.012911 | | 5 7 1 6 | 14 3 2 1 | 28 32 | (-) 3004 | 0.015782 | | 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.022295 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.017261 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (-) 3563 | -0.017534 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.005417 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.005240 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006139 | | 5 6 1 7 | 1 3 1 1 | 1 39 | (+) 3649 | -0.004885 | | 5 6 1 7 | 1 3 1 1 | 1 39 | (-) 3649 | -0.005299 | | 5 6 1 7 | 3 5 2 1 | 17 41 | (-) 3857 | -0.017534 | | 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.022295 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.005240 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006139 | | 5 6 1 7 | 7 6 1 1 | 7 42 | (-) 3943 | -0.005299 | | 5 6 1 7 | 14 6 1 1 | 14 42 | (-) 3950 | -0.005927 | | 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | 0.015010 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.005256 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.005417 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.011735 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.012785 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.012785 | | 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.015010 | | 3 6 7 7 | 1 2 1 1 | 90 38 | (-) 3642 | -0.005927 | | 5 3 2 1 | 1 1 1 2 | 22 8 | (-) 4626 | -0.005821 | | 5 3 2 1 | 6 1 1 2 | 27 8 | (-) 4631 | 0.005239 | | 1 3 6 1 | 5 1 1 2 | 57 8 | (-) 4661 | 0.005877 | | 2 4 5 2 | 7 1 1 1 | 45 22 | (+) 5601 | 0.007459 | | 8 2 2 1 | 3 1 1 2 | 24 8 | (-) 9252 | -0.005239 | | 5 2 3 1 | 11 1 1 2 | 35 8 | (-) 9263 | -0.005821 | | 4 2 6 1 | 2 1 1 2 | 54 8 | (-) 9282 | 0.005877 | | 3 1 5 2 | 7 4 1 1 | 45 25 | (+) 10429 | 0.007459 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.014302 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (-) 14936 | 0.012412 | | 7 1 2 1 | 5 11 1 3 | 14 37 | (+) 14938 | -0.005610 | | 7 1 2 1 | 2 12 1 3 | 11 38 | (-) 14978 | -0.020276 | | 7 1 2 1 | 3 12 1 3 | 12 38 | (+) 14979 | -0.008061 | | 7 1 2 1 | 3 12 1 3 | 12 38 | (-) 14979 | 0.005292 | | 6 1 3 1 | 6 8 1 2 | 22 21 | (+) 14258 | 0.007155 | | 6 1 3 1 | 6 8 1 2 | 22 21 | (-) 14258 | -0.007876 | | 6 1 3 1 | 7 8 1 2 | 23 21 | (+) 14259 | -0.007768 | | 6 1 3 1 | 7 8 1 2 | 23 21 | (-) 14259 | 0.010273 | | 6 1 3 1 | 4 9 1 2 | 20 22 | (-) 14299 | 0.009963 | | 6 1 3 1 | 5 9 1 2 | 21 22 | (-) 14300 | -0.004875 | | 6 1 3 1 | 6 9 1 2 | 22 22 | (-) 14301 | 0.005605 | | 6 1 3 1 | 3 11 1 3 | 19 37 | (-) 14943 | 0.014003 | | 6 1 3 1 | 2 12 1 3 | 18 38 | (+) 14985 | 0.007539 | | 6 1 3 1 | 2 12 1 3 | 18 38 | (-) 14985 | -0.023218 | | 6 1 3 1 | 3 12 1 3 | 19 38 | (-) 14986 | 0.006497 | | 3 1 6 1 | 6 8 1 2 | 35 21 | (-) 14271 | 0.014003 | | 3 1 6 1 | 5 9 1 2 | 34 22 | (-) 14313 | -0.023218 | | 3 1 6 1 | 6 9 1 2 | 35 22 | (-) 14314 | 0.006497 | | 2 1 7 1 | 6 8 1 2 | 42 21 | (-) 14278 | 0.012412 | | 2 1 7 1 | 5 9 1 2 | 41 22 | (-) 14320 | -0.020276 | | 2 1 7 1 | 6 9 1 2 | 42 22 | (+) 14321 | -0.008061 | | 2 1 7 1 | 6 9 1 2 | 42 22 | (-) 14321 | 0.005292 | | 2 1 7 1 | 6 10 1 3 | 42 36 | (+) 14923 | 0.007155 | | 2 1 7 1 | 6 10 1 3 | 42 36 | (-) 14923 | -0.007876 | | 2 1 7 1 | 7 10 1 3 | 43 36 | (+) 14924 | -0.007768 | | 2 1 7 1 | 7 10 1 3 | 43 36 | (-) 14924 | 0.010273 | | 2 1 7 1 | 4 11 1 3 | 40 37 | (-) 14964 | 0.009963 | | 2 1 7 1 | 5 11 1 3 | 41 37 | (-) 14965 | -0.004875 | | 2 1 7 1 | 6 11 1 3 | 42 37 | (-) 14966 | 0.005605 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.005256 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.017261 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.011735 | | 4 5 5 5 | 1 4 1 2 | 24 71 | (+) 16410 | 0.004885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.004792 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -197.6599225080094016 Iter. 1: Coupled cluster CCSD energy : -197.6587302076968911 Iter. 2: Coupled cluster CCSD energy : -197.6627898972269861 Iter. 3: Coupled cluster CCSD energy : -197.6630785574878075 Iter. 4: Coupled cluster CCSD energy : -197.6630583109808583 Iter. 5: Coupled cluster CCSD energy : -197.6630677646622587 Iter. 6: Coupled cluster CCSD energy : -197.6630676744966024 Iter. 7: Coupled cluster CCSD energy : -197.6630675430302801 Iter. 8: Coupled cluster CCSD energy : -197.6630674968183996 Iter. 9: Coupled cluster CCSD energy : -197.6630674915197972 CCSD energy converged to within 0.10D-07 is -197.663067491520 Final 2-norm of the CC vector function: 1.84333825D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1454192456 Total RSTAR energy: -197.6599225080 Total CCSD energy: -197.6630674915 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8878413913 24.1593932156 2 1.0163109956 27.6552289777 3 1.3205207801 35.9331983046 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.775226100239962 @@ 1 2 -196.646756495934284 @@ 1 3 -196.342546711418777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9042 % Double Excitation Contribution : 2.0958 % ||T1||/||T2|| : 6.8348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.698004 | | 7 7 | 1 1 | 89 | | -0.698004 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.048652 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.048652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4343 % Double Excitation Contribution : 2.5657 % ||T1||/||T2|| : 6.1624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.669578 | | 7 7 | 1 1 | 89 | | 0.669578 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.046914 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.066075 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.046914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4808 % Double Excitation Contribution : 5.5192 % ||T1||/||T2|| : 4.1375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.899086 | | 1 1 | 2 3 | 28 | | 0.318903 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | 0.050476 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | 0.050476 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.093105 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.093105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194402 Printed all double excitations greater than 0.046986 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8247152597 22.4416437960 2 0.8597665651 23.3954383341 3 1.2285903386 33.4316437399 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.838352231800940 @@ 1 2 -196.803300926407758 @@ 1 3 -196.434477152933965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4491 % Double Excitation Contribution (+/-): 0.2725 % / 0.2784 % ||T1||/||T2|| : 13.4357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.692364 | | 7 7 | 1 1 | 89 | | 0.692364 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.029753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3187 % Double Excitation Contribution (+/-): 0.1616 % / 0.5197 % ||T1||/||T2|| : 12.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.701218 | | 7 7 | 1 1 | 89 | | 0.701218 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.036664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0312 % Double Excitation Contribution (+/-): 0.2572 % / 0.7116 % ||T1||/||T2|| : 10.1105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.857091 | | 5 5 | 1 2 | 68 | | -0.421994 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.023983 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.023983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019685 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5284985238 14.3811763849 2 1.2835155301 34.9262342299 3 1.3036825182 35.4750058900 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.134568967742240 @@ 2 2 -196.379551961387534 @@ 2 3 -196.359384973338564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9634 % Double Excitation Contribution : 3.0366 % ||T1||/||T2|| : 5.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.981961 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.049745 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.082651 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.064067 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.035312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3602 % Double Excitation Contribution : 3.6398 % ||T1||/||T2|| : 5.1453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.205004 | | 5 6 | 2 1 | 53 | | 0.932660 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.071451 | | 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.045801 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.075201 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.039827 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.041662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7686 % Double Excitation Contribution : 4.2314 % ||T1||/||T2|| : 4.7574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.949505 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | 0.056217 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.057174 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.049822 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.075046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195723 Printed all double excitations greater than 0.041141 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5090167540 13.8510504632 2 1.2329450031 33.5501401897 3 1.2946588496 35.2294593760 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.154050737488944 @@ 2 2 -196.430122488399348 @@ 2 3 -196.368408641968557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0787 % Double Excitation Contribution (+/-): 0.2479 % / 0.6734 % ||T1||/||T2|| : 10.3704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.989936 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.038060 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.026592 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.032650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1247 % Double Excitation Contribution (+/-): 0.2114 % / 0.6639 % ||T1||/||T2|| : 10.6416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.245044 | | 2 1 | 1 3 | 15 | | -0.416407 | | 5 6 | 2 1 | 53 | | 0.843018 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.022860 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.021230 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.028262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7113 % Double Excitation Contribution (+/-): 0.2290 % / 1.0598 % ||T1||/||T2|| : 8.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.882683 | | 5 6 | 2 1 | 53 | | 0.423540 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.028703 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.023897 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.038220 | | 7 1 2 7 | 1 4 1 1 | 10 59 | (-) 18416 | -0.033843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5284985238 14.3811763849 2 1.2835155301 34.9262342299 3 1.3036825182 35.4750058900 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.134568967742240 @@ 3 2 -196.379551961387534 @@ 3 3 -196.359384973338592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9634 % Double Excitation Contribution : 3.0366 % ||T1||/||T2|| : 5.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.981961 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.035312 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.049745 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.064067 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.082651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3602 % Double Excitation Contribution : 3.6398 % ||T1||/||T2|| : 5.1453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.205004 | | 5 7 | 2 1 | 56 | | 0.932660 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.045801 | | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.071451 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.039827 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.075201 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.041662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7686 % Double Excitation Contribution : 4.2314 % ||T1||/||T2|| : 4.7574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.949505 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.049822 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.056217 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.057174 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.075046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195723 Printed all double excitations greater than 0.041141 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5090167540 13.8510504632 2 1.2329450031 33.5501401897 3 1.2946588496 35.2294593760 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.154050737488944 @@ 3 2 -196.430122488399320 @@ 3 3 -196.368408641968585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0787 % Double Excitation Contribution (+/-): 0.2479 % / 0.6734 % ||T1||/||T2|| : 10.3704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.989936 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.032650 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.038060 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.026592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1247 % Double Excitation Contribution (+/-): 0.2114 % / 0.6639 % ||T1||/||T2|| : 10.6416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.245044 | | 3 1 | 1 3 | 15 | | -0.416407 | | 5 7 | 2 1 | 56 | | 0.843018 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.021230 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.022860 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.028262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7113 % Double Excitation Contribution (+/-): 0.2290 % / 1.0598 % ||T1||/||T2|| : 8.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.882683 | | 5 7 | 2 1 | 56 | | 0.423540 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.023897 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.028703 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.038220 | | 8 2 1 5 | 1 3 2 2 | 4 48 | (-) 17937 | -0.033843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8830244073 24.0283164135 2 0.8878411023 24.1593853534 3 1.3686056962 37.2416554320 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.780043084230101 @@ 4 2 -196.775226389171394 @@ 4 3 -196.294461795291056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6009 % Double Excitation Contribution : 2.3991 % ||T1||/||T2|| : 6.3783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.696377 | | 7 6 | 1 1 | 30 | | 0.696377 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.043052 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.043052 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.043052 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3197 % Double Excitation Contribution : 2.6803 % ||T1||/||T2|| : 6.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.695917 | | 7 6 | 1 1 | 30 | | 0.695917 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.044679 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.052346 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.044679 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.052346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3469 % Double Excitation Contribution : 97.6531 % ||T1||/||T2|| : 0.1550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.107825 | | 3 2 | 1 1 | 10 | | -0.107825 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.786260 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.385507 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.385507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.030639 Printed all double excitations greater than 0.197639 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8597684368 23.3954892641 2 0.8832769578 24.0351886612 3 1.4312229609 38.9455578803 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.803299054767905 @@ 4 2 -196.779790533767823 @@ 4 3 -196.231844530576581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3187 % Double Excitation Contribution (+/-): 0.1616 % / 0.5197 % ||T1||/||T2|| : 12.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.701218 | | 7 6 | 1 1 | 30 | | 0.701218 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020527 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.020527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2224 % Double Excitation Contribution (+/-): 0.1665 % / 0.6111 % ||T1||/||T2|| : 11.2962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.702218 | | 7 6 | 1 1 | 30 | | -0.702218 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.025183 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.025183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9060 % Double Excitation Contribution (+/-): 0.1139 % / 65.9801 % ||T1||/||T2|| : 0.7162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.410019 | | 3 2 | 1 1 | 10 | | 0.410018 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.451938 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.331555 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.331554 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.451939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.116458 Printed all double excitations greater than 0.162596 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5782302404 15.7344452321 2 0.6144642409 16.7204225417 3 1.2330887708 33.5540523085 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.084837251166675 @@ 5 2 -197.048603250646806 @@ 5 3 -196.429978720674598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4050 % Double Excitation Contribution : 2.5950 % ||T1||/||T2|| : 6.