************************************************************************ *************** 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 10:01:57 2019 Host name : nazare024.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.25000000 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.625296 0.000000 1.000000 0.000000 IC 16.625296 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30398.20 MHz ( 1.013975 cm-1) @ Nuclear repulsion energy : 32.400000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 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: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.04 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 -26.386807 -1.835363 -0.786434 Huckel EHT eigenvalues for symmetry : 2 -0.812563 Huckel EHT eigenvalues for symmetry : 3 -0.812563 Huckel EHT eigenvalues for symmetry : 5 -26.387235 -1.433636 -0.540925 Huckel EHT eigenvalues for symmetry : 6 -0.647437 Huckel EHT eigenvalues for symmetry : 7 -0.647437 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:01:57 2019 Host name : nazare024.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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.567053392 2.01D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003412 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.683287854 3.67D-01 -1.16D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997868 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.689143204 9.53D-02 -5.86D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000575 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.689708108 2.98D-02 -5.65D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999603 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.689758289 4.27D-03 -5.02D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999822 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.689759308 3.18D-04 -1.02D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999798 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.689759314 2.78D-05 -6.32D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999799 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.689759314 2.42D-06 -5.14D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999799 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.689759314 3.74D-07 -3.69D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.689759314085 3.74D-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 -26.42319023 -1.82034053 -0.77987944 1.48680656 1.72277510 3.46604382 3.85137380 7.48237774 2 B3u -0.82833222 1.32390937 3.56294328 3 B2u -0.82833222 1.32390937 3.56294328 4 B1g 3.85137380 5 B1u -26.42287823 -1.47417127 0.17546701 1.32437464 2.19347441 3.94433967 5.21345098 8.06725789 6 B2g -0.64405955 1.49512726 4.29525791 7 B3g -0.64405955 1.49512726 4.29525791 8 Au 3.94433967 E(LUMO) : 0.17546701 au (symmetry 5) - E(HOMO) : -0.64405955 au (symmetry 7) ------------------------------------------ gap : 0.81952657 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.689759314085 @ Nuclear repulsion: 32.400000000000 @ Electronic energy: -231.089759314085 @ Final gradient norm: 0.000000374093 Date and time (Linux) : Wed Oct 9 10:01:57 2019 Host name : nazare024.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 0.7074 -0.0027 0.0039 -0.2982 0.2312 -0.0679 -0.0000 2 F :s 0.0023 0.6533 0.1981 -1.3271 1.0045 -0.4331 -0.0000 3 F :s -0.0004 -0.0371 0.0694 1.7527 -1.1069 0.2480 0.0000 4 F :pz -0.0012 -0.1265 0.6534 -0.5568 -0.8267 0.2733 0.0000 5 F :pz 0.0009 0.0215 -0.0170 0.7188 0.9446 -0.2226 -0.0000 6 F :dxx -0.0004 -0.0025 0.0037 -0.0786 0.0306 -0.1539 0.3525 7 F :dyy -0.0004 -0.0025 0.0037 -0.0786 0.0306 -0.1539 -0.3525 8 F :dzz -0.0006 0.0113 -0.0224 -0.0732 0.1410 0.4084 0.0000 Orbital 8 1 F :s 0.3755 2 F :s 2.8021 3 F :s -0.8613 4 F :pz 0.0487 5 F :pz -0.0509 6 F :dxx -0.5924 7 F :dyy -0.5924 8 F :dzz -0.5122 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6779 -0.9545 -0.0214 2 F :px -0.0148 1.0743 0.0791 3 F :dxz -0.0147 -0.0077 0.6905 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6779 -0.9545 -0.0214 2 F :py -0.0148 1.0743 0.0791 3 F :dyz -0.0147 -0.0077 0.6905 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7050 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0020 -0.0008 -0.0532 0.5265 -0.0000 -0.2239 2 F :s 0.0023 0.7311 -0.2612 -0.3643 2.0449 -0.0000 -0.7357 3 F :s -0.0016 0.0291 -0.2463 -0.0862 -3.5305 0.0000 1.6199 4 F :pz -0.0009 0.1039 0.7274 -0.8820 -0.2127 0.0000 0.0200 5 F :pz 0.0014 -0.0262 0.3011 1.5461 1.2424 -0.0000 -0.8050 6 F :dxx -0.0003 0.0003 -0.0015 -0.0138 0.0824 0.3546 -0.2774 7 F :dyy -0.0003 0.0003 -0.0015 -0.0138 0.0824 -0.3546 -0.2774 8 F :dzz -0.0006 -0.0038 0.0089 -0.0277 0.1388 -0.0000 0.4405 Orbital 8 1 F :s 0.3042 2 F :s 2.6132 3 F :s -0.0805 4 F :pz 0.0493 5 F :pz -0.4149 6 F :dxx -0.6133 7 F :dyy -0.6133 8 F :dzz -0.5846 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7492 -0.9155 0.0895 2 F :px 0.0123 1.3525 -0.2052 3 F :dxz -0.0000 0.0300 0.7327 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7492 -0.9155 0.0895 2 F :py 0.0123 1.3525 -0.2052 3 F :dyz -0.0000 0.0300 0.7327 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7092 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 10:01:57 2019 Host name : nazare024.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4232 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4229 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -199.0787154253408460 Iter. 1: Coupled cluster CC2 energy : -199.0787310868700217 Iter. 2: Coupled cluster CC2 energy : -199.0823428398840633 Iter. 3: Coupled cluster CC2 energy : -199.0828036011772895 Iter. 4: Coupled cluster CC2 energy : -199.0827977249967660 Iter. 5: Coupled cluster CC2 energy : -199.0827977602271517 Iter. 6: Coupled cluster CC2 energy : -199.0827985645183560 Iter. 7: Coupled cluster CC2 energy : -199.0827986139655081 Iter. 8: Coupled cluster CC2 energy : -199.0827985837056247 Iter. 9: Coupled cluster CC2 energy : -199.0827985838171514 CC2 energy converged to within 0.10D-07 is -199.082798583817 Final 2-norm of the CC vector function: 1.51225577D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6897593141 Total MP2 energy: -199.0787154253 Total CC2 energy: -199.0827985838 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.619 Start vector guessed from diagonal ... selected element no.415 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0584236144 28.8011716277 2 1.5543978596 42.2973173718 3 1.5734807964 42.8165904983 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.024374969440970 @@ 1 2 -197.528400724251156 @@ 1 3 -197.509317787399851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2552 % Double Excitation Contribution : 6.7448 % ||T1||/||T2|| : 3.7184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.959574 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.118806 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.152823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193137 Printed all double excitations greater than 0.051942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0183 % Double Excitation Contribution : 1.9817 % ||T1||/||T2|| : 7.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.574595 | | 3 3 | 1 1 | 13 | | 0.574595 | | 6 6 | 1 1 | 21 | | -0.399909 | | 7 7 | 1 1 | 23 | | 0.399909 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.065632 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.065632 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.043037 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.043037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1937 % Double Excitation Contribution : 9.8063 % ||T1||/||T2|| : 3.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.498002 | | 3 3 | 1 1 | 13 | | 0.498002 | | 6 6 | 1 1 | 21 | | -0.447560 | | 7 7 | 1 1 | 23 | | -0.447560 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.089754 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.089754 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.095865 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.095865 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.130368 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.130368 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.083345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.189941 Printed all double excitations greater than 0.062630 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9576665731 26.0594330645 2 1.3937259841 37.9252132374 3 1.4777259696 40.2109691165 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.125132010759359 @@ 1 2 -197.689072599694725 @@ 1 3 -197.605072614191869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0021 % Double Excitation Contribution (+/-): 0.2154 % / 0.7825 % ||T1||/||T2|| : 9.9603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.985413 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7988 % Double Excitation Contribution (+/-): 0.0693 % / 0.1319 % ||T1||/||T2|| : 22.2727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.513602 | | 3 3 | 1 1 | 13 | | -0.513602 | | 6 6 | 1 1 | 21 | | -0.463399 | | 7 7 | 1 1 | 23 | | -0.463399 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.012652 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.012652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199799 Printed all double excitations greater than 0.008971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7387 % Double Excitation Contribution (+/-): 0.0655 % / 0.1958 % ||T1||/||T2|| : 19.5356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.535381 | | 3 3 | 1 1 | 13 | | -0.535381 | | 6 6 | 1 1 | 21 | | 0.460352 | | 7 7 | 1 1 | 23 | | -0.460352 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.011904 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011904 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.014391 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.014391 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.010741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010224 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.791 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2301986039 6.2640226541 2 1.3763836175 37.4533034350 3 1.6438424655 44.7312289087 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.852599979962719 @@ 2 2 -197.706414966357642 @@ 2 3 -197.438956118343043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5857 % Double Excitation Contribution : 3.4143 % ||T1||/||T2|| : 5.3187 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 | 13 | | 0.977963 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.044441 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.042591 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.123283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196556 Printed all double excitations greater than 0.036956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9022 % Double Excitation Contribution : 5.0978 % ||T1||/||T2|| : 4.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.965690 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.047544 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.102496 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.093069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194835 Printed all double excitations greater than 0.045157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3353 % Double Excitation Contribution : 2.6647 % ||T1||/||T2|| : 6.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.985184 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.032798 | | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.095205 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.062304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032648 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1757432841 4.7822180269 2 1.3470075207 36.6539391803 3 1.6200391949 44.0835089676 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.907055299682781 @@ 2 2 -197.735791063088271 @@ 2 3 -197.462759388917448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0463 % Double Excitation Contribution (+/-): 0.2260 % / 0.7276 % ||T1||/||T2|| : 10.1912 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 | 13 | | 0.989271 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.021030 | | 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.019689 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.026716 | | 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.020946 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.052318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3752 % Double Excitation Contribution (+/-): 0.5374 % / 1.0873 % ||T1||/||T2|| : 7.7812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.968088 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.048318 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.047051 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.041226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1034 % Double Excitation Contribution (+/-): 0.2444 % / 0.6522 % ||T1||/||T2|| : 10.5136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.969577 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | 0.022710 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.019706 | | 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | -0.040067 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | 0.027633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018938 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.816 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 0.2301986039 6.2640226541 2 1.3763836175 37.4533034350 3 1.6438424655 44.7312289087 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.852599979962719 @@ 3 2 -197.706414966357642 @@ 3 3 -197.438956118343015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5857 % Double Excitation Contribution : 3.4143 % ||T1||/||T2|| : 5.3187 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 | 14 | | 0.977963 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.042591 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.123283 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.044441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196556 Printed all double excitations greater than 0.036956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9022 % Double Excitation Contribution : 5.0978 % ||T1||/||T2|| : 4.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.965690 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.047544 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.102496 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.093069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194835 Printed all double excitations greater than 0.045157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3353 % Double Excitation Contribution : 2.6647 % ||T1||/||T2|| : 6.