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.697075 | | 3 7 | 1 1 | 90 | | -0.697075 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.032800 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.037810 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.057562 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.037810 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.032800 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.057562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2168 % Double Excitation Contribution : 2.7832 % ||T1||/||T2|| : 5.9102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.695941 | | 3 7 | 1 1 | 90 | | 0.695941 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038673 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.037347 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.056629 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.037347 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.038673 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.056629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8275 % Double Excitation Contribution : 4.1725 % ||T1||/||T2|| : 4.7924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.956220 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.047909 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.062523 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.062523 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | 0.045250 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.045077 | | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.051242 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.051242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040853 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5344136894 14.5421362291 2 0.5627415844 15.3129774641 3 1.1898238849 32.3767548749 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.128653802129605 @@ 5 2 -197.100325907117764 @@ 5 3 -196.473243606592405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3321 % Double Excitation Contribution (+/-): 0.2001 % / 0.4678 % ||T1||/||T2|| : 12.1952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.700466 | | 3 7 | 1 1 | 90 | | 0.700466 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.016530 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021847 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.016530 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.021847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2566 % Double Excitation Contribution (+/-): 0.1776 % / 0.5658 % ||T1||/||T2|| : 11.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.703133 | | 3 7 | 1 1 | 90 | | 0.703133 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020642 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022056 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020642 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.022056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9207 % Double Excitation Contribution (+/-): 0.3057 % / 0.7736 % ||T1||/||T2|| : 9.5735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | -0.220482 | | 1 5 | 2 2 | 71 | | 0.229749 | | 5 1 | 1 3 | 29 | | 0.934892 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.024936 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.030645 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.024936 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.030645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020778 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5553236473 15.1111251282 2 0.6802694073 18.5110722097 3 1.3934745994 37.9183727109 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.107743844196733 @@ 6 2 -196.982798084169843 @@ 6 3 -196.269592892127775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3811 % Double Excitation Contribution : 2.6189 % ||T1||/||T2|| : 6.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.970405 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.033762 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.034263 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.068704 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.049421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9882 % Double Excitation Contribution : 3.0118 % ||T1||/||T2|| : 5.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.967695 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.035394 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.079826 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.059546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.1461 % Double Excitation Contribution : 46.8539 % ||T1||/||T2|| : 1.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.553890 | | 5 2 | 1 1 | 22 | | 0.441298 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.155888 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.539482 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.290330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.145803 Printed all double excitations greater than 0.136900 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5345816691 14.5467071901 2 0.6703864998 18.2421446159 3 1.3870962984 37.7448103122 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.128485822397607 @@ 6 2 -196.992680991695295 @@ 6 3 -196.275971193110962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.2051 % / 0.5668 % ||T1||/||T2|| : 11.3380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.988270 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.031033 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.019236 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.025681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1230 % Double Excitation Contribution (+/-): 0.2174 % / 0.6596 % ||T1||/||T2|| : 10.6311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.987959 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.018855 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.035509 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.023538 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.030906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2257 % Double Excitation Contribution (+/-): 2.7006 % / 23.0737 % ||T1||/||T2|| : 1.6970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.800380 | | 5 2 | 1 1 | 22 | | -0.210483 | | 6 1 | 1 3 | 15 | | -0.222256 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.342334 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.153832 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.293915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.172309 Printed all double excitations greater than 0.101537 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5553236473 15.1111251282 2 0.6802694073 18.5110722097 3 1.3934745994 37.9183727109 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.107743844196705 @@ 7 2 -196.982798084169815 @@ 7 3 -196.269592892127804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3811 % Double Excitation Contribution : 2.6189 % ||T1||/||T2|| : 6.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.970405 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.033762 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.049421 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.068704 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9882 % Double Excitation Contribution : 3.0118 % ||T1||/||T2|| : 5.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.967695 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.035394 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.059546 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.079826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.1461 % Double Excitation Contribution : 46.8539 % ||T1||/||T2|| : 1.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.553890 | | 5 3 | 1 1 | 25 | | 0.441298 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.155888 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.539482 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.290330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.145803 Printed all double excitations greater than 0.136900 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5345816691 14.5467071901 2 0.6703864998 18.2421446159 3 1.3870962984 37.7448103122 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.128485822397607 @@ 7 2 -196.992680991695266 @@ 7 3 -196.275971193110962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.2051 % / 0.5668 % ||T1||/||T2|| : 11.3380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.988270 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.019236 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.025681 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.031033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1230 % Double Excitation Contribution (+/-): 0.2174 % / 0.6596 % ||T1||/||T2|| : 10.6311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.987959 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.023538 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.018855 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.030906 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2257 % Double Excitation Contribution (+/-): 2.7006 % / 23.0737 % ||T1||/||T2|| : 1.6970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.800380 | | 5 3 | 1 1 | 25 | | -0.210483 | | 7 1 | 1 3 | 15 | | -0.222256 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.153832 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.342334 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.293915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.172309 Printed all double excitations greater than 0.101537 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5782306801 15.7344571987 2 0.5826397815 15.8544349506 3 1.4185136247 38.5997192486 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.084836811399271 @@ 8 2 -197.080427710011861 @@ 8 3 -196.244553866824589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4050 % Double Excitation Contribution : 2.5950 % ||T1||/||T2|| : 6.1267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.697075 | | 3 6 | 1 1 | 30 | | 0.697075 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.041143 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.049219 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.041143 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.049219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5181 % Double Excitation Contribution : 2.4819 % ||T1||/||T2|| : 6.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.697380 | | 3 6 | 1 1 | 30 | | 0.697380 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.038721 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.048985 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038721 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0136 % Double Excitation Contribution : 99.9864 % ||T1||/||T2|| : 0.0117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.006961 | | 2 7 | 3 1 | 39 | | -0.003364 | | 3 6 | 2 1 | 31 | | 0.006962 | | 3 6 | 3 1 | 32 | | -0.003365 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.659145 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.658938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.002330 Printed all double excitations greater than 0.199986 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5627411460 15.3129655355 2 0.5849134282 15.9163040234 3 1.4051781364 38.2368421538 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.100326345485172 @@ 8 2 -197.078154063354589 @@ 8 3 -196.257889355092203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2566 % Double Excitation Contribution (+/-): 0.1776 % / 0.5658 % ||T1||/||T2|| : 11.5547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703133 | | 3 6 | 1 1 | 30 | | 0.703133 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.019797 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.022903 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.019797 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2018 % Double Excitation Contribution (+/-): 0.1907 % / 0.6075 % ||T1||/||T2|| : 11.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703393 | | 3 6 | 1 1 | 30 | | -0.703393 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020803 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022945 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.020803 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0084 % Double Excitation Contribution (+/-): 0.0931 % / 99.8985 % ||T1||/||T2|| : 0.0091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.003205 | | 2 7 | 2 1 | 38 | | 0.003076 | | 2 7 | 3 1 | 39 | | -0.001859 | | 3 6 | 1 1 | 30 | | 0.003205 | | 3 6 | 2 1 | 31 | | 0.003076 | | 3 6 | 3 1 | 32 | | -0.001859 | | 6 3 | 1 1 | 17 | | -0.004268 | | 7 2 | 1 1 | 10 | | -0.004268 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.686303 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.686303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.001830 Printed all double excitations greater than 0.199992 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -197.6630674915197972 Iter. 1: Coupled cluster CC3 energy : -197.6726126796566803 Iter. 2: Coupled cluster CC3 energy : -197.6724228205745817 Iter. 3: Coupled cluster CC3 energy : -197.6725147497041633 Iter. 4: Coupled cluster CC3 energy : -197.6725353143892505 Iter. 5: Coupled cluster CC3 energy : -197.6725320401072565 Iter. 6: Coupled cluster CC3 energy : -197.6725320814988720 Iter. 7: Coupled cluster CC3 energy : -197.6725321363760202 Iter. 8: Coupled cluster CC3 energy : -197.6725321250926868 Iter. 9: Coupled cluster CC3 energy : -197.6725321249847696 CC3 energy converged to within 0.10D-07 is -197.672532124985 Final 2-norm of the CC vector function: 4.19272443D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1454192456 Total RSTAR energy: -197.6630674915 Total CC3 energy: -197.6725321250 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.320521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8894346609 24.2027482860 2 1.0165888336 27.6627893337 3 1.1822948836 32.1718803267 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.783097464134670 @@ 1 2 -196.655943291420755 @@ 1 3 -196.490237241400422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5146 % Double Excitation Contribution : 2.4854 % ||T1||/||T2|| : 6.2638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.696594 | | 7 7 | 1 1 | 89 | | -0.696594 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055405 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.055405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7667 % Double Excitation Contribution : 3.2333 % ||T1||/||T2|| : 5.4706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.667965 | | 7 7 | 1 1 | 89 | | 0.667965 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055376 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.080668 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.055376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.035963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5559 % Double Excitation Contribution : 98.4441 % ||T1||/||T2|| : 0.1257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.093525 | | 2 2 | 1 1 | 40 | | -0.054725 | | 3 3 | 1 1 | 47 | | -0.054725 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.365342 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.365342 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.461088 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.461088 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.452659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.024947 Printed all double excitations greater than 0.198438 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= 1.182295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889307 24.199278 2 1.016331 27.655763 3 1.189188 32.359451 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= 1.189188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889317 24.199549 2 1.016349 27.656252 3 1.188859 32.350505 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= 1.188859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889317 24.199536 2 1.016348 27.656229 3 1.188874 32.350914 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.483657870723363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5292 % Double Excitation Contribution : 2.4708 % ||T1||/||T2|| : 6.2827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.696645 | | 7 7 | 1 1 | 89 | | -0.696645 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055129 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.055129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197514 Printed all double excitations greater than 0.031438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7943 % Double Excitation Contribution : 3.2057 % ||T1||/||T2|| : 5.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.668113 | | 7 7 | 1 1 | 89 | | 0.668113 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055028 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.080001 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.055028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6766 % Double Excitation Contribution : 98.3234 % ||T1||/||T2|| : 0.1306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.097636 | | 2 2 | 1 1 | 40 | | -0.056374 | | 3 3 | 1 1 | 47 | | -0.056374 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.365752 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.365752 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.461362 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.461362 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.448528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.025897 Printed all double excitations greater than 0.198316 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= 1.016348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889171 24.195568 2 1.016061 27.648435 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= 1.016061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889170 24.195558 2 1.016061 27.648417 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.656471475768456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5452 % Double Excitation Contribution : 2.4548 % ||T1||/||T2|| : 6.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.696702 | | 7 7 | 1 1 | 89 | | -0.696702 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054833 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8242 % Double Excitation Contribution : 3.1758 % ||T1||/||T2|| : 5.5216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.668271 | | 7 7 | 1 1 | 89 | | 0.668271 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054647 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.079277 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035642 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.889170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889077 24.193013 Converged root to diff. 0.000094 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.783455237460657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5565 % Double Excitation Contribution : 2.4435 % ||T1||/||T2|| : 6.3186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.696743 | | 7 7 | 1 1 | 89 | | -0.696743 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054628 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031263 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.228590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8280206020 22.5315867350 2 0.8621404874 23.4600360444 3 1.2251557429 33.3381836373 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.844511522976461 @@ 1 2 -196.810391637628328 @@ 1 3 -196.447376382077238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.3394 % / 0.3141 % ||T1||/||T2|| : 12.3290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.692166 | | 7 7 | 1 1 | 89 | | 0.692166 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1832 % Double Excitation Contribution (+/-): 0.1891 % / 0.6276 % ||T1||/||T2|| : 11.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.700736 | | 7 7 | 1 1 | 89 | | 0.700736 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.042671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.3295 % Double Excitation Contribution (+/-): 32.9654 % / 0.7051 % ||T1||/||T2|| : 1.4036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.689223 | | 5 5 | 1 2 | 68 | | -0.327466 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.567037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.162886 Printed all double excitations greater than 0.116053 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= 1.225156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.828014 22.531397 2 0.862133 23.459846 3 1.225287 33.341746 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= 1.225287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.828014 22.531404 2 0.862134 23.459853 3 1.225284 33.341686 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.447247687972975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.3394 % / 0.3141 % ||T1||/||T2|| : 12.3292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.692166 | | 7 7 | 1 1 | 89 | | 0.692166 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1832 % Double Excitation Contribution (+/-): 0.1891 % / 0.6276 % ||T1||/||T2|| : 11.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.700736 | | 7 7 | 1 1 | 89 | | 0.700736 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.042671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5175 % Double Excitation Contribution (+/-): 31.7700 % / 0.7125 % ||T1||/||T2|| : 1.4417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.695964 | | 5 5 | 1 2 | 68 | | -0.330780 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.556535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.164338 Printed all double excitations greater than 0.113987 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= 0.862134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827562 22.519110 2 0.861760 23.449679 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= 0.861760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827561 22.519093 2 0.861759 23.449662 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.810772865332240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3559 % Double Excitation Contribution (+/-): 0.3325 % / 0.3116 % ||T1||/||T2|| : 12.4201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.692184 | | 7 7 | 1 1 | 89 | | 0.692184 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1957 % Double Excitation Contribution (+/-): 0.1869 % / 0.6174 % ||T1||/||T2|| : 11.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.700775 | | 7 7 | 1 1 | 89 | | 0.700775 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.042057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017937 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827526 22.518125 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.845006247218549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3566 % Double Excitation Contribution (+/-): 0.3320 % / 0.3113 % ||T1||/||T2|| : 12.4272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.692186 | | 7 7 | 1 1 | 89 | | 0.692186 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016042 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.303683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5325181962 14.4905572344 2 1.1710413899 31.8656571862 3 1.2727468369 34.6332031810 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.140013928827528 @@ 2 2 -196.501490735088197 @@ 2 3 -196.399785288081972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9477 % Double Excitation Contribution : 4.0523 % ||T1||/||T2|| : 4.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.976691 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057516 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.101319 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040781 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081905 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3847 % Double Excitation Contribution : 99.6153 % ||T1||/||T2|| : 0.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.056879 | | 1 2 | 2 1 | 23 | | 0.013065 | | 5 6 | 2 1 | 53 | | -0.016946 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.203511 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.530909 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.792473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.012404 Printed all double excitations greater than 0.199615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9242 % Double Excitation Contribution : 33.0758 % ||T1||/||T2|| : 1.4224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.195412 | | 5 6 | 2 1 | 53 | | 0.779228 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.415782 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.266371 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.193794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.163614 Printed all double excitations greater than 0.115023 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= 1.272747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532425 14.488015 2 1.173004 31.919057 3 1.273244 34.646730 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= 1.273244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532427 14.488064 2 1.172973 31.918228 3 1.273237 34.646531 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.399295504224767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9597 % Double Excitation Contribution : 4.0403 % ||T1||/||T2|| : 4.8734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.976753 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057435 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.101100 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040713 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081682 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3895 % Double Excitation Contribution : 99.6105 % ||T1||/||T2|| : 0.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.057080 | | 1 2 | 2 1 | 23 | | 0.013180 | | 5 6 | 2 1 | 53 | | -0.017460 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.204618 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.529905 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.792736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.012482 Printed all double excitations greater than 0.199610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.4504 % Double Excitation Contribution : 31.5496 % ||T1||/||T2|| : 1.4730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.194619 | | 5 6 | 2 1 | 53 | | 0.788955 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.405837 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.260082 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.188262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.165470 Printed all double excitations greater than 0.112338 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.172973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532143 14.480341 2 1.179067 32.084036 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.179067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532159 14.480772 2 1.178708 32.074263 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.178708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532157 14.480739 2 1.178728 32.074822 Converged root to diff. -0.000021 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.493804059875487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9946 % Double Excitation Contribution : 4.0054 % ||T1||/||T2|| : 4.8955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.976934 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057206 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.100447 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040530 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081022 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4032 % Double Excitation Contribution : 99.5968 % ||T1||/||T2|| : 0.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.057532 | | 1 2 | 2 1 | 23 | | 0.013473 | | 5 6 | 2 1 | 53 | | -0.019114 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.207907 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.526860 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.793506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.012700 Printed all double excitations greater than 0.199596 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530799 14.443783 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530796 14.443702 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.141735841266154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1785 % Double Excitation Contribution : 3.8215 % ||T1||/||T2|| : 5.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.977887 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.055934 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.097028 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.039501 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.077601 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.039472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039097 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.294659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5137618925 13.9801722484 2 1.1398606017 31.0171847797 3 1.1789864911 32.0818543868 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.158770232517952 @@ 2 2 -196.532671523246449 @@ 2 3 -196.493545633917961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7518 % Double Excitation Contribution (+/-): 0.3403 % / 0.9079 % ||T1||/||T2|| : 8.8948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.988168 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.047235 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034903 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1358 % Double Excitation Contribution (+/-): 70.5910 % / 29.2732 % ||T1||/||T2|| : 0.0369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.029102 | | 2 1 | 1 3 | 15 | | 0.020811 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.387152 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.826879 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.214036 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.273120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.007371 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7943 % Double Excitation Contribution (+/-): 26.0825 % / 63.1232 % ||T1||/||T2|| : 0.3479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.263512 | | 5 6 | 2 1 | 53 | | -0.178020 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.575696 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.501232 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.267631 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.434087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.065709 Printed all double excitations greater than 0.188898 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= 1.178986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513403 13.970412 2 1.146346 31.193657 3 1.185256 32.252466 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= 1.185256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513425 13.971012 2 1.146007 31.184430 3 1.184929 32.243553 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= 1.184929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513424 13.970966 2 1.146024 31.184912 3 1.184944 32.243973 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.487587898012094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.3363 % / 0.8983 % ||T1||/||T2|| : 8.9443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.988241 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.046854 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034528 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1564 % Double Excitation Contribution (+/-): 69.5747 % / 30.2688 % ||T1||/||T2|| : 0.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.032044 | | 2 1 | 1 3 | 15 | | 0.021515 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.394269 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.820751 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.216760 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.277989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.007910 Printed all double excitations greater than 0.199844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3373 % Double Excitation Contribution (+/-): 26.5627 % / 61.1000 % ||T1||/||T2|| : 0.3751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.272603 | | 5 6 | 2 1 | 53 | | -0.200932 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.567806 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.505715 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.263178 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.425572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.070249 Printed all double excitations greater than 0.187257 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.146024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513311 13.967895 2 1.148106 31.241564 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.148106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513321 13.968182 2 1.147996 31.238570 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.147996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513321 13.968167 2 1.148002 31.238729 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.524529932085841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7700 % Double Excitation Contribution (+/-): 0.3350 % / 0.8950 % ||T1||/||T2|| : 8.