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.985184 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.095205 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.032798 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.062304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032648 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.*** 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 0.1757432841 4.7822180269 2 1.3470075207 36.6539391803 3 1.6200391949 44.0835089676 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.907055299682781 @@ 3 2 -197.735791063088271 @@ 3 3 -197.462759388917419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0463 % Double Excitation Contribution (+/-): 0.2260 % / 0.7276 % ||T1||/||T2|| : 10.1912 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 | 14 | | 0.989271 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.021030 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.019689 | | 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020946 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.052318 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.026716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3752 % Double Excitation Contribution (+/-): 0.5374 % / 1.0873 % ||T1||/||T2|| : 7.7812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.968088 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.048318 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.047051 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.041226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1034 % Double Excitation Contribution (+/-): 0.2444 % / 0.6522 % ||T1||/||T2|| : 10.5136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.969577 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | 0.022710 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.019706 | | 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | -0.040067 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | 0.027633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018938 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.271 Start vector guessed from diagonal ... selected element no.736 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5389417313 41.8767347273 2 1.5543980444 42.2973224012 3 1.5767188325 42.9047019430 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.543856852512192 @@ 4 2 -197.528400539422762 @@ 4 3 -197.506079751287530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9864 % Double Excitation Contribution : 1.0136 % ||T1||/||T2|| : 9.8821 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 | 5 | | -0.562547 | | 3 2 | 1 1 | 3 | | 0.562559 | | 6 7 | 1 1 | 10 | | -0.422452 | | 7 6 | 1 1 | 8 | | 0.422447 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.038273 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.038270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0255 % Double Excitation Contribution : 2.9745 % ||T1||/||T2|| : 5.7113 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 | 5 | | -0.571667 | | 3 2 | 1 1 | 3 | | -0.571665 | | 6 7 | 1 1 | 10 | | -0.397891 | | 7 6 | 1 1 | 8 | | -0.397899 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.130603 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.042813 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.042816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2607 % Double Excitation Contribution : 13.7393 % ||T1||/||T2|| : 2.5057 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 | 5 | | -0.375844 | | 3 2 | 1 1 | 3 | | -0.375768 | | 6 7 | 1 1 | 10 | | 0.538596 | | 7 6 | 1 1 | 8 | | 0.538483 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.243865 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.098407 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.098431 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.118029 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.185753 Printed all double excitations greater than 0.074133 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4777259933 40.2109697614 2 1.5381488063 41.8551581390 3 1.5787438672 42.9598059389 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.605072590493933 @@ 4 2 -197.544649777564757 @@ 4 3 -197.504054716640098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.2110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7387 % Double Excitation Contribution (+/-): 0.0656 % / 0.1958 % ||T1||/||T2|| : 19.5356 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 | 5 | | -0.535381 | | 3 2 | 1 1 | 3 | | -0.535379 | | 6 7 | 1 1 | 10 | | -0.460352 | | 7 6 | 1 1 | 8 | | -0.460353 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.011904 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.011905 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.014391 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.014391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2825 % Double Excitation Contribution (+/-): 0.0808 % / 0.6367 % ||T1||/||T2|| : 11.7634 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 | 5 | | 0.553790 | | 3 2 | 1 1 | 3 | | -0.553770 | | 6 7 | 1 1 | 10 | | 0.435585 | | 7 6 | 1 1 | 8 | | -0.435589 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.059905 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.017760 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.017765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2286 % Double Excitation Contribution (+/-): 1.5756 % / 2.1959 % ||T1||/||T2|| : 5.0513 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 | 5 | | -0.445076 | | 3 2 | 1 1 | 3 | | -0.445269 | | 6 7 | 1 1 | 10 | | 0.531761 | | 7 6 | 1 1 | 8 | | 0.531997 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.060025 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.059999 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.048751 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.051916 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.048728 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.051893 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.064107 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.064078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.196192 Printed all double excitations greater than 0.038840 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.714 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6591687130 17.9368931095 2 1.3446463073 36.5896872936 3 1.3919693023 37.8774114925 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.423629870783856 @@ 5 2 -197.738152276549130 @@ 5 3 -197.690829281547821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2125 % Double Excitation Contribution : 2.7875 % ||T1||/||T2|| : 5.9054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.956491 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.037597 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.100677 | | 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.034806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4696 % Double Excitation Contribution : 9.5304 % ||T1||/||T2|| : 3.0810 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 | 22 | | -0.250118 | | 3 7 | 1 1 | 24 | | -0.250118 | | 5 1 | 1 1 | 1 | | 0.876326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.200596 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.114703 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.114703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.190231 Printed all double excitations greater than 0.061743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3724 % Double Excitation Contribution : 3.6276 % ||T1||/||T2|| : 5.1542 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 | 22 | | 0.692424 | | 3 7 | 1 1 | 24 | | -0.692424 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.078940 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.078940 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.055127 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.055127 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.046623 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.046623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038093 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3533106921 9.6140729873 2 1.2358529601 33.6292697231 3 1.2998938879 35.3719120166 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.729487891749301 @@ 5 2 -197.846945623761258 @@ 5 3 -197.782904695890579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5959 % Double Excitation Contribution (+/-): 0.1074 % / 0.2967 % ||T1||/||T2|| : 15.6989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.990261 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.013129 | | 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | -0.012966 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.012714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0818 % Double Excitation Contribution (+/-): 0.2084 % / 0.7098 % ||T1||/||T2|| : 10.3878 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 | 22 | | -0.325716 | | 3 7 | 1 1 | 24 | | -0.325716 | | 5 1 | 1 1 | 1 | | -0.850256 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.038259 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.020809 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.020809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0473 % Double Excitation Contribution (+/-): 0.3391 % / 0.6137 % ||T1||/||T2|| : 10.1961 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 | 22 | | 0.591757 | | 3 7 | 1 1 | 24 | | 0.591757 | | 5 1 | 1 1 | 1 | | -0.480997 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.029218 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.029218 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.021653 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.019570 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.019570 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.023511 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.023511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019522 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.146 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3972829938 10.8106201840 2 1.5246478492 41.4877784106 3 1.5710725899 42.7510598668 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.685515590029325 @@ 6 2 -197.558150734577282 @@ 6 3 -197.511725993868254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2597 % Double Excitation Contribution : 4.7403 % ||T1||/||T2|| : 4.4828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.971579 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.044581 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.158307 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056822 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3364 % Double Excitation Contribution : 3.6636 % ||T1||/||T2|| : 5.1279 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 | 14 | | 0.641366 | | 5 2 | 2 1 | 6 | | 0.720946 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.131172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0725 % Double Excitation Contribution : 9.9275 % ||T1||/||T2|| : 3.0122 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 | 14 | | 0.707813 | | 5 2 | 2 1 | 6 | | -0.629528 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.193677 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.153357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.189813 Printed all double excitations greater than 0.063016 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3558771687 9.6839103694 2 1.4697546750 39.9940591554 3 1.5672770847 42.6477789148 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.726921415104925 @@ 6 2 -197.613043908831344 @@ 6 3 -197.515521499131893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8553 % Double Excitation Contribution (+/-): 0.2277 % / 0.9170 % ||T1||/||T2|| : 9.2928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.988546 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064379 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028215 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024161 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2516 % Double Excitation Contribution (+/-): 0.1548 % / 0.5936 % ||T1||/||T2|| : 11.5163 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 | 14 | | 0.748470 | | 5 2 | 2 1 | 6 | | 0.635614 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.040861 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.019244 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.018596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9643 % Double Excitation Contribution (+/-): 1.5012 % / 2.5345 % ||T1||/||T2|| : 4.8764 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 | 14 | | 0.631012 | | 5 2 | 2 1 | 6 | | -0.732475 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.084049 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.093918 | | 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.076687 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.059909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195923 Printed all double excitations greater than 0.040178 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.147 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3972829938 10.8106201840 2 1.5246478492 41.4877784106 3 1.5710725899 42.7510598668 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.685515590029354 @@ 7 2 -197.558150734577282 @@ 7 3 -197.511725993868282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2597 % Double Excitation Contribution : 4.7403 % ||T1||/||T2|| : 4.4828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.971579 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.044581 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.158307 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056822 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3364 % Double Excitation Contribution : 3.6636 % ||T1||/||T2|| : 5.1279 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 | 15 | | 0.641366 | | 5 3 | 2 1 | 7 | | 0.720946 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.131172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0725 % Double Excitation Contribution : 9.9275 % ||T1||/||T2|| : 3.0122 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 | 15 | | 0.707813 | | 5 3 | 2 1 | 7 | | -0.629528 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.153357 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.193677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.189813 Printed all double excitations greater than 0.063016 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3558771687 9.6839103694 2 1.4697546750 39.9940591554 3 1.5672770847 42.6477789148 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.726921415104954 @@ 7 2 -197.613043908831344 @@ 7 3 -197.515521499131893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8553 % Double Excitation Contribution (+/-): 0.2277 % / 0.9170 % ||T1||/||T2|| : 9.2928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.988546 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064379 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028215 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022394 