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.988265 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.046728 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034405 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1636 % Double Excitation Contribution (+/-): 69.2291 % / 30.6072 % ||T1||/||T2|| : 0.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.033052 | | 2 1 | 1 3 | 15 | | 0.021674 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.396690 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.818664 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.217660 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.279620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.008091 Printed all double excitations greater than 0.199836 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511905 13.929657 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511901 13.929527 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.160631416806297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8279 % Double Excitation Contribution (+/-): 0.3183 % / 0.8538 % ||T1||/||T2|| : 9.1825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.988579 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.045089 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.032816 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.039389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021653 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.303683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5325181962 14.4905572344 2 1.1710413899 31.8656571862 3 1.2727468369 34.6332031810 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.140013928827528 @@ 3 2 -196.501490735088169 @@ 3 3 -196.399785288081972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9477 % Double Excitation Contribution : 4.0523 % ||T1||/||T2|| : 4.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.976691 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040567 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057516 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081905 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.101319 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3847 % Double Excitation Contribution : 99.6153 % ||T1||/||T2|| : 0.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.056879 | | 1 3 | 2 1 | 26 | | 0.013065 | | 5 7 | 2 1 | 56 | | -0.016946 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.530909 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.203511 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.792473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.012404 Printed all double excitations greater than 0.199615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9242 % Double Excitation Contribution : 33.0758 % ||T1||/||T2|| : 1.4224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.195412 | | 5 7 | 2 1 | 56 | | 0.779228 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.266371 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.415782 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.193794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.163614 Printed all double excitations greater than 0.115023 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= 1.272747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532425 14.488015 2 1.173004 31.919057 3 1.273244 34.646730 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= 1.273244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532427 14.488064 2 1.172973 31.918228 3 1.273237 34.646531 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.399295504224767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9597 % Double Excitation Contribution : 4.0403 % ||T1||/||T2|| : 4.8734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.976753 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040510 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057435 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081682 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.101100 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3895 % Double Excitation Contribution : 99.6105 % ||T1||/||T2|| : 0.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.057080 | | 1 3 | 2 1 | 26 | | 0.013180 | | 5 7 | 2 1 | 56 | | -0.017460 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.529905 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.204618 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.792736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.012482 Printed all double excitations greater than 0.199610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.4504 % Double Excitation Contribution : 31.5496 % ||T1||/||T2|| : 1.4730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.194619 | | 5 7 | 2 1 | 56 | | 0.788955 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.260082 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.405837 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.188262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.165470 Printed all double excitations greater than 0.112338 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.172973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532143 14.480341 2 1.179067 32.084036 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.179067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532159 14.480772 2 1.178708 32.074263 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.178708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532157 14.480739 2 1.178728 32.074822 Converged root to diff. -0.000021 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.493804059875487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9946 % Double Excitation Contribution : 4.0054 % ||T1||/||T2|| : 4.8955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.976934 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040354 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057206 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081022 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.100447 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4032 % Double Excitation Contribution : 99.5968 % ||T1||/||T2|| : 0.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.057532 | | 1 3 | 2 1 | 26 | | 0.013473 | | 5 7 | 2 1 | 56 | | -0.019114 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.526860 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.207907 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.793506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.012700 Printed all double excitations greater than 0.199596 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530799 14.443783 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530796 14.443702 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.141735841266154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1785 % Double Excitation Contribution : 3.8215 % ||T1||/||T2|| : 5.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.977887 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.039472 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.055934 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.077601 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.097028 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.039501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039097 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.294659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5137618925 13.9801722484 2 1.1398606017 31.0171847797 3 1.1789864911 32.0818543868 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.158770232517952 @@ 3 2 -196.532671523246449 @@ 3 3 -196.493545633917961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7518 % Double Excitation Contribution (+/-): 0.3403 % / 0.9079 % ||T1||/||T2|| : 8.8948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.988168 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041504 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.047235 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1358 % Double Excitation Contribution (+/-): 70.5910 % / 29.2732 % ||T1||/||T2|| : 0.0369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.029102 | | 3 1 | 1 3 | 15 | | 0.020811 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.214036 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.387152 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.826879 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.273120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.007371 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7943 % Double Excitation Contribution (+/-): 26.0825 % / 63.1232 % ||T1||/||T2|| : 0.3479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.263512 | | 5 7 | 2 1 | 56 | | -0.178020 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.267631 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.575696 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.501232 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.434087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.065709 Printed all double excitations greater than 0.188898 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= 1.178986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513403 13.970412 2 1.146346 31.193657 3 1.185256 32.252466 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= 1.185256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513425 13.971012 2 1.146007 31.184430 3 1.184929 32.243553 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= 1.184929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513424 13.970966 2 1.146024 31.184912 3 1.184944 32.243973 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.487587898012094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.3363 % / 0.8983 % ||T1||/||T2|| : 8.9443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.988241 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041126 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.046854 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1564 % Double Excitation Contribution (+/-): 69.5747 % / 30.2688 % ||T1||/||T2|| : 0.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.032044 | | 3 1 | 1 3 | 15 | | 0.021515 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.216760 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.394269 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.820751 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.277989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.007910 Printed all double excitations greater than 0.199844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3373 % Double Excitation Contribution (+/-): 26.5627 % / 61.1000 % ||T1||/||T2|| : 0.3751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.272603 | | 5 7 | 2 1 | 56 | | -0.200932 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.263178 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.567806 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.505715 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.425572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.070249 Printed all double excitations greater than 0.187257 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.146024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513311 13.967895 2 1.148106 31.241564 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.148106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513321 13.968182 2 1.147996 31.238570 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.147996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513321 13.968167 2 1.148002 31.238729 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.524529932085841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7700 % Double Excitation Contribution (+/-): 0.3350 % / 0.8950 % ||T1||/||T2|| : 8.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.988265 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041002 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.046728 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1636 % Double Excitation Contribution (+/-): 69.2291 % / 30.6072 % ||T1||/||T2|| : 0.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.033052 | | 3 1 | 1 3 | 15 | | 0.021674 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.217660 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.396690 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.818664 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.279620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.008091 Printed all double excitations greater than 0.199836 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511905 13.929657 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511901 13.929527 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.160631416806325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8279 % Double Excitation Contribution (+/-): 0.3183 % / 0.8538 % ||T1||/||T2|| : 9.1825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.988579 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.039389 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.045089 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.032816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021653 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.368606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8851220098 24.0853950805 2 0.8894826828 24.2040550301 3 1.1517214672 31.3399353474 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.787410115217796 @@ 4 2 -196.783049442171972 @@ 4 3 -196.520810657762468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0918 % Double Excitation Contribution : 2.9082 % ||T1||/||T2|| : 5.7780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.694541 | | 7 6 | 1 1 | 30 | | 0.694541 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049885 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049885 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049885 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7467 % Double Excitation Contribution : 3.2533 % ||T1||/||T2|| : 5.4533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693846 | | 7 6 | 1 1 | 30 | | 0.693846 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.051247 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.059327 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.051247 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.059327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1934 % Double Excitation Contribution : 99.8066 % ||T1||/||T2|| : 0.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.030047 | | 3 2 | 1 1 | 10 | | -0.030047 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.831818 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.364702 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.364702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.008796 Printed all double excitations greater than 0.199806 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= 1.151721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884880 24.078802 2 0.889280 24.198539 3 1.163592 31.662961 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= 1.163592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884891 24.079106 2 0.889289 24.198789 3 1.162984 31.646395 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= 1.162984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884890 24.079085 2 0.889288 24.198771 3 1.163016 31.647269 Converged root to diff. -0.000032 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.509516344874640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1205 % Double Excitation Contribution : 2.8795 % ||T1||/||T2|| : 5.8076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.694641 | | 7 6 | 1 1 | 30 | | 0.694641 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049479 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049479 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049479 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution : 3.2197 % ||T1||/||T2|| : 5.4826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693966 | | 7 6 | 1 1 | 30 | | 0.693966 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.050869 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.058906 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.050869 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.058906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2079 % Double Excitation Contribution : 99.7921 % ||T1||/||T2|| : 0.0456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.031287 | | 3 2 | 1 1 | 10 | | -0.031287 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.830470 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.365932 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.365932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.009118 Printed all double excitations greater than 0.199792 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.889288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884635 24.072145 2 0.889076 24.192989 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.889076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884635 24.072139 2 0.889076 24.192984 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 -196.783456296298482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1536 % Double Excitation Contribution : 2.8464 % ||T1||/||T2|| : 5.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.694759 | | 7 6 | 1 1 | 30 | | 0.694759 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049011 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049011 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049011 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8186 % Double Excitation Contribution : 3.1814 % ||T1||/||T2|| : 5.5166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.694103 | | 7 6 | 1 1 | 30 | | 0.694103 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.050428 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.058423 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.050428 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.058423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035673 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.884635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884630 24.072011 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.787901980812478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1536 % Double Excitation Contribution : 2.8464 % ||T1||/||T2|| : 5.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.694759 | | 7 6 | 1 1 | 30 | | 0.694759 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049011 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049011 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049011 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033743 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.431223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8624023375 23.4671613490 2 0.8854984602 24.0956388182 3 1.2157822263 33.0831172763 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.810129787496464 @@ 4 2 -196.787033664769979 @@ 4 3 -196.456749898656739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1750 % Double Excitation Contribution (+/-): 0.1906 % / 0.6344 % ||T1||/||T2|| : 10.9644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.700707 | | 7 6 | 1 1 | 30 | | 0.700707 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018971 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024105 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018971 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0492 % Double Excitation Contribution (+/-): 0.1980 % / 0.7528 % ||T1||/||T2|| : 10.2068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.701605 | | 7 6 | 1 1 | 30 | | -0.701606 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.028975 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.028975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3075 % Double Excitation Contribution (+/-): 0.0151 % / 99.6774 % ||T1||/||T2|| : 0.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.037242 | | 3 2 | 1 1 | 10 | | 0.037231 | | 6 7 | 1 1 | 37 | | -0.011443 | | 7 6 | 1 1 | 30 | | -0.011446 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.444034 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.536438 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.536399 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.444033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.011091 Printed all double excitations greater than 0.199692 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= 1.215782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.862125 23.459625 2 0.885267 24.089328 3 1.111518 30.245940 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= 1.111518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.862005 23.456346 2 0.885163 24.086518 3 1.117226 30.401263 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= 1.117226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.862016 23.456641 2 0.885174 24.086808 3 1.116923 30.393020 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= 1.116923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.862015 23.456625 2 0.885173 24.086793 3 1.116939 30.393458 Converged root to diff. -0.000016 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.555593059310951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1874 % Double Excitation Contribution (+/-): 0.1883 % / 0.6243 % ||T1||/||T2|| : 11.0481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.700748 | | 7 6 | 1 1 | 30 | | 0.700748 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018688 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023778 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018688 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0648 % Double Excitation Contribution (+/-): 0.1954 % / 0.7397 % ||T1||/||T2|| : 10.2923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.701659 | | 7 6 | 1 1 | 30 | | -0.701659 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.028631 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.028631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0849 % Double Excitation Contribution (+/-): 0.2583 % / 99.6568 % ||T1||/||T2|| : 0.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.018345 | | 3 2 | 1 1 | 10 | | 0.018345 | | 6 7 | 1 1 | 37 | | -0.008566 | | 7 6 | 1 1 | 30 | | 0.008566 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.840543 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.360251 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.360251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.005828 Printed all double excitations greater than 0.199915 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.885173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.861780 23.450239 2 0.884974 24.081364 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.884974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.861780 23.450230 2 0.884974 24.081355 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 -196.787558592542126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1950 % Double Excitation Contribution (+/-): 0.1870 % / 0.6180 % ||T1||/||T2|| : 11.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.700773 | | 7 6 | 1 1 | 30 | | 0.700773 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018513 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023572 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018513 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0743 % Double Excitation Contribution (+/-): 0.1939 % / 0.7318 % ||T1||/||T2|| : 10.3454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.701691 | | 7 6 | 1 1 | 30 | | -0.701691 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.028411 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.028411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019243 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.861780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.861759 23.449659 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.810772981467267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1956 % Double Excitation Contribution (+/-): 0.1868 % / 0.6176 % ||T1||/||T2|| : 11.1048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.700775 | | 7 6 | 1 1 | 30 | | 0.700775 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018505 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023561 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018505 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017938 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.233089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5810345327 15.8107539083 2 0.6170270447 16.7901599823 3 1.2061297174 32.8204591479 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.091497592294473 @@ 5 2 -197.055505080245155 @@ 5 3 -196.466402407559400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7987 % Double Excitation Contribution : 3.2013 % ||T1||/||T2|| : 5.4989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.694889 | | 3 7 | 1 1 | 90 | | -0.694889 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040477 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041579 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066791 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.041579 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040477 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.066791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5215 % Double Excitation Contribution : 3.4785 % ||T1||/||T2|| : 5.2676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.693471 | | 3 7 | 1 1 | 90 | | 0.693471 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.047078 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041390 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066308 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.041390 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.047078 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.066308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196491 Printed all double excitations greater than 0.037302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9780 % Double Excitation Contribution : 86.0220 % ||T1||/||T2|| : 0.4031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | 0.131229 | | 5 1 | 1 3 | 29 | | -0.345716 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.616951 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.616951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.074774 Printed all double excitations greater than 0.185496 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= 1.206130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580987 15.809447 2 0.616970 16.788609 3 1.207587 32.860110 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= 1.207587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580990 15.809533 2 0.616970 16.788602 3 1.207509 32.858002 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.465022733018657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8036 % Double Excitation Contribution : 3.1964 % ||T1||/||T2|| : 5.5032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.694907 | | 3 7 | 1 1 | 90 | | -0.694907 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040416 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041551 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066721 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.041551 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040416 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.066721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196778 Printed all double excitations greater than 0.035757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5270 % Double Excitation Contribution : 3.4730 % ||T1||/||T2|| : 5.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.693491 | | 3 7 | 1 1 | 90 | | 0.693491 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.047000 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041362 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066231 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.041362 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.047000 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.066231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0986 % Double Excitation Contribution : 84.9014 % ||T1||/||T2|| : 0.4217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | 0.132320 | | 5 1 | 1 3 | 29 | | -0.360723 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.612782 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.612782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.077714 Printed all double excitations greater than 0.184284 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= 0.616970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580108 15.785534 2 0.615945 16.760703 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= 0.615945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580106 15.785494 2 0.615943 16.760656 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.056589340233984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8965 % Double Excitation Contribution : 3.1035 % ||T1||/||T2|| : 5.5876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.695241 | | 3 7 | 1 1 | 90 | | -0.695241 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039053 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041020 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.065255 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.041020 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039053 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.065255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6377 % Double Excitation Contribution : 3.3623 % ||T1||/||T2|| : 5.3611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.693888 | | 3 7 | 1 1 | 90 | | 0.693888 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.045492 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040761 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.064646 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.040761 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.045492 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.064646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196609 Printed all double excitations greater than 0.036673 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580067 15.784440 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.092464626251541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9010 % Double Excitation Contribution : 3.0990 % ||T1||/||T2|| : 5.5918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.695257 | | 3 7 | 1 1 | 90 | | -0.695257 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038998 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040990 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.065192 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.040990 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038998 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.065192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035208 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.189824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5384126674 14.6509539572 2 0.5661376945 15.4053903211 3 1.1890644408 32.3560893482 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.134119457547285 @@ 5 2 -197.106394430474666 @@ 5 3 -196.483467684213082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1717 % Double Excitation Contribution (+/-): 0.2489 % / 0.5794 % ||T1||/||T2|| : 10.9419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.699917 | | 3 7 | 1 1 | 90 | | 0.699917 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.019317 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020115 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025887 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020115 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025887 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.019317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0776 % Double Excitation Contribution (+/-): 0.2193 % / 0.7032 % ||T1||/||T2|| : 10.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.702485 | | 3 7 | 1 1 | 90 | | 0.702485 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.024701 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026266 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.024701 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3784 % Double Excitation Contribution (+/-): 0.4272 % / 7.1945 % ||T1||/||T2|| : 3.4815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 71 | | 0.226562 | | 5 1 | 1 3 | 29 | | 0.914734 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.173995 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.173995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192227 Printed all double excitations greater than 0.055215 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= 1.189064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538410 14.650886 2 0.566135 15.405323 3 1.189065 32.356098 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.483467357263720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1717 % Double Excitation Contribution (+/-): 0.2489 % / 0.5794 % ||T1||/||T2|| : 10.9419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.699917 | | 3 7 | 1 1 | 90 | | 0.699917 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.019317 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020115 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025887 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020115 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025887 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.019317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0776 % Double Excitation Contribution (+/-): 0.2193 % / 0.7032 % ||T1||/||T2|| : 10.