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2516 % Double Excitation Contribution (+/-): 0.1548 % / 0.5936 % ||T1||/||T2|| : 11.5163 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 | 15 | | 0.748470 | | 5 3 | 2 1 | 7 | | 0.635614 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.040861 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.019244 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.018596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9643 % Double Excitation Contribution (+/-): 1.5012 % / 2.5345 % ||T1||/||T2|| : 4.8764 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 | 15 | | 0.631012 | | 5 3 | 2 1 | 7 | | -0.732475 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.076687 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.084049 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.093918 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.059909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195923 Printed all double excitations greater than 0.040178 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.376 Start vector guessed from diagonal ... selected element no.755 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3845055525 37.6743125290 2 1.3919707742 37.8774515468 3 1.7350004777 47.2117646022 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.698293031351852 @@ 8 2 -197.690827809578593 @@ 8 3 -197.347798106152396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6023 % Double Excitation Contribution : 3.3977 % ||T1||/||T2|| : 5.3322 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 | 10 | | 0.692168 | | 3 6 | 1 1 | 8 | | -0.692102 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.053178 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.077338 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.077347 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.053173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3726 % Double Excitation Contribution : 3.6274 % ||T1||/||T2|| : 5.1544 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 | 10 | | 0.692414 | | 3 6 | 1 1 | 8 | | 0.692435 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.055125 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.078931 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.078931 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.055127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0280 % Double Excitation Contribution : 7.9720 % ||T1||/||T2|| : 3.3976 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 | 5 | | 0.678381 | | 7 2 | 1 1 | 3 | | -0.677912 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.105090 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.076597 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.076657 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.105010 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.109048 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.109123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.191862 Printed all double excitations greater than 0.056469 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3450485379 36.6006325462 2 1.3849161302 37.6854849184 3 1.7115381159 46.5733212625 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.737750045904733 @@ 8 2 -197.697882453582167 @@ 8 3 -197.371260467890238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8386 % Double Excitation Contribution (+/-): 0.4565 % / 0.7050 % ||T1||/||T2|| : 9.2250 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 | 10 | | 0.693353 | | 3 6 | 1 1 | 8 | | 0.693337 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.021974 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.022925 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.035616 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.035616 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.021974 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.022924 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033099 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5454 % Double Excitation Contribution (+/-): 0.5695 % / 0.8851 % ||T1||/||T2|| : 8.2308 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 | 10 | | 0.699054 | | 3 6 | 1 1 | 8 | | -0.699068 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.025600 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.026861 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.039070 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.039070 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.025598 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.026860 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.036389 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.036390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8313 % Double Excitation Contribution (+/-): 1.1255 % / 2.0432 % ||T1||/||T2|| : 5.5280 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 | 5 | | 0.692110 | | 7 2 | 1 1 | 3 | | 0.692046 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.050976 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.055716 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.042582 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.042583 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.050971 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.055710 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.040883 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.046914 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.040884 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.046918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035602 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0827985838171514 Iter. 1: Coupled cluster CCSD energy : -199.0785003444107986 Iter. 2: Coupled cluster CCSD energy : -199.0855060617295464 Iter. 3: Coupled cluster CCSD energy : -199.0863453464997406 Iter. 4: Coupled cluster CCSD energy : -199.0865004346576939 Iter. 5: Coupled cluster CCSD energy : -199.0865090285831229 Iter. 6: Coupled cluster CCSD energy : -199.0864827011893397 Iter. 7: Coupled cluster CCSD energy : -199.0864847591900855 Iter. 8: Coupled cluster CCSD energy : -199.0864838265392791 Iter. 9: Coupled cluster CCSD energy : -199.0864838124632286 Iter. 10: Coupled cluster CCSD energy : -199.0864837636350728 Iter. 11: Coupled cluster CCSD energy : -199.0864837696330483 CCSD energy converged to within 0.10D-07 is -199.086483769633 Final 2-norm of the CC vector function: 4.94558344D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6897593141 Total RSTAR energy: -199.0827985838 Total CCSD energy: -199.0864837696 +--------------------------------------------+ ! 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: 1541 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 0.5770961779 15.7035858233 2 0.5858208985 15.9409975471 3 0.9766589649 26.5762423371 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.509387591719843 @@ 1 2 -198.500662871140577 @@ 1 3 -198.109824804692437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1152 % Double Excitation Contribution : 99.8848 % ||T1||/||T2|| : 0.0340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.007948 | | 3 3 | 1 1 | 13 | | 0.007948 | | 6 6 | 1 1 | 21 | | 0.020862 | | 6 6 | 2 1 | 22 | | 0.008166 | | 7 7 | 1 1 | 23 | | -0.020862 | | 7 7 | 2 1 | 24 | | -0.008166 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.627800 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.627800 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.299097 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.299097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006788 Printed all double excitations greater than 0.199885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7739 % Double Excitation Contribution : 99.2261 % ||T1||/||T2|| : 0.0883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.080303 | | 6 6 | 1 1 | 21 | | 0.021025 | | 7 7 | 1 1 | 23 | | 0.021025 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.617999 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.617999 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.311673 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.311673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.017595 Printed all double excitations greater than 0.199225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5824 % Double Excitation Contribution : 27.4176 % ||T1||/||T2|| : 1.6271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.845448 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.111468 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.426698 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.151386 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.151386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.170391 Printed all double excitations greater than 0.104724 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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 0.9481078003 25.7993256274 2 1.3840712566 37.6624947377 3 1.4683808879 39.9566765065 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.138375969295652 @@ 1 2 -197.702412513017407 @@ 1 3 -197.618102881758091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6451 % Double Excitation Contribution (+/-): 0.1589 % / 1.1961 % ||T1||/||T2|| : 8.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.983390 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.059241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5711 % Double Excitation Contribution (+/-): 0.0815 % / 0.3473 % ||T1||/||T2|| : 15.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.513096 | | 3 3 | 1 1 | 13 | | -0.513096 | | 6 6 | 1 1 | 21 | | -0.463161 | | 7 7 | 1 1 | 23 | | -0.463161 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019391 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019391 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.017728 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.017728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199571 Printed all double excitations greater than 0.013097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4955 % Double Excitation Contribution (+/-): 0.0581 % / 0.4463 % ||T1||/||T2|| : 14.0437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.530296 | | 3 3 | 1 1 | 13 | | -0.530296 | | 6 6 | 1 1 | 21 | | 0.464898 | | 7 7 | 1 1 | 23 | | -0.464898 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.021452 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.021452 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.018782 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014205 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.2262833991 6.1574845134 2 1.0751982213 29.2576319023 3 1.3739735556 37.3877223148 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.860200370529014 @@ 2 2 -198.011285548308251 @@ 2 3 -197.712510214068033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7083 % Double Excitation Contribution : 5.2917 % ||T1||/||T2|| : 4.2305 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 | 13 | | 0.968319 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.048594 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.180378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.194636 Printed all double excitations greater than 0.046007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0852 % Double Excitation Contribution : 95.9148 % ||T1||/||T2|| : 0.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.069283 | | 5 6 | 1 1 | 13 | | 0.165683 | | 5 6 | 2 1 | 14 | | -0.075780 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.269116 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.923345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.040424 Printed all double excitations greater than 0.195872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0836 % Double Excitation Contribution : 8.9164 % ||T1||/||T2|| : 3.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.941954 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.109298 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.067211 | | 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.060611 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.096815 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.061395 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.094419 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.108964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059721 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.1728910845 4.7046057281 2 1.0261072574 27.9217988211 3 1.3408183847 36.4855242219 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.913592685085547 @@ 2 2 -198.060376512255829 @@ 2 3 -197.745665384932636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7998 % Double Excitation Contribution (+/-): 0.1520 % / 1.0482 % ||T1||/||T2|| : 9.0728 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 | 13 | | 0.987737 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029824 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5538 % Double Excitation Contribution (+/-): 1.6681 % / 88.7781 % ||T1||/||T2|| : 0.3250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.143218 | | 5 6 | 1 1 | 13 | | 0.224386 | | 5 6 | 2 1 | 14 | | -0.121175 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.215814 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.898675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.061819 Printed all double excitations greater than 0.190206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6240 % Double Excitation Contribution (+/-): 0.3651 % / 3.0109 % ||T1||/||T2|| : 5.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.952153 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.037810 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.037499 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.107744 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.041358 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.046689 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.047005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036748 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.2262833991 6.1574845134 2 1.0751982213 29.2576319023 3 1.3739735556 37.3877223148 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.860200370529014 @@ 3 2 -198.011285548308251 @@ 3 3 -197.712510214068033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7083 % Double Excitation Contribution : 5.2917 % ||T1||/||T2|| : 4.2305 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 | 14 | | 0.968319 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.048594 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.180378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.194636 Printed all double excitations greater than 0.046007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0852 % Double Excitation Contribution : 95.9148 % ||T1||/||T2|| : 0.