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.702485 | | 3 7 | 1 1 | 90 | | 0.702485 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.024701 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026266 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.024701 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3784 % Double Excitation Contribution (+/-): 0.4272 % / 7.1945 % ||T1||/||T2|| : 3.4815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 71 | | 0.226562 | | 5 1 | 1 3 | 29 | | 0.914734 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.173995 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.173995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192227 Printed all double excitations greater than 0.055215 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= 0.566135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537320 14.621210 2 0.565127 15.377896 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= 0.565127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537317 14.621150 2 0.565125 15.377836 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.107407044039633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1983 % Double Excitation Contribution (+/-): 0.2405 % / 0.5612 % ||T1||/||T2|| : 11.1233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.700008 | | 3 7 | 1 1 | 90 | | 0.700008 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.018667 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019462 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025200 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019462 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025200 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.018667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.2123 % / 0.6808 % ||T1||/||T2|| : 10.5344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.702590 | | 3 7 | 1 1 | 90 | | 0.702590 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.023983 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.025549 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.023983 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018900 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537283 14.620218 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.135248987785957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1992 % Double Excitation Contribution (+/-): 0.2402 % / 0.5606 % ||T1||/||T2|| : 11.1300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.700012 | | 3 7 | 1 1 | 90 | | 0.700012 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.018648 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019441 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025177 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019441 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025177 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.018648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017897 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.393475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5581588784 15.1882756911 2 0.6830985508 18.5880571192 3 1.1681347587 31.7865637291 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.114373246558159 @@ 6 2 -196.989433574181305 @@ 6 3 -196.504397366245996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7258 % Double Excitation Contribution : 3.2742 % ||T1||/||T2|| : 5.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.967756 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.038742 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.038147 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.082232 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.061322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0377 % Double Excitation Contribution : 3.9623 % ||T1||/||T2|| : 4.9232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.963647 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040511 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.095464 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.074012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195998 Printed all double excitations greater than 0.039811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2333 % Double Excitation Contribution : 99.7667 % ||T1||/||T2|| : 0.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.032421 | | 5 2 | 1 1 | 22 | | 0.034059 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.587282 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.762041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.009660 Printed all double excitations greater than 0.199767 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= 1.168135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557703 15.175859 2 0.682650 18.575851 3 1.184663 32.236328 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= 1.184663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557732 15.176648 2 0.682678 18.576615 3 1.183549 32.205994 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= 1.183549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557729 15.176581 2 0.682675 18.576543 3 1.183620 32.207948 Converged root to diff. -0.000072 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.488911763799194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7679 % Double Excitation Contribution : 3.2321 % ||T1||/||T2|| : 5.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.967911 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.038442 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037914 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.081291 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.060424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1078 % Double Excitation Contribution : 3.8922 % ||T1||/||T2|| : 4.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.963937 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040183 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.094373 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.072929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196069 Printed all double excitations greater than 0.039457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3177 % Double Excitation Contribution : 99.6823 % ||T1||/||T2|| : 0.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.036048 | | 5 2 | 1 1 | 22 | | 0.041310 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.602724 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.748893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.011272 Printed all double excitations greater than 0.199682 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= 0.682675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556974 15.156033 2 0.681919 18.555967 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= 0.681919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556973 15.156001 2 0.681918 18.555932 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.990614155250483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8480 % Double Excitation Contribution : 3.1520 % ||T1||/||T2|| : 5.5431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.968208 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037854 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037452 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.079521 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.058767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2367 % Double Excitation Contribution : 3.7633 % ||T1||/||T2|| : 5.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.964467 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.039541 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.092329 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.070930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038798 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556825 15.151979 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556825 15.151973 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.115707353743403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8645 % Double Excitation Contribution : 3.1355 % ||T1||/||T2|| : 5.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.968285 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037727 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037346 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.079167 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.058438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035415 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.387096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5379672340 14.6388330954 2 0.6741210175 18.3437660114 3 1.1482529773 31.2455529350 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.134564891032994 @@ 6 2 -196.998411107477807 @@ 6 3 -196.524279147706324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0278 % Double Excitation Contribution (+/-): 0.2574 % / 0.7148 % ||T1||/||T2|| : 10.0926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.987447 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019980 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037401 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.024382 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8328 % Double Excitation Contribution (+/-): 0.2921 % / 0.8751 % ||T1||/||T2|| : 9.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.986786 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021904 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.043087 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.030090 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.038188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2522 % Double Excitation Contribution (+/-): 5.7161 % / 94.0317 % ||T1||/||T2|| : 0.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.032709 | | 1 6 | 3 1 | 55 | | 0.010163 | | 2 5 | 1 2 | 46 | | -0.029886 | | 4 7 | 1 1 | 66 | | 0.010163 | | 5 2 | 1 1 | 22 | | 0.015717 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.404462 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.308833 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.233047 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.791377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.010044 Printed all double excitations greater than 0.199748 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= 1.148253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537462 14.625083 2 0.673588 18.329251 3 1.165174 31.706010 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= 1.165174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537493 14.625936 2 0.673620 18.330132 3 1.164069 31.675923 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= 1.164069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537490 14.625840 2 0.673616 18.330018 3 1.164141 31.677896 Converged root to diff. -0.000073 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.508390825444309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.2538 % / 0.7046 % ||T1||/||T2|| : 10.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.987494 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019826 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.036926 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023941 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8561 % Double Excitation Contribution (+/-): 0.2859 % / 0.8581 % ||T1||/||T2|| : 9.2961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.986871 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021697 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.042511 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029547 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.037626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2771 % Double Excitation Contribution (+/-): 6.6153 % / 93.1077 % ||T1||/||T2|| : 0.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.029659 | | 2 5 | 1 2 | 46 | | -0.034152 | | 5 2 | 1 1 | 22 | | 0.020628 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.382686 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.326342 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.250774 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.788422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.010527 Printed all double excitations greater than 0.199723 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= 0.673616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536711 14.604655 2 0.672783 18.307361 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= 0.672783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536709 14.604603 2 0.672781 18.307297 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.999751324805970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0656 % Double Excitation Contribution (+/-): 0.2475 % / 0.6869 % ||T1||/||T2|| : 10.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.987580 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019545 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.036111 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023209 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.030379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8952 % Double Excitation Contribution (+/-): 0.2755 % / 0.8293 % ||T1||/||T2|| : 9.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.987016 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021331 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.041519 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.028619 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.036661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021022 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536540 14.600002 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536540 14.599992 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.135992261068822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0712 % Double Excitation Contribution (+/-): 0.2460 % / 0.6828 % ||T1||/||T2|| : 10.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.987604 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019478 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.035925 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023045 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.030201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019275 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.393475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5581588784 15.1882756911 2 0.6830985508 18.5880571192 3 1.1681347587 31.7865637291 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.114373246558159 @@ 7 2 -196.989433574181305 @@ 7 3 -196.504397366245996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7258 % Double Excitation Contribution : 3.2742 % ||T1||/||T2|| : 5.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.967756 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.038742 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.061322 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.082232 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.038147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0377 % Double Excitation Contribution : 3.9623 % ||T1||/||T2|| : 4.9232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.963647 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040511 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.074012 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.095464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195998 Printed all double excitations greater than 0.039811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2333 % Double Excitation Contribution : 99.7667 % ||T1||/||T2|| : 0.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.032421 | | 5 3 | 1 1 | 25 | | 0.034059 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.587282 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.762041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.009660 Printed all double excitations greater than 0.199767 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= 1.168135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557703 15.175859 2 0.682650 18.575851 3 1.184663 32.236328 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= 1.184663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557732 15.176648 2 0.682678 18.576615 3 1.183549 32.205994 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= 1.183549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557729 15.176581 2 0.682675 18.576543 3 1.183620 32.207948 Converged root to diff. -0.000072 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.488911763799194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7679 % Double Excitation Contribution : 3.2321 % ||T1||/||T2|| : 5.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.967911 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.038442 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.060424 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.081291 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1078 % Double Excitation Contribution : 3.8922 % ||T1||/||T2|| : 4.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.963937 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040183 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.072929 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.094373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196069 Printed all double excitations greater than 0.039457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3177 % Double Excitation Contribution : 99.6823 % ||T1||/||T2|| : 0.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.036048 | | 5 3 | 1 1 | 25 | | 0.041310 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.602724 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.748893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.011272 Printed all double excitations greater than 0.199682 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= 0.682675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556974 15.156033 2 0.681919 18.555967 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= 0.681919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556973 15.156001 2 0.681918 18.555932 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.990614155250512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8480 % Double Excitation Contribution : 3.1520 % ||T1||/||T2|| : 5.5431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.968208 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037854 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.058767 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.079521 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2367 % Double Excitation Contribution : 3.7633 % ||T1||/||T2|| : 5.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.964467 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.039541 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.070930 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.092329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038798 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556825 15.151979 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556825 15.151973 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.115707353743403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8645 % Double Excitation Contribution : 3.1355 % ||T1||/||T2|| : 5.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.968285 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037727 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.058438 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.079167 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035415 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.387096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5379672340 14.6388330954 2 0.6741210175 18.3437660114 3 1.1482529773 31.2455529350 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.134564891033023 @@ 7 2 -196.998411107477807 @@ 7 3 -196.524279147706324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0278 % Double Excitation Contribution (+/-): 0.2574 % / 0.7148 % ||T1||/||T2|| : 10.0926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.987447 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.024382 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031627 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037401 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8328 % Double Excitation Contribution (+/-): 0.2921 % / 0.8751 % ||T1||/||T2|| : 9.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.986786 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.030090 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021904 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.038188 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.043087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2522 % Double Excitation Contribution (+/-): 5.7161 % / 94.0317 % ||T1||/||T2|| : 0.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.032709 | | 1 7 | 3 1 | 58 | | -0.010163 | | 3 5 | 1 2 | 46 | | -0.029886 | | 4 6 | 1 1 | 53 | | 0.010163 | | 5 3 | 1 1 | 25 | | 0.015717 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.233047 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.404462 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.308833 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.791377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.010044 Printed all double excitations greater than 0.199748 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= 1.148253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537462 14.625083 2 0.673588 18.329251 3 1.165174 31.706010 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= 1.165174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537493 14.625936 2 0.673620 18.330132 3 1.164069 31.675923 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= 1.164069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537490 14.625840 2 0.673616 18.330018 3 1.164141 31.677896 Converged root to diff. -0.000073 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.508390825444309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.2538 % / 0.7046 % ||T1||/||T2|| : 10.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.987494 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023941 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031167 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.036926 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8561 % Double Excitation Contribution (+/-): 0.2859 % / 0.8581 % ||T1||/||T2|| : 9.2961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.986871 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029547 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021697 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.037626 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.042511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2771 % Double Excitation Contribution (+/-): 6.6153 % / 93.1077 % ||T1||/||T2|| : 0.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.029659 | | 3 5 | 1 2 | 46 | | -0.034152 | | 5 3 | 1 1 | 25 | | 0.020628 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.250774 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.382686 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.326342 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.788422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.010527 Printed all double excitations greater than 0.199723 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= 0.673616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536711 14.604655 2 0.672783 18.307361 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= 0.672783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536709 14.604603 2 0.672781 18.307297 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.999751324805999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0656 % Double Excitation Contribution (+/-): 0.2475 % / 0.6869 % ||T1||/||T2|| : 10.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.987580 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023209 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.030379 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.036111 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8952 % Double Excitation Contribution (+/-): 0.2755 % / 0.8293 % ||T1||/||T2|| : 9.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.987016 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.028619 | | 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021331 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.036661 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.041519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021022 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536540 14.600002 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536540 14.599992 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.135992261068822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0712 % Double Excitation Contribution (+/-): 0.2460 % / 0.6828 % ||T1||/||T2|| : 10.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.987604 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023045 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.030201 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.035925 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019275 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.418514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5814214787 15.8212832461 2 0.5860229643 15.9464960374 3 1.1580922403 31.5132929027 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.091110646239400 @@ 8 2 -197.086509160686091 @@ 8 3 -196.514439884635976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7605 % Double Excitation Contribution : 3.2395 % ||T1||/||T2|| : 5.4653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694751 | | 3 6 | 1 1 | 30 | | 0.694752 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.049957 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.058476 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.049957 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.058476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196734 Printed all double excitations greater than 0.035997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8945 % Double Excitation Contribution : 3.1055 % ||T1||/||T2|| : 5.5858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.695133 | | 3 6 | 1 1 | 30 | | 0.695132 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047328 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.058464 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.047328 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.058465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0073 % Double Excitation Contribution : 99.9927 % ||T1||/||T2|| : 0.0085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.004999 | | 2 7 | 3 1 | 39 | | -0.003006 | | 3 6 | 2 1 | 31 | | 0.005000 | | 3 6 | 3 1 | 32 | | -0.003008 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.668361 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.668071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 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= 1.158092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580895 15.806961 2 0.585480 15.931727 3 1.177109 32.030760 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= 1.177109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580928 15.807852 2 0.585514 15.932645 3 1.175835 31.996086 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= 1.175835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580925 15.807779 2 0.585511 15.932569 3 1.175921 31.998425 Converged root to diff. -0.000086 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.496611617440209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8094 % Double Excitation Contribution : 3.1906 % ||T1||/||T2|| : 5.5084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694927 | | 3 6 | 1 1 | 30 | | 0.694927 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.049209 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.057720 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.049209 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.057720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9417 % Double Excitation Contribution : 3.0583 % ||T1||/||T2|| : 5.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.695302 | | 3 6 | 1 1 | 30 | | 0.695301 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.046590 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.057697 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.046590 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.057698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0076 % Double Excitation Contribution : 99.9924 % ||T1||/||T2|| : 0.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.005093 | | 2 7 | 3 1 | 39 | | -0.003021 | | 3 6 | 2 1 | 31 | | 0.005094 | | 3 6 | 3 1 | 32 | | -0.003022 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.667721 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.667367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 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= 0.585511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580071 15.784543 2 0.584628 15.908543 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= 0.584628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580070 15.784509 2 0.584627 15.908507 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.087905222122743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9006 % Double Excitation Contribution : 3.0994 % ||T1||/||T2|| : 5.5914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.695255 | | 3 6 | 1 1 | 30 | | 0.695255 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047851 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.056334 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.047851 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.056334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0297 % Double Excitation Contribution : 2.9703 % ||T1||/||T2|| : 5.7155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.695618 | | 3 6 | 1 1 | 30 | | 0.695618 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.045254 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.056293 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.045254 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.056293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034469 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580064 15.784333 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.092468547023117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9006 % Double Excitation Contribution : 3.0994 % ||T1||/||T2|| : 5.5914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.695255 | | 3 6 | 1 1 | 30 | | 0.695255 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047851 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.056334 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.047851 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.056334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035210 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.405178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5666233598 15.4186059453 2 0.5884899084 16.0136250007 3 1.1486328699 31.2558903387 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.105908765206266 @@ 8 2 -197.084042216602967 @@ 8 3 -196.523899255096694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0642 % Double Excitation Contribution (+/-): 0.2224 % / 0.7134 % ||T1||/||T2|| : 10.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702438 | | 3 6 | 1 1 | 30 | | 0.702438 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.024186 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.027439 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.024186 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9915 % Double Excitation Contribution (+/-): 0.2406 % / 0.7679 % ||T1||/||T2|| : 9.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702636 | | 3 6 | 1 1 | 30 | | -0.702636 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025448 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.027559 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025448 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0031 % Double Excitation Contribution (+/-): 0.0567 % / 99.9402 % ||T1||/||T2|| : 0.0055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.002317 | | 2 7 | 2 1 | 38 | | 0.001737 | | 2 7 | 3 1 | 39 | | -0.001527 | | 3 6 | 1 1 | 30 | | 0.002317 | | 3 6 | 2 1 | 31 | | 0.001737 | | 3 6 | 3 1 | 32 | | -0.001527 | | 6 3 | 1 1 | 17 | | -0.002117 | | 7 2 | 1 1 | 10 | | -0.002117 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.694241 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.694241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.001108 Printed all double excitations greater than 0.199997 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= 1.148633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566054 15.403120 2 0.587946 15.998838 3 1.166871 31.752186 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= 1.166871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566089 15.404078 2 0.587980 15.999746 3 1.165679 31.719750 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= 1.165679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566086 15.403974 2 0.587976 15.999642 3 1.165758 31.721881 Converged root to diff. -0.000078 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.506774404433997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0789 % Double Excitation Contribution (+/-): 0.2189 % / 0.7022 % ||T1||/||T2|| : 10.3715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702490 | | 3 6 | 1 1 | 30 | | 0.702490 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023822 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.027074 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023822 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0076 % Double Excitation Contribution (+/-): 0.2367 % / 0.7557 % ||T1||/||T2|| : 9.9882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702693 | | 3 6 | 1 1 | 30 | | -0.702693 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025067 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.027180 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025067 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0034 % Double Excitation Contribution (+/-): 0.0592 % / 99.9374 % ||T1||/||T2|| : 0.