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.069283 | | 5 7 | 1 1 | 14 | | 0.165683 | | 5 7 | 2 1 | 15 | | -0.075780 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.269116 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.923345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.040424 Printed all double excitations greater than 0.195872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0836 % Double Excitation Contribution : 8.9164 % ||T1||/||T2|| : 3.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.941954 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.096815 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.067211 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.109298 | | 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.060611 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.094419 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.061395 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.108964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059721 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.1728910845 4.7046057281 2 1.0261072574 27.9217988211 3 1.3408183847 36.4855242219 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.913592685085547 @@ 3 2 -198.060376512255829 @@ 3 3 -197.745665384932664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7998 % Double Excitation Contribution (+/-): 0.1520 % / 1.0482 % ||T1||/||T2|| : 9.0728 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 | 14 | | 0.987737 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071146 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5538 % Double Excitation Contribution (+/-): 1.6681 % / 88.7781 % ||T1||/||T2|| : 0.3250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.143218 | | 5 7 | 1 1 | 14 | | 0.224386 | | 5 7 | 2 1 | 15 | | -0.121175 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.215814 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.898675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.061819 Printed all double excitations greater than 0.190206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6240 % Double Excitation Contribution (+/-): 0.3651 % / 3.0109 % ||T1||/||T2|| : 5.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.952153 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.037499 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.107744 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.037810 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.041358 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.046689 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.047005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036748 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 0.5770956456 15.7035713388 2 1.1504465218 31.3052423189 3 1.5308172676 41.6556568250 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.509388124017136 @@ 4 2 -197.936037247790836 @@ 4 3 -197.555666501992079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0585 % Double Excitation Contribution : 99.9415 % ||T1||/||T2|| : 0.0242 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 | 5 | | -0.005662 | | 3 2 | 1 1 | 3 | | -0.005662 | | 6 7 | 1 1 | 10 | | 0.014865 | | 6 7 | 2 1 | 11 | | 0.005821 | | 7 6 | 1 1 | 8 | | 0.014865 | | 7 6 | 2 1 | 9 | | 0.005821 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.894811 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.426303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.004837 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4056 % Double Excitation Contribution : 99.5944 % ||T1||/||T2|| : 0.0638 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 | 5 | | 0.037720 | | 3 2 | 1 1 | 3 | | 0.037720 | | 6 7 | 1 1 | 10 | | 0.023144 | | 7 6 | 1 1 | 8 | | 0.023144 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.411218 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.883506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.012738 Printed all double excitations greater than 0.199594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4406 % Double Excitation Contribution : 1.5594 % ||T1||/||T2|| : 7.9452 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 | 5 | | -0.538229 | | 3 2 | 1 1 | 3 | | 0.538229 | | 6 7 | 1 1 | 10 | | -0.450009 | | 7 6 | 1 1 | 8 | | 0.450009 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.041356 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.041356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024975 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 0.5605177071 15.2524626848 2 1.0734997146 29.2114131823 3 1.4683831407 39.9567378091 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.525966062516346 @@ 4 2 -198.012984055069268 @@ 4 3 -197.618100628929113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2330 % Double Excitation Contribution (+/-): 0.0553 % / 99.7117 % ||T1||/||T2|| : 0.0483 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 | 10 | | -0.030499 | | 6 7 | 2 1 | 11 | | -0.011996 | | 7 6 | 1 1 | 8 | | 0.030499 | | 7 6 | 2 1 | 9 | | 0.011996 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.915473 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.375377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.009654 Printed all double excitations greater than 0.199767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2683 % Double Excitation Contribution (+/-): 0.0760 % / 98.6557 % ||T1||/||T2|| : 0.1133 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 | 5 | | -0.067729 | | 3 2 | 1 1 | 3 | | 0.067729 | | 6 7 | 1 1 | 10 | | -0.038551 | | 7 6 | 1 1 | 8 | | 0.038551 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.358602 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.901807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.022524 Printed all double excitations greater than 0.198728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4957 % Double Excitation Contribution (+/-): 0.0580 % / 0.4463 % ||T1||/||T2|| : 14.0463 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 | 5 | | -0.530271 | | 3 2 | 1 1 | 3 | | -0.530271 | | 6 7 | 1 1 | 10 | | -0.464927 | | 7 6 | 1 1 | 8 | | -0.464927 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.021444 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.021444 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.018790 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.018790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014203 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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 0.6562888177 17.8585271709 2 1.0828525233 29.4659160540 3 1.0999302487 29.9306246026 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.430194951942525 @@ 5 2 -198.003631246343360 @@ 5 3 -197.986553520892613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5117 % Double Excitation Contribution : 4.4883 % ||T1||/||T2|| : 4.6131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.946165 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.052712 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.141211 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.048603 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.048603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4760 % Double Excitation Contribution : 99.5240 % ||T1||/||T2|| : 0.0692 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 | 22 | | -0.043049 | | 3 7 | 1 1 | 24 | | 0.043049 | | 6 2 | 1 1 | 13 | | -0.021456 | | 7 3 | 1 1 | 15 | | 0.021456 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.687655 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.687655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.013799 Printed all double excitations greater than 0.199523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8435 % Double Excitation Contribution : 88.1565 % ||T1||/||T2|| : 0.3665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.330524 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.634683 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.634683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.068829 Printed all double excitations greater than 0.187783 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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 0.3450544926 9.3894103726 2 0.6422946305 17.4777259676 3 1.2230600259 33.2811562780 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.741429276993500 @@ 5 2 -198.444189139093083 @@ 5 3 -197.863423743683654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5283 % Double Excitation Contribution (+/-): 0.0975 % / 0.3742 % ||T1||/||T2|| : 14.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.989593 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015104 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5279 % Double Excitation Contribution (+/-): 0.0536 % / 99.4184 % ||T1||/||T2|| : 0.0729 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 | 22 | | 0.029558 | | 3 7 | 1 1 | 24 | | 0.029558 | | 5 1 | 1 1 | 1 | | 0.033198 | | 5 1 | 1 2 | 7 | | 0.037578 | | 6 2 | 1 1 | 13 | | -0.017960 | | 7 3 | 1 1 | 15 | | -0.017960 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700121 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.014532 Printed all double excitations greater than 0.199471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3155 % Double Excitation Contribution (+/-): 0.1284 % / 1.5561 % ||T1||/||T2|| : 7.6397 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 | 22 | | -0.266742 | | 3 7 | 1 1 | 24 | | -0.266742 | | 5 1 | 1 1 | 1 | | -0.887869 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.086020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025958 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.3774469261 10.2708533237 2 0.9387957762 25.5459325616 3 1.4920751980 40.6014314831 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.709036843580947 @@ 6 2 -198.147687993406265 @@ 6 3 -197.594408571627838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0561 % Double Excitation Contribution : 10.9439 % ||T1||/||T2|| : 2.8526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.939302 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.068788 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.290251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8340 % Double Excitation Contribution : 90.1660 % ||T1||/||T2|| : 0.3303 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 | 15 | | -0.077279 | | 5 2 | 1 1 | 5 | | 0.295104 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.916748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.062718 Printed all double excitations greater than 0.189912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1322 % Double Excitation Contribution : 90.8678 % ||T1||/||T2|| : 0.3170 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 | 15 | | -0.237181 | | 5 2 | 1 1 | 5 | | 0.070558 | | 5 2 | 2 1 | 6 | | 0.168838 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.624155 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.672645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.060439 Printed all double excitations greater than 0.190649 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.3473888694 9.4529319958 2 0.8643375489 23.5198211314 3 1.4569564025 39.6458004459 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.739094900223677 @@ 6 2 -198.222146220690519 @@ 6 3 -197.629527367120772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0241 % Double Excitation Contribution (+/-): 0.1310 % / 1.8449 % ||T1||/||T2|| : 7.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.984204 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.113686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8965 % Double Excitation Contribution (+/-): 1.3182 % / 78.7852 % ||T1||/||T2|| : 0.4984 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 | 15 | | -0.156229 | | 5 2 | 1 1 | 5 | | 0.400808 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.859182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.089211 Printed all double excitations greater than 0.179001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4423 % Double Excitation Contribution (+/-): 0.1352 % / 1.4225 % ||T1||/||T2|| : 7.9496 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 | 14 | | 0.736461 | | 5 2 | 2 1 | 6 | | 0.644972 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.025158 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.058405 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.037870 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.044727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024962 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.3774469261 10.2708533237 2 0.9387957762 25.5459325616 3 1.4920751980 40.6014314831 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.709036843580947 @@ 7 2 -198.147687993406294 @@ 7 3 -197.594408571627838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0561 % Double Excitation Contribution : 10.9439 % ||T1||/||T2|| : 2.8526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.939302 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.068788 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.290251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8340 % Double Excitation Contribution : 90.1660 % ||T1||/||T2|| : 0.3303 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 | 16 | | -0.077279 | | 5 3 | 1 1 | 6 | | 0.295104 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.916748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.062718 Printed all double excitations greater than 0.189912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1322 % Double Excitation Contribution : 90.8678 % ||T1||/||T2|| : 0.3170 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 | 16 | | -0.237181 | | 5 3 | 1 1 | 6 | | 0.070558 | | 5 3 | 2 1 | 7 | | 0.168838 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.624155 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.672645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.060439 Printed all double excitations greater than 0.190649 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.3473888694 9.4529319958 2 0.8643375489 23.5198211314 3 1.4569564025 39.6458004459 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.739094900223677 @@ 7 2 -198.222146220690519 @@ 7 3 -197.629527367120772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0241 % Double Excitation Contribution (+/-): 0.1310 % / 1.8449 % ||T1||/||T2|| : 7.