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.002460 | | 2 7 | 2 1 | 38 | | 0.001801 | | 2 7 | 3 1 | 39 | | -0.001544 | | 3 6 | 1 1 | 30 | | 0.002460 | | 3 6 | 2 1 | 31 | | 0.001801 | | 3 6 | 3 1 | 32 | | -0.001544 | | 6 3 | 1 1 | 17 | | -0.002217 | | 7 2 | 1 1 | 10 | | -0.002217 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.693690 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.693690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.001158 Printed all double excitations greater than 0.199997 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= 0.587976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565155 15.378656 2 0.587090 15.975531 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= 0.587090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565153 15.378603 2 0.587088 15.975477 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.085444123915693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1061 % Double Excitation Contribution (+/-): 0.2125 % / 0.6814 % ||T1||/||T2|| : 10.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702587 | | 3 6 | 1 1 | 30 | | 0.702587 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023165 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.026409 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023165 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0373 % Double Excitation Contribution (+/-): 0.2296 % / 0.7331 % ||T1||/||T2|| : 10.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702799 | | 3 6 | 1 1 | 30 | | -0.702799 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.024378 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.026496 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.024378 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019623 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.565153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565128 15.377917 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.107404044341621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.2123 % / 0.6808 % ||T1||/||T2|| : 10.5344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702590 | | 3 6 | 1 1 | 30 | | 0.702590 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023146 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.026389 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023146 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018901 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.1454192456 Total MP2 energy: -197.6581873579 Total CC2 energy: -197.6599225080 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8891595 | 24.19526 | 195147.948 | 98.19 | | ^1Ag | 2 | 1.0093086 | 27.46468 | 221517.624 | 97.46 | | ^1Ag | 3 | 1.3195085 | 35.90565 | 289598.634 | 96.88 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8258159 | 22.47159 | 181245.641 | 99.44 | | ^3Ag | 2 | 0.8603668 | 23.41177 | 188828.685 | 99.34 | | ^3Ag | 3 | 1.2292104 | 33.44852 | 269780.496 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5217192 | 14.19670 | 114504.121 | 96.91 | | ^1B3u | 2 | 1.2832382 | 34.91869 | 281638.234 | 97.40 | | ^1B3u | 3 | 1.3041855 | 35.48869 | 286235.632 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5027454 | 13.68040 | 110339.850 | 98.97 | | ^3B3u | 2 | 1.2326539 | 33.54222 | 270536.248 | 99.25 | | ^3B3u | 3 | 1.2954393 | 35.25070 | 284316.065 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5217192 | 14.19670 | 114504.121 | 96.91 | | ^1B2u | 2 | 1.2832382 | 34.91869 | 281638.234 | 97.40 | | ^1B2u | 3 | 1.3041855 | 35.48869 | 286235.632 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5027454 | 13.68040 | 110339.850 | 98.97 | | ^3B2u | 2 | 1.2326539 | 33.54222 | 270536.248 | 99.25 | | ^3B2u | 3 | 1.2954393 | 35.25070 | 284316.065 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8837753 | 24.04875 | 193966.251 | 97.91 | | ^1B1g | 2 | 0.8891594 | 24.19526 | 195147.928 | 97.73 | | ^1B1g | 3 | 1.4774724 | 40.20407 | 324267.708 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8603670 | 23.41178 | 188828.718 | 99.34 | | ^3B1g | 2 | 0.8844763 | 24.06782 | 194120.108 | 99.26 | | ^3B1g | 3 | 1.4642691 | 39.84479 | 321369.919 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5774760 | 15.71392 | 126741.337 | 97.67 | | ^1B1u | 2 | 0.6124994 | 16.66696 | 134428.069 | 97.43 | | ^1B1u | 3 | 1.2252267 | 33.34011 | 268906.175 | 96.29 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5340918 | 14.53338 | 117219.594 | 99.32 | | ^3B1u | 2 | 0.5616204 | 15.28247 | 123261.429 | 99.25 | | ^3B1u | 3 | 1.1853076 | 32.25386 | 260144.943 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5539691 | 15.07427 | 121582.155 | 97.62 | | ^1B2g | 2 | 0.6778728 | 18.44586 | 148775.879 | 97.18 | | ^1B2g | 3 | 1.4189230 | 38.61086 | 311417.607 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5330940 | 14.50623 | 117000.608 | 99.22 | | ^3B2g | 2 | 0.6680890 | 18.17963 | 146628.581 | 99.09 | | ^3B2g | 3 | 1.4002297 | 38.10219 | 307314.885 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5539691 | 15.07427 | 121582.155 | 97.62 | | ^1B3g | 2 | 0.6778728 | 18.44586 | 148775.879 | 97.18 | | ^1B3g | 3 | 1.4189230 | 38.61086 | 311417.607 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5330940 | 14.50623 | 117000.608 | 99.22 | | ^3B3g | 2 | 0.6680890 | 18.17963 | 146628.581 | 99.09 | | ^3B3g | 3 | 1.4002297 | 38.10219 | 307314.885 | 98.83 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5774765 | 15.71394 | 126741.447 | 97.67 | | ^1Au | 2 | 0.5817565 | 15.83040 | 127680.794 | 97.73 | | ^1Au | 3 | 1.7895803 | 48.69696 | 392767.476 | 95.47 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5616191 | 15.28243 | 123261.150 | 99.25 | | ^3Au | 2 | 0.5838246 | 15.88667 | 128134.683 | 99.20 | | ^3Au | 3 | 1.7742100 | 48.27871 | 389394.078 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.7707630268 2 ^1Ag -196.6506139395 3 ^1Ag -196.3404140305 1 ^3Ag -196.8341065950 2 ^3Ag -196.7995557043 3 ^3Ag -196.4307121104 1 ^1B3u -197.1382033390 2 ^1B3u -196.3766842804 3 ^1B3u -196.3557369933 1 ^3B3u -197.1571771540 2 ^3B3u -196.4272686512 3 ^3B3u -196.3644831860 1 ^1B2u -197.1382033390 2 ^1B2u -196.3766842804 3 ^1B2u -196.3557369933 1 ^3B2u -197.1571771540 2 ^3B2u -196.4272686512 3 ^3B2u -196.3644831860 1 ^1B1g -196.7761472337 2 ^1B1g -196.7707631162 3 ^1B1g -196.1824501064 1 ^3B1g -196.7995555558 2 ^3B1g -196.7754462084 3 ^3B1g -196.1956534039 1 ^1B1u -197.0824464806 2 ^1B1u -197.0474231530 3 ^1B1u -196.4346958097 1 ^3B1u -197.1258307357 2 ^3B1u -197.0983021096 3 ^3B1u -196.4746149205 1 ^1B2g -197.1059534422 2 ^1B2g -196.9820497183 3 ^1B2g -196.2409994751 1 ^3B2g -197.1268285079 2 ^3B2g -196.9918335309 3 ^3B2g -196.2596928495 1 ^1B3g -197.1059534422 2 ^1B3g -196.9820497183 3 ^1B3g -196.2409994751 1 ^3B3g -197.1268285079 2 ^3B3g -196.9918335309 3 ^3B3g -196.2596928495 1 ^1Au -197.0824459796 2 ^1Au -197.0781659996 3 ^1Au -195.8703421940 1 ^3Au -197.0983033783 2 ^3Au -197.0760979312 3 ^3Au -195.8857125290 Total SCF energy: -197.1454192456 Total RSTAR energy: -197.6599225080 Total CCSD energy: -197.6630674915 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8878414 | 24.15939 | 194858.660 | 97.90 | | ^1Ag | 2 | 1.0163110 | 27.65523 | 223054.479 | 97.43 | | ^1Ag | 3 | 1.3205208 | 35.93320 | 289820.809 | 94.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8247153 | 22.44164 | 181004.076 | 99.45 | | ^3Ag | 2 | 0.8597666 | 23.39544 | 188696.948 | 99.32 | | ^3Ag | 3 | 1.2285903 | 33.43164 | 269644.409 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5284985 | 14.38118 | 115992.018 | 96.96 | | ^1B3u | 2 | 1.2835155 | 34.92623 | 281699.095 | 96.36 | | ^1B3u | 3 | 1.3036825 | 35.47501 | 286125.237 | 95.77 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5090168 | 13.85105 | 111716.263 | 99.08 | | ^3B3u | 2 | 1.2329450 | 33.55014 | 270600.148 | 99.12 | | ^3B3u | 3 | 1.2946588 | 35.22946 | 284144.771 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5284985 | 14.38118 | 115992.018 | 96.96 | | ^1B2u | 2 | 1.2835155 | 34.92623 | 281699.095 | 96.36 | | ^1B2u | 3 | 1.3036825 | 35.47501 | 286125.237 | 95.77 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5090168 | 13.85105 | 111716.263 | 99.08 | | ^3B2u | 2 | 1.2329450 | 33.55014 | 270600.148 | 99.12 | | ^3B2u | 3 | 1.2946588 | 35.22946 | 284144.771 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8830244 | 24.02832 | 193801.454 | 97.60 | | ^1B1g | 2 | 0.8878411 | 24.15939 | 194858.597 | 97.32 | | ^1B1g | 3 | 1.3686057 | 37.24166 | 300374.228 | 2.35 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8597684 | 23.39549 | 188697.359 | 99.32 | | ^3B1g | 2 | 0.8832770 | 24.03519 | 193856.883 | 99.22 | | ^3B1g | 3 | 1.4312230 | 38.94556 | 314117.129 | 33.91 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5782302 | 15.73445 | 126906.868 | 97.40 | | ^1B1u | 2 | 0.6144642 | 16.72042 | 134859.312 | 97.22 | | ^1B1u | 3 | 1.2330888 | 33.55405 | 270631.701 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5344137 | 14.54214 | 117290.246 | 99.33 | | ^3B1u | 2 | 0.5627416 | 15.31298 | 123507.501 | 99.26 | | ^3B1u | 3 | 1.1898239 | 32.37675 | 261136.156 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5553236 | 15.11113 | 121879.452 | 97.38 | | ^1B2g | 2 | 0.6802694 | 18.51107 | 149301.876 | 96.99 | | ^1B2g | 3 | 1.3934746 | 37.91837 | 305832.321 | 53.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5345817 | 14.54671 | 117327.114 | 99.23 | | ^3B2g | 2 | 0.6703865 | 18.24214 | 147132.829 | 99.12 | | ^3B2g | 3 | 1.3870963 | 37.74481 | 304432.446 | 74.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5553236 | 15.11113 | 121879.452 | 97.38 | | ^1B3g | 2 | 0.6802694 | 18.51107 | 149301.876 | 96.99 | | ^1B3g | 3 | 1.3934746 | 37.91837 | 305832.321 | 53.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5345817 | 14.54671 | 117327.114 | 99.23 | | ^3B3g | 2 | 0.6703865 | 18.24214 | 147132.829 | 99.12 | | ^3B3g | 3 | 1.3870963 | 37.74481 | 304432.446 | 74.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5782307 | 15.73446 | 126906.964 | 97.41 | | ^1Au | 2 | 0.5826398 | 15.85443 | 127874.650 | 97.52 | | ^1Au | 3 | 1.4185136 | 38.59972 | 311327.752 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5627411 | 15.31297 | 123507.404 | 99.26 | | ^3Au | 2 | 0.5849134 | 15.91630 | 128373.658 | 99.20 | | ^3Au | 3 | 1.4051781 | 38.23684 | 308400.951 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.7752261002 2 ^1Ag -196.6467564959 3 ^1Ag -196.3425467114 1 ^3Ag -196.8383522318 2 ^3Ag -196.8033009264 3 ^3Ag -196.4344771529 1 ^1B3u -197.1345689677 2 ^1B3u -196.3795519614 3 ^1B3u -196.3593849733 1 ^3B3u -197.1540507375 2 ^3B3u -196.4301224884 3 ^3B3u -196.3684086420 1 ^1B2u -197.1345689677 2 ^1B2u -196.3795519614 3 ^1B2u -196.3593849733 1 ^3B2u -197.1540507375 2 ^3B2u -196.4301224884 3 ^3B2u -196.3684086420 1 ^1B1g -196.7800430842 2 ^1B1g -196.7752263892 3 ^1B1g -196.2944617953 1 ^3B1g -196.8032990548 2 ^3B1g -196.7797905338 3 ^3B1g -196.2318445306 1 ^1B1u -197.0848372512 2 ^1B1u -197.0486032506 3 ^1B1u -196.4299787207 1 ^3B1u -197.1286538021 2 ^3B1u -197.1003259071 3 ^3B1u -196.4732436066 1 ^1B2g -197.1077438442 2 ^1B2g -196.9827980842 3 ^1B2g -196.2695928921 1 ^3B2g -197.1284858224 2 ^3B2g -196.9926809917 3 ^3B2g -196.2759711931 1 ^1B3g -197.1077438442 2 ^1B3g -196.9827980842 3 ^1B3g -196.2695928921 1 ^3B3g -197.1284858224 2 ^3B3g -196.9926809917 3 ^3B3g -196.2759711931 1 ^1Au -197.0848368114 2 ^1Au -197.0804277100 3 ^1Au -196.2445538668 1 ^3Au -197.1003263455 2 ^3Au -197.0781540634 3 ^3Au -196.2578893551 Total SCF energy: -197.1454192456 Total RSTAR energy: -197.6630674915 Total CC3 energy: -197.6725321250 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8890769 | 24.19301 | 195129.820 | 97.56 | | ^1Ag | 2 | 1.0160606 | 27.64842 | 222999.534 | 96.82 | | ^1Ag | 3 | 1.1888743 | 32.35091 | 260927.736 | 1.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8275259 | 22.51812 | 181620.935 | 99.36 | | ^3Ag | 2 | 0.8617593 | 23.44966 | 189134.294 | 99.20 | | ^3Ag | 3 | 1.2252844 | 33.34169 | 268918.848 | 67.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5307963 | 14.44370 | 116496.318 | 96.18 | | ^1B3u | 2 | 1.1787281 | 32.07482 | 258700.905 | 0.40 | | ^1B3u | 3 | 1.2732366 | 34.64653 | 279443.135 | 68.45 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5119007 | 13.92953 | 112349.218 | 98.83 | | ^3B3u | 2 | 1.1480022 | 31.23873 | 251957.356 | 0.16 | | ^3B3u | 3 | 1.1849442 | 32.24397 | 260065.195 | 12.34 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5307963 | 14.44370 | 116496.318 | 96.18 | | ^1B2u | 2 | 1.1787281 | 32.07482 | 258700.905 | 0.40 | | ^1B2u | 3 | 1.2732366 | 34.64653 | 279443.135 | 68.45 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5119007 | 13.92953 | 112349.218 | 98.83 | | ^3B2u | 2 | 1.1480022 | 31.23873 | 251957.356 | 0.16 | | ^3B2u | 3 | 1.1849442 | 32.24397 | 260065.195 | 12.34 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8846301 | 24.07201 | 194153.873 | 97.15 | | ^1B1g | 2 | 0.8890758 | 24.19298 | 195129.588 | 96.82 | | ^1B1g | 3 | 1.1630158 | 31.64727 | 255252.457 | 0.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8617591 | 23.44966 | 189134.269 | 99.20 | | ^3B1g | 2 | 0.8849735 | 24.08135 | 194229.238 | 99.07 | | ^3B1g | 3 | 1.1169391 | 30.39346 | 245139.787 | 0.08 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5800675 | 15.78444 | 127310.099 | 96.90 | | ^1B1u | 2 | 0.6159428 | 16.76066 | 135183.814 | 96.64 | | ^1B1u | 3 | 1.2075094 | 32.85800 | 265017.676 | 15.10 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5372831 | 14.62022 | 117920.017 | 99.20 | | ^3B1u | 2 | 0.5651251 | 15.37784 | 124030.618 | 99.11 | | ^3B1u | 3 | 1.1890648 | 32.35610 | 260969.549 | 92.38 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5568248 | 15.15197 | 122208.910 | 96.86 | | ^1B2g | 2 | 0.6819180 | 18.55593 | 149663.694 | 96.24 | | ^1B2g | 3 | 1.1836204 | 32.20795 | 259774.640 | 0.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5365399 | 14.59999 | 117756.888 | 99.07 | | ^3B2g | 2 | 0.6727808 | 18.30730 | 147658.317 | 98.90 | | ^3B2g | 3 | 1.1641413 | 31.67790 | 255499.480 | 0.28 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5568248 | 15.15197 | 122208.910 | 96.86 | | ^1B3g | 2 | 0.6819180 | 18.55593 | 149663.694 | 96.24 | | ^1B3g | 3 | 1.1836204 | 32.20795 | 259774.640 | 0.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5365399 | 14.59999 | 117756.888 | 99.07 | | ^3B3g | 2 | 0.6727808 | 18.30730 | 147658.317 | 98.90 | | ^3B3g | 3 | 1.1641413 | 31.67790 | 255499.480 | 0.28 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5800636 | 15.78433 | 127309.239 | 96.90 | | ^1Au | 2 | 0.5846269 | 15.90851 | 128310.773 | 97.03 | | ^1Au | 3 | 1.1759205 | 31.99842 | 258084.718 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5651281 | 15.37792 | 124031.276 | 99.11 | | ^3Au | 2 | 0.5870880 | 15.97548 | 128850.921 | 99.04 | | ^3Au | 3 | 1.1657577 | 31.72188 | 255854.244 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.7834552375 2 ^1Ag -196.6564714758 3 ^1Ag -196.4836578707 1 ^3Ag -196.8450062472 2 ^3Ag -196.8107728653 3 ^3Ag -196.4472476880 1 ^1B3u -197.1417358413 2 ^1B3u -196.4938040599 3 ^1B3u -196.3992955042 1 ^3B3u -197.1606314168 2 ^3B3u -196.5245299321 3 ^3B3u -196.4875878980 1 ^1B2u -197.1417358413 2 ^1B2u -196.4938040599 3 ^1B2u -196.3992955042 1 ^3B2u -197.1606314168 2 ^3B2u -196.5245299321 3 ^3B2u -196.4875878980 1 ^1B1g -196.7879019808 2 ^1B1g -196.7834562963 3 ^1B1g -196.5095163449 1 ^3B1g -196.8107729815 2 ^3B1g -196.7875585925 3 ^3B1g -196.5555930593 1 ^1B1u -197.0924646263 2 ^1B1u -197.0565893402 3 ^1B1u -196.4650227330 1 ^3B1u -197.1352489878 2 ^3B1u -197.1074070440 3 ^3B1u -196.4834673573 1 ^1B2g -197.1157073537 2 ^1B2g -196.9906141553 3 ^1B2g -196.4889117638 1 ^3B2g -197.1359922611 2 ^3B2g -196.9997513248 3 ^3B2g -196.5083908254 1 ^1B3g -197.1157073537 2 ^1B3g -196.9906141553 3 ^1B3g -196.4889117638 1 ^3B3g -197.1359922611 2 ^3B3g -196.9997513248 3 ^3B3g -196.5083908254 1 ^1Au -197.0924685470 2 ^1Au -197.0879052221 3 ^1Au -196.4966116174 1 ^3Au -197.1074040443 2 ^3Au -197.0854441239 3 ^3Au -196.5067744044 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 31854.454 6309.279 Date and time (Linux) : Wed Oct 9 11:51:07 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 50 minutes 55 seconds Total wall time used in DALTON: 1 hour 45 minutes 9 seconds Date and time (Linux) : Wed Oct 9 11:51:07 2019 Host name : nazare079.cluster