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.984204 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.113686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8965 % Double Excitation Contribution (+/-): 1.3182 % / 78.7852 % ||T1||/||T2|| : 0.4984 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 | 16 | | -0.156229 | | 5 3 | 1 1 | 6 | | 0.400808 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.859182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.089211 Printed all double excitations greater than 0.179001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4423 % Double Excitation Contribution (+/-): 0.1352 % / 1.4225 % ||T1||/||T2|| : 7.9496 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 | 15 | | 0.736461 | | 5 3 | 2 1 | 7 | | 0.644972 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.025158 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.058405 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.044727 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.037870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024962 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 0.6361852806 17.3114820990 2 1.0828525233 29.4659160537 3 1.3918191442 37.8733254843 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.450298489039540 @@ 8 2 -198.003631246353336 @@ 8 3 -197.694664625406006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0664 % Double Excitation Contribution : 99.9336 % ||T1||/||T2|| : 0.0258 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 | 10 | | 0.014170 | | 3 6 | 1 1 | 8 | | -0.014170 | | 6 3 | 1 1 | 5 | | -0.009468 | | 7 2 | 1 1 | 3 | | 0.009468 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702048 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.005152 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4760 % Double Excitation Contribution : 99.5240 % ||T1||/||T2|| : 0.0692 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 | 10 | | -0.043049 | | 3 6 | 1 1 | 8 | | -0.043049 | | 6 3 | 1 1 | 5 | | -0.021456 | | 7 2 | 1 1 | 3 | | -0.021456 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.687655 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.687655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.013799 Printed all double excitations greater than 0.199523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8825 % Double Excitation Contribution : 3.1175 % ||T1||/||T2|| : 5.5747 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 | 10 | | 0.688843 | | 3 6 | 1 1 | 8 | | -0.688843 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.042762 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.074114 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.074114 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.042762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035313 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 0.6396834775 17.4066728791 2 0.9939177236 27.0458770513 3 1.3489564125 36.7069712228 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.446800292130803 @@ 8 2 -198.092566045983688 @@ 8 3 -197.737527357140095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2663 % Double Excitation Contribution (+/-): 0.0543 % / 99.6794 % ||T1||/||T2|| : 0.0517 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 | 10 | | 0.028453 | | 3 6 | 1 1 | 8 | | 0.028453 | | 6 3 | 1 1 | 5 | | -0.018731 | | 7 2 | 1 1 | 3 | | -0.018731 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701160 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.010321 Printed all double excitations greater than 0.199734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3569 % Double Excitation Contribution (+/-): 0.0789 % / 98.5642 % ||T1||/||T2|| : 0.1173 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 | 10 | | -0.070849 | | 3 6 | 1 1 | 8 | | 0.070849 | | 6 3 | 1 1 | 5 | | -0.038831 | | 7 2 | 1 1 | 3 | | 0.038831 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.684345 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.684345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.023297 Printed all double excitations greater than 0.198638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0344 % Double Excitation Contribution (+/-): 0.2716 % / 0.6941 % ||T1||/||T2|| : 10.1272 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 | 10 | | 0.687778 | | 3 6 | 1 1 | 8 | | 0.687778 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.034950 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.034950 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026572 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019653 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0864837696330483 Iter. 1: Coupled cluster CC3 energy : -199.0939127788277574 Iter. 2: Coupled cluster CC3 energy : -199.0935527107421308 Iter. 3: Coupled cluster CC3 energy : -199.0940531846554222 Iter. 4: Coupled cluster CC3 energy : -199.0940996670875052 Iter. 5: Coupled cluster CC3 energy : -199.0940784905238559 Iter. 6: Coupled cluster CC3 energy : -199.0940826116715243 Iter. 7: Coupled cluster CC3 energy : -199.0940823213935005 Iter. 8: Coupled cluster CC3 energy : -199.0940824391329045 Iter. 9: Coupled cluster CC3 energy : -199.0940823852403696 Iter. 10: Coupled cluster CC3 energy : -199.0940823394106758 Iter. 11: Coupled cluster CC3 energy : -199.0940823441715395 CC3 energy converged to within 0.10D-07 is -199.094082344172 Final 2-norm of the CC vector function: 1.81443380D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6897593141 Total RSTAR energy: -199.0864837696 Total CC3 energy: -199.0940823442 +--------------------------------------------+ ! 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: 1541 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= 0.976659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4557321841 12.4011035573 2 0.4708869554 12.8134858624 3 0.9104737333 24.7752505708 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.638350160111628 @@ 1 2 -198.623195388789441 @@ 1 3 -198.183608610839798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0878 % Double Excitation Contribution : 99.9122 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006381 | | 3 3 | 1 1 | 13 | | 0.006381 | | 6 6 | 1 1 | 21 | | 0.018047 | | 6 6 | 2 1 | 22 | | 0.008102 | | 7 7 | 1 1 | 23 | | -0.018047 | | 7 7 | 2 1 | 24 | | -0.008102 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.646678 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.646678 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.256986 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.256986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.005927 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5512 % Double Excitation Contribution : 99.4488 % ||T1||/||T2|| : 0.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.067213 | | 6 6 | 1 1 | 21 | | 0.018147 | | 7 7 | 1 1 | 23 | | 0.018147 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.631512 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.631512 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.284750 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.284750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.014848 Printed all double excitations greater than 0.199448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.8022 % Double Excitation Contribution : 51.1978 % ||T1||/||T2|| : 0.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.691282 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.510530 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.305650 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.305650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.139717 Printed all double excitations greater than 0.143105 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= 0.910474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457385 12.446082 2 0.472395 12.854527 3 0.911842 24.812470 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= 0.911842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457352 12.445185 2 0.472365 12.853709 3 0.911823 24.811964 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.182259415065005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0882 % Double Excitation Contribution : 99.9118 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006405 | | 3 3 | 1 1 | 13 | | 0.006405 | | 6 6 | 1 1 | 21 | | 0.018091 | | 6 6 | 2 1 | 22 | | 0.008096 | | 7 7 | 1 1 | 23 | | -0.018091 | | 7 7 | 2 1 | 24 | | -0.008096 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.646220 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.646220 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258092 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.258092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.005939 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5520 % Double Excitation Contribution : 99.4480 % ||T1||/||T2|| : 0.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.067248 | | 6 6 | 1 1 | 21 | | 0.018184 | | 7 7 | 1 1 | 23 | | 0.018184 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.631161 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.631161 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.285528 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.285528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.014859 Printed all double excitations greater than 0.199447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.2903 % Double Excitation Contribution : 50.7097 % ||T1||/||T2|| : 0.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.694767 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.510959 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.301696 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.301696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.140414 Printed all double excitations greater than 0.142422 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467173 12.712429 2 0.481386 13.099166 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466987 12.707370 2 0.481215 13.094525 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466991 12.707463 2 0.481218 13.094611 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.612864229926771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0903 % Double Excitation Contribution : 99.9097 % ||T1||/||T2|| : 0.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006560 | | 3 3 | 1 1 | 13 | | 0.006560 | | 6 6 | 1 1 | 21 | | 0.018323 | | 6 6 | 2 1 | 22 | | 0.008077 | | 7 7 | 1 1 | 23 | | -0.018323 | | 7 7 | 2 1 | 24 | | -0.008077 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.643684 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.643684 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.264146 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.264146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.006010 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5572 % Double Excitation Contribution : 99.4428 % ||T1||/||T2|| : 0.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.067487 | | 6 6 | 1 1 | 21 | | 0.018400 | | 7 7 | 1 1 | 23 | | 0.018400 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.629224 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.629224 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.289769 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.289769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.014929 Printed all double excitations greater than 0.199442 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467283 12.715417 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467277 12.715259 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.626805162304237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0904 % Double Excitation Contribution : 99.9096 % ||T1||/||T2|| : 0.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006563 | | 3 3 | 1 1 | 13 | | 0.006563 | | 6 6 | 1 1 | 21 | | 0.018332 | | 6 6 | 2 1 | 22 | | 0.008080 | | 7 7 | 1 1 | 23 | | -0.018332 | | 7 7 | 2 1 | 24 | | -0.008080 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.643656 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.643656 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.264203 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.264203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.006013 Printed all double excitations greater than 0.199910 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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= 1.468381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9469139034 25.7668380379 2 1.3803091539 37.5601227143 3 1.4635499203 39.8252191912 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.147168440819627 @@ 1 2 -197.713773190308075 @@ 1 3 -197.630532423892845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4486 % Double Excitation Contribution (+/-): 0.1678 % / 1.3836 % ||T1||/||T2|| : 7.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982329 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4468 % Double Excitation Contribution (+/-): 0.0920 % / 0.4612 % ||T1||/||T2|| : 13.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.514621 | | 3 3 | 1 1 | 13 | | -0.514621 | | 6 6 | 1 1 | 21 | | -0.461276 | | 7 7 | 1 1 | 23 | | -0.461276 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.024876 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.024876 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.021304 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.021304 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.015046 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.015046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.0723 % / 0.5798 % ||T1||/||T2|| : 12.3428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.532716 | | 3 3 | 1 1 | 13 | | -0.532716 | | 6 6 | 1 1 | 21 | | 0.461322 | | 7 7 | 1 1 | 23 | | -0.461322 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.028120 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.028120 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.023568 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.023568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016151 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= 1.463550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946914 25.766852 2 1.380313 37.560232 3 1.463555 39.825349 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.630527662618618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4486 % Double Excitation Contribution (+/-): 0.1678 % / 1.3836 % ||T1||/||T2|| : 7.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982329 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4468 % Double Excitation Contribution (+/-): 0.0920 % / 0.4612 % ||T1||/||T2|| : 13.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.514621 | | 3 3 | 1 1 | 13 | | -0.514621 | | 6 6 | 1 1 | 21 | | -0.461276 | | 7 7 | 1 1 | 23 | | -0.461276 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.024876 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.024876 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.021304 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.021304 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.015046 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.015046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.0723 % / 0.5798 % ||T1||/||T2|| : 12.3428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.532716 | | 3 3 | 1 1 | 13 | | -0.532716 | | 6 6 | 1 1 | 21 | | 0.461322 | | 7 7 | 1 1 | 23 | | -0.461322 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.028120 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.028120 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.023568 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.023568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016151 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.380313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947015 25.769602 2 1.380399 37.562566 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.713683398131366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4522 % Double Excitation Contribution (+/-): 0.1676 % / 1.3802 % ||T1||/||T2|| : 7.9756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982347 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4486 % Double Excitation Contribution (+/-): 0.0918 % / 0.4596 % ||T1||/||T2|| : 13.4301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.514667 | | 3 3 | 1 1 | 13 | | -0.514667 | | 6 6 | 1 1 | 21 | | -0.461231 | | 7 7 | 1 1 | 23 | | -0.461231 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.024805 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.024805 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.021240 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.021240 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.015023 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.015023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014851 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947477 25.782154 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947477 25.782153 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.146605624279289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4693 % Double Excitation Contribution (+/-): 0.1668 % / 1.3639 % ||T1||/||T2|| : 8.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982435 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024745 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.373974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2233769300 6.0783954663 2 0.9502520013 25.8576723045 3 1.3494138216 36.7194179587 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.870705414154571 @@ 2 2 -198.143830342839891 @@ 2 3 -197.744668522537694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2907 % Double Excitation Contribution : 6.7093 % ||T1||/||T2|| : 3.7289 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 | 13 | | 0.960910 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.212708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193174 Printed all double excitations greater than 0.051804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0395 % Double Excitation Contribution : 95.9605 % ||T1||/||T2|| : 0.2052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.061131 | | 5 6 | 1 1 | 13 | | 0.182910 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.252050 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.930699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.040197 Printed all double excitations greater than 0.195919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4870 % Double Excitation Contribution : 70.5130 % ||T1||/||T2|| : 0.6467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.528414 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.709470 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.323372 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.186954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.108604 Printed all double excitations greater than 0.167944 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= 1.349414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223410 6.079295 2 0.950963 25.877020 3 1.349898 36.732606 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= 1.349898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223409 6.079280 2 0.950949 25.876631 3 1.349889 36.732343 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.744193524329461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2999 % Double Excitation Contribution : 6.7001 % ||T1||/||T2|| : 3.7316 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 | 13 | | 0.960959 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.212515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0412 % Double Excitation Contribution : 95.9588 % ||T1||/||T2|| : 0.2052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.061175 | | 5 6 | 1 1 | 13 | | 0.182885 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.252332 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.930592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.040206 Printed all double excitations greater than 0.195917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2136 % Double Excitation Contribution : 69.7864 % ||T1||/||T2|| : 0.6580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.535127 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.705022 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.321514 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.186152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.109934 Printed all double excitations greater than 0.167077 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.950949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223921 6.093191 2 0.961340 26.159395 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.961340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223908 6.092854 2 0.961096 26.152756 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.961096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223909 6.092861 2 0.961102 26.152917 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.132980306230536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4315 % Double Excitation Contribution : 6.5685 % ||T1||/||T2|| : 3.7715 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 | 13 | | 0.961654 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.209733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.193320 Printed all double excitations greater than 0.051258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0624 % Double Excitation Contribution : 95.9376 % ||T1||/||T2|| : 0.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.061705 | | 5 6 | 1 1 | 13 | | 0.182389 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.256151 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.929138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.040311 Printed all double excitations greater than 0.195896 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224740 6.115500 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224740 6.115479 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.869342605644050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6193 % Double Excitation Contribution : 6.3807 % ||T1||/||T2|| : 3.8304 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 | 13 | | 0.962647 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.205707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.193514 Printed all double excitations greater than 0.050520 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.340818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1718012255 4.6749491544 2 0.9000583938 24.4918347664 3 1.2436277146 33.8408315565 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.922281118686641 @@ 2 2 -198.194023950323498 @@ 2 3 -197.850454629558811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5415 % Double Excitation Contribution (+/-): 0.1579 % / 1.3005 % ||T1||/||T2|| : 8.2197 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 | 13 | | 0.986287 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031594 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.084246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5764 % Double Excitation Contribution (+/-): 1.5801 % / 89.8435 % ||T1||/||T2|| : 0.3063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.123933 | | 5 6 | 1 1 | 13 | | 0.248116 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.915099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.058571 Printed all double excitations greater than 0.191231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3447 % Double Excitation Contribution (+/-): 0.6591 % / 89.9962 % ||T1||/||T2|| : 0.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.068146 | | 5 6 | 1 1 | 13 | | 0.122241 | | 5 6 | 2 1 | 14 | | 0.250900 | | 5 6 | 3 1 | 15 | | 0.074229 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.901309 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.192774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.061138 Printed all double excitations greater than 0.190426 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= 1.243628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171898 4.677583 2 0.902867 24.568267 3 1.246820 33.927692 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= 1.246820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171897 4.677554 2 0.902780 24.565883 3 1.246719 33.924959 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= 1.246719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171897 4.677554 2 0.902782 24.565958 3 1.246722 33.925041 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.847359986138230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5482 % Double Excitation Contribution (+/-): 0.1578 % / 1.2940 % ||T1||/||T2|| : 8.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.986326 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031547 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.083933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6102 % Double Excitation Contribution (+/-): 1.5837 % / 89.8061 % ||T1||/||T2|| : 0.3069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.124308 | | 5 6 | 1 1 | 13 | | 0.248093 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.914455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.058686 Printed all double excitations greater than 0.191196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5724 % Double Excitation Contribution (+/-): 0.6653 % / 89.7623 % ||T1||/||T2|| : 0.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.068909 | | 5 6 | 1 1 | 13 | | 0.122954 | | 5 6 | 2 1 | 14 | | 0.254618 | | 5 6 | 3 1 | 15 | | 0.074275 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.899289 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.194835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.061878 Printed all double excitations greater than 0.190187 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172227 4.686522 2 0.911686 24.808238 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.911686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172221 4.686369 2 0.911474 24.802471 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.911474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172221 4.686370 2 0.911479 24.802605 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.182603359757451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5693 % Double Excitation Contribution (+/-): 0.1573 % / 1.2734 % ||T1||/||T2|| : 8.3003 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 | 13 | | 0.986448 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031396 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.082949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7119 % Double Excitation Contribution (+/-): 1.5938 % / 89.6943 % ||T1||/||T2|| : 0.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.125558 | | 5 6 | 1 1 | 13 | | 0.247865 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.912513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.059032 Printed all double excitations greater than 0.191090 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172858 4.703706 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172858 4.703706 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.921224326216134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6045 % Double Excitation Contribution (+/-): 0.1564 % / 1.2391 % ||T1||/||T2|| : 8.4058 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 | 13 | | 0.986653 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031147 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.081287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023627 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.373974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2233769300 6.0783954663 2 0.9502520013 25.8576723045 3 1.3494138216 36.7194179587 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.870705414154571 @@ 3 2 -198.143830342839891 @@ 3 3 -197.744668522537694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2907 % Double Excitation Contribution : 6.7093 % ||T1||/||T2|| : 3.7289 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 | 14 | | 0.960910 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.212708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193174 Printed all double excitations greater than 0.051804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0395 % Double Excitation Contribution : 95.9605 % ||T1||/||T2|| : 0.2052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.061131 | | 5 7 | 1 1 | 14 | | 0.182910 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.252050 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.930699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.040197 Printed all double excitations greater than 0.195919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4870 % Double Excitation Contribution : 70.5130 % ||T1||/||T2|| : 0.6467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.528414 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.709470 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.323372 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.186954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.108604 Printed all double excitations greater than 0.167944 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= 1.349414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223410 6.079295 2 0.950963 25.877020 3 1.349898 36.732606 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= 1.349898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223409 6.079280 2 0.950949 25.876631 3 1.349889 36.732343 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.744193524329489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2999 % Double Excitation Contribution : 6.7001 % ||T1||/||T2|| : 3.7316 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 | 14 | | 0.960959 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.212515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0412 % Double Excitation Contribution : 95.9588 % ||T1||/||T2|| : 0.2052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.061175 | | 5 7 | 1 1 | 14 | | 0.182885 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.252332 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.930592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.040206 Printed all double excitations greater than 0.195917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2136 % Double Excitation Contribution : 69.7864 % ||T1||/||T2|| : 0.6580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.535127 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.705022 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.321514 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.186152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.109934 Printed all double excitations greater than 0.167077 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.950949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223921 6.093191 2 0.961340 26.159395 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.961340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223908 6.092854 2 0.961096 26.152756 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.961096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223909 6.092861 2 0.961102 26.152917 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.132980306230536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4315 % Double Excitation Contribution : 6.5685 % ||T1||/||T2|| : 3.7715 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 | 14 | | 0.961654 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.209733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.193320 Printed all double excitations greater than 0.051258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0624 % Double Excitation Contribution : 95.9376 % ||T1||/||T2|| : 0.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.061705 | | 5 7 | 1 1 | 14 | | 0.182389 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.256151 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.929138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.040311 Printed all double excitations greater than 0.195896 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224740 6.115500 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224740 6.115479 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.869342605644050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6193 % Double Excitation Contribution : 6.3807 % ||T1||/||T2|| : 3.8304 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 | 14 | | 0.962647 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.205707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.193514 Printed all double excitations greater than 0.050520 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.340818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1718012255 4.6749491544 2 0.9000583938 24.4918347664 3 1.2436277146 33.8408315565 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.922281118686641 @@ 3 2 -198.194023950323498 @@ 3 3 -197.850454629558840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5415 % Double Excitation Contribution (+/-): 0.1579 % / 1.3005 % ||T1||/||T2|| : 8.2197 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 | 14 | | 0.986287 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.084246 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5764 % Double Excitation Contribution (+/-): 1.5801 % / 89.8435 % ||T1||/||T2|| : 0.3063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.123933 | | 5 7 | 1 1 | 14 | | 0.248116 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.915099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.058571 Printed all double excitations greater than 0.191231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3447 % Double Excitation Contribution (+/-): 0.6591 % / 89.9962 % ||T1||/||T2|| : 0.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.068146 | | 5 7 | 1 1 | 14 | | 0.122241 | | 5 7 | 2 1 | 15 | | 0.250900 | | 5 7 | 3 1 | 16 | | 0.074229 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.901309 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.192774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.061138 Printed all double excitations greater than 0.190426 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= 1.243628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171898 4.677583 2 0.902867 24.568267 3 1.246820 33.927692 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= 1.246820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171897 4.677554 2 0.902780 24.565883 3 1.246719 33.924959 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= 1.246719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171897 4.677554 2 0.902782 24.565958 3 1.246722 33.925041 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.847359986138258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5482 % Double Excitation Contribution (+/-): 0.1578 % / 1.2940 % ||T1||/||T2|| : 8.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.986326 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.083933 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6102 % Double Excitation Contribution (+/-): 1.5837 % / 89.8061 % ||T1||/||T2|| : 0.3069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.124308 | | 5 7 | 1 1 | 14 | | 0.248093 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.914455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.058686 Printed all double excitations greater than 0.191196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5724 % Double Excitation Contribution (+/-): 0.6653 % / 89.7623 % ||T1||/||T2|| : 0.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.068909 | | 5 7 | 1 1 | 14 | | 0.122954 | | 5 7 | 2 1 | 15 | | 0.254618 | | 5 7 | 3 1 | 16 | | 0.074275 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.899289 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.194835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.061878 Printed all double excitations greater than 0.190187 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172227 4.686522 2 0.911686 24.808238 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.911686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172221 4.686369 2 0.911474 24.802471 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.911474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172221 4.686370 2 0.911479 24.802605 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.182603359757451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5693 % Double Excitation Contribution (+/-): 0.1573 % / 1.2734 % ||T1||/||T2|| : 8.3003 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 | 14 | | 0.986448 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.082949 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7119 % Double Excitation Contribution (+/-): 1.5938 % / 89.6943 % ||T1||/||T2|| : 0.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.125558 | | 5 7 | 1 1 | 14 | | 0.247865 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.912513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.059032 Printed all double excitations greater than 0.191090 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172858 4.703706 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172858 4.703706 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.921224326216134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6045 % Double Excitation Contribution (+/-): 0.1564 % / 1.2391 % ||T1||/||T2|| : 8.4058 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 | 14 | | 0.986653 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.081287 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023627 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.530817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4394713820 11.9586246239 2 0.9275719996 25.2405180622 3 1.5263596777 41.5343596317 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.654610962208864 @@ 4 2 -198.166510344618416 @@ 4 3 -197.567722666501908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0427 % Double Excitation Contribution : 99.9573 % ||T1||/||T2|| : 0.0207 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 | 5 | | -0.004354 | | 3 2 | 1 1 | 3 | | -0.004354 | | 6 7 | 1 1 | 10 | | 0.012563 | | 6 7 | 2 1 | 11 | | 0.005798 | | 7 6 | 1 1 | 8 | | 0.012563 | | 7 6 | 2 1 | 9 | | 0.005798 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.928279 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.348710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.004133 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1140 % Double Excitation Contribution : 99.8860 % ||T1||/||T2|| : 0.0338 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 | 5 | | 0.020667 | | 2 3 | 2 1 | 6 | | 0.007099 | | 3 2 | 1 1 | 3 | | 0.020667 | | 3 2 | 2 1 | 4 | | 0.007099 | | 6 7 | 1 1 | 10 | | 0.009259 | | 7 6 | 1 1 | 8 | | 0.009259 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.344278 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.925307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.006751 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1078 % Double Excitation Contribution : 1.8922 % ||T1||/||T2|| : 7.2006 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 | 5 | | -0.542436 | | 3 2 | 1 1 | 3 | | 0.542436 | | 6 7 | 1 1 | 10 | | -0.443054 | | 7 6 | 1 1 | 8 | | 0.443054 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.028320 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.028320 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.054029 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.054029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027512 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= 1.526360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439623 11.962759 2 0.927878 25.248857 3 1.526365 41.534491 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.567717836786557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0427 % Double Excitation Contribution : 99.9573 % ||T1||/||T2|| : 0.0207 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 | 5 | | -0.004352 | | 3 2 | 1 1 | 3 | | -0.004352 | | 6 7 | 1 1 | 10 | | 0.012562 | | 6 7 | 2 1 | 11 | | 0.005797 | | 7 6 | 1 1 | 8 | | 0.012562 | | 7 6 | 2 1 | 9 | | 0.005797 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.928212 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.348889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.004133 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1141 % Double Excitation Contribution : 99.8859 % ||T1||/||T2|| : 0.0338 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 | 5 | | 0.020682 | | 2 3 | 2 1 | 6 | | 0.007099 | | 3 2 | 1 1 | 3 | | 0.020682 | | 3 2 | 2 1 | 4 | | 0.007099 | | 6 7 | 1 1 | 10 | | 0.009264 | | 7 6 | 1 1 | 8 | | 0.009264 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.344448 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.925231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.006756 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1078 % Double Excitation Contribution : 1.8922 % ||T1||/||T2|| : 7.2006 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 | 5 | | -0.542436 | | 3 2 | 1 1 | 3 | | 0.542436 | | 6 7 | 1 1 | 10 | | -0.443054 | | 7 6 | 1 1 | 8 | | 0.443054 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.028320 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.028320 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.054029 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.054029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027512 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= 0.927878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456955 12.434389 2 0.961977 26.176728 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= 0.961977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456103 12.411207 2 0.960345 26.132320 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= 0.960345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456145 12.412326 2 0.960424 26.134469 Converged root to diff. -0.000079 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.133658235482216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0446 % Double Excitation Contribution : 99.9554 % ||T1||/||T2|| : 0.0211 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 | 5 | | -0.004552 | | 3 2 | 1 1 | 3 | | -0.004552 | | 6 7 | 1 1 | 10 | | 0.012864 | | 6 7 | 2 1 | 11 | | 0.005769 | | 7 6 | 1 1 | 8 | | 0.012864 | | 7 6 | 2 1 | 9 | | 0.005769 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.921247 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.366556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.004224 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1389 % Double Excitation Contribution : 99.8611 % ||T1||/||T2|| : 0.0373 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 | 5 | | 0.022715 | | 3 2 | 1 1 | 3 | | 0.022715 | | 6 7 | 1 1 | 10 | | 0.010958 | | 7 6 | 1 1 | 8 | | 0.010958 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.360635 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.917228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.007454 Printed all double excitations greater than 0.199861 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467501 12.721363 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467272 12.715106 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467276 12.715233 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.626806119230281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0459 % Double Excitation Contribution : 99.9541 % ||T1||/||T2|| : 0.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004679 | | 3 2 | 1 1 | 3 | | -0.004679 | | 6 7 | 1 1 | 10 | | 0.013059 | | 6 7 | 2 1 | 11 | | 0.005756 | | 7 6 | 1 1 | 8 | | 0.013059 | | 7 6 | 2 1 | 9 | | 0.005756 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.917129 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.376562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.004284 Printed all double excitations greater than 0.199954 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.468383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4149149990 11.2904114526 2 0.8573412995 23.3294434984 3 1.4635499585 39.8252202318 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.679167345160664 @@ 4 2 -198.236741044720361 @@ 4 3 -197.630532385650639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1647 % Double Excitation Contribution (+/-): 0.0569 % / 99.7784 % ||T1||/||T2|| : 0.0406 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 | 10 | | -0.025177 | | 6 7 | 2 1 | 11 | | -0.011890 | | 7 6 | 1 1 | 8 | | 0.025177 | | 7 6 | 2 1 | 9 | | 0.011890 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.953069 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.269610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.008116 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3832 % Double Excitation Contribution (+/-): 0.0732 % / 99.5436 % ||T1||/||T2|| : 0.0620 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 | 5 | | -0.038834 | | 2 3 | 2 1 | 6 | | -0.014092 | | 3 2 | 1 1 | 3 | | 0.038834 | | 3 2 | 2 1 | 4 | | 0.014092 | | 6 7 | 1 1 | 10 | | -0.013920 | | 7 6 | 1 1 | 8 | | 0.013920 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.264867 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.012381 Printed all double excitations greater than 0.199616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.0723 % / 0.5798 % ||T1||/||T2|| : 12.3429 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 | 5 | | -0.532717 | | 3 2 | 1 1 | 3 | | -0.532717 | | 6 7 | 1 1 | 10 | | -0.461322 | | 7 6 | 1 1 | 8 | | -0.461322 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.028120 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.028120 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.023568 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.023568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016151 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= 1.463550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415101 11.295469 2 0.857651 23.337870 3 1.463555 39.825350 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.630527622209030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1647 % Double Excitation Contribution (+/-): 0.0569 % / 99.7783 % ||T1||/||T2|| : 0.0406 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 | 10 | | -0.025184 | | 6 7 | 2 1 | 11 | | -0.011891 | | 7 6 | 1 1 | 8 | | 0.025184 | | 7 6 | 2 1 | 9 | | 0.011891 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.952994 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.269868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.008118 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3837 % Double Excitation Contribution (+/-): 0.0732 % / 99.5431 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.038856 | | 2 3 | 2 1 | 6 | | -0.014092 | | 3 2 | 1 1 | 3 | | 0.038856 | | 3 2 | 2 1 | 4 | | 0.014092 | | 6 7 | 1 1 | 10 | | -0.013937 | | 7 6 | 1 1 | 8 | | 0.013937 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.265114 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.012388 Printed all double excitations greater than 0.199616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.0723 % / 0.5798 % ||T1||/||T2|| : 12.3429 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 | 5 | | -0.532717 | | 3 2 | 1 1 | 3 | | -0.532717 | | 6 7 | 1 1 | 10 | | -0.461322 | | 7 6 | 1 1 | 8 | | -0.461322 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.028120 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.028120 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.023568 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.023568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016151 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= 0.857651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434615 11.826485 2 0.890109 24.221106 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= 0.890109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433726 11.802285 2 0.888641 24.181154 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= 0.888641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433767 11.803387 2 0.888708 24.182968 Converged root to diff. -0.000067 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.205374584452386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1734 % Double Excitation Contribution (+/-): 0.0567 % / 99.7700 % ||T1||/||T2|| : 0.0417 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 | 10 | | -0.025928 | | 6 7 | 2 1 | 11 | | -0.011841 | | 7 6 | 1 1 | 8 | | 0.025928 | | 7 6 | 2 1 | 9 | | 0.011841 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.945641 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.293836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.008328 Printed all double excitations greater than 0.199827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4621 % Double Excitation Contribution (+/-): 0.0733 % / 99.4646 % ||T1||/||T2|| : 0.0681 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 | 5 | | -0.042395 | | 2 3 | 2 1 | 6 | | -0.014216 | | 3 2 | 1 1 | 3 | | 0.042395 | | 3 2 | 2 1 | 4 | | 0.014216 | | 6 7 | 1 1 | 10 | | -0.017105 | | 7 6 | 1 1 | 8 | | 0.017105 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.287511 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.941289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.013596 Printed all double excitations greater than 0.199537 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445052 12.110471 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.445052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444799 12.103599 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444805 12.103753 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.649277602435944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1784 % Double Excitation Contribution (+/-): 0.0565 % / 99.7651 % ||T1||/||T2|| : 0.0423 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 | 10 | | -0.026350 | | 6 7 | 2 1 | 11 | | -0.011820 | | 7 6 | 1 1 | 8 | | 0.026350 | | 7 6 | 2 1 | 9 | | 0.011820 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.941601 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.306159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.008449 Printed all double excitations greater than 0.199821 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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= 1.099930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6415861259 17.4584465751 2 0.8698134322 23.6688274935 3 0.9212443623 25.0683342925 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.452496218291486 @@ 5 2 -198.224268912011098 @@ 5 3 -198.172837981919741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8751 % Double Excitation Contribution : 5.1249 % ||T1||/||T2|| : 4.3026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.946975 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049125 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149695 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.064976 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.064976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194808 Printed all double excitations greater than 0.045277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1315 % Double Excitation Contribution : 99.8685 % ||T1||/||T2|| : 0.0363 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 | 22 | | -0.020559 | | 3 7 | 1 1 | 24 | | 0.020559 | | 6 2 | 1 1 | 13 | | -0.013342 | | 7 3 | 1 1 | 15 | | 0.013342 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.696367 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.696367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.007254 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6363 % Double Excitation Contribution : 95.3637 % ||T1||/||T2|| : 0.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.201870 | | 5 1 | 1 2 | 7 | | -0.057656 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.669033 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.669033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.043064 Printed all double excitations greater than 0.195309 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= 0.921244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642640 17.487118 2 0.879827 23.941319 3 0.930027 25.307315 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= 0.930027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642592 17.485815 2 0.879360 23.928594 3 0.929617 25.296166 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= 0.929617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642594 17.485876 2 0.879382 23.929191 3 0.929636 25.296689 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.164446100148297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9053 % Double Excitation Contribution : 5.0947 % ||T1||/||T2|| : 4.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.946926 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049346 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149667 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.063792 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.063792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194839 Printed all double excitations greater than 0.045143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1394 % Double Excitation Contribution : 99.8606 % ||T1||/||T2|| : 0.0374 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 | 22 | | -0.021294 | | 3 7 | 1 1 | 24 | | 0.021294 | | 6 2 | 1 1 | 13 | | -0.013642 | | 7 3 | 1 1 | 15 | | 0.013642 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.696014 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.696014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.007467 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7558 % Double Excitation Contribution : 95.2442 % ||T1||/||T2|| : 0.2235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.205332 | | 5 1 | 1 2 | 7 | | -0.054520 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.668297 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.668297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.043616 Printed all double excitations greater than 0.195186 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= 0.879382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642871 17.493415 2 0.882025 24.001129 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= 0.882025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642857 17.493033 2 0.881888 23.997384 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= 0.881888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642858 17.493053 2 0.881895 23.997579 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.212187498037167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9126 % Double Excitation Contribution : 5.0874 % ||T1||/||T2|| : 4.3193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.946914 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049399 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149658 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.063500 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.063500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1414 % Double Excitation Contribution : 99.8586 % ||T1||/||T2|| : 0.0376 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 | 22 | | -0.021476 | | 3 7 | 1 1 | 24 | | 0.021476 | | 6 2 | 1 1 | 13 | | -0.013714 | | 7 3 | 1 1 | 15 | | 0.013714 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695920 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.007520 Printed all double excitations greater than 0.199859 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.642858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644080 17.526315 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644073 17.526119 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.450009290747403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9473 % Double Excitation Contribution : 5.0527 % ||T1||/||T2|| : 4.3349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.946858 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049634 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149585 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.062169 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.062169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044956 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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= 1.223060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3444811274 9.3738083097 2 0.5316755535 14.4676277612 3 1.2189075683 33.1681621563 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.749601216811357 @@ 5 2 -198.562406790675738 @@ 5 3 -197.875174775915212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4926 % Double Excitation Contribution (+/-): 0.0990 % / 0.4083 % ||T1||/||T2|| : 14.0033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.989436 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015797 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6093 % Double Excitation Contribution (+/-): 0.0564 % / 99.3343 % ||T1||/||T2|| : 0.0783 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 | 22 | | 0.024064 | | 3 7 | 1 1 | 24 | | 0.024064 | | 5 1 | 1 1 | 1 | | 0.023605 | | 5 1 | 1 2 | 7 | | 0.058962 | | 6 2 | 1 1 | 13 | | -0.016397 | | 7 3 | 1 1 | 15 | | -0.016397 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699581 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.699581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.015611 Printed all double excitations greater than 0.199390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4127 % Double Excitation Contribution (+/-): 0.1291 % / 2.4583 % ||T1||/||T2|| : 6.1359 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 | 22 | | -0.246107 | | 3 7 | 1 1 | 24 | | -0.246107 | | 5 1 | 1 1 | 1 | | -0.896316 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.123912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032170 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= 1.218908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344486 9.373952 2 0.531762 14.469985 3 1.218907 33.168137 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.875175718640946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4926 % Double Excitation Contribution (+/-): 0.0990 % / 0.4083 % ||T1||/||T2|| : 14.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.989436 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015797 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6090 % Double Excitation Contribution (+/-): 0.0564 % / 99.3346 % ||T1||/||T2|| : 0.0783 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 | 22 | | 0.024067 | | 3 7 | 1 1 | 24 | | 0.024067 | | 5 1 | 1 1 | 1 | | 0.023613 | | 5 1 | 1 2 | 7 | | 0.058936 | | 6 2 | 1 1 | 13 | | -0.016396 | | 7 3 | 1 1 | 15 | | -0.016396 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699582 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.699582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.015608 Printed all double excitations greater than 0.199390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4127 % Double Excitation Contribution (+/-): 0.1291 % / 2.4583 % ||T1||/||T2|| : 6.1359 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 | 22 | | -0.246107 | | 3 7 | 1 1 | 24 | | -0.246107 | | 5 1 | 1 1 | 1 | | -0.896316 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.123912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032170 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= 0.531762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345346 9.397332 2 0.544418 14.814370 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= 0.544418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345334 9.397008 2 0.544211 14.808740 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= 0.544211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345334 9.397013 2 0.544215 14.808831 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.549867790052474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4980 % Double Excitation Contribution (+/-): 0.0987 % / 0.4033 % ||T1||/||T2|| : 14.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.989462 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015717 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5834 % Double Excitation Contribution (+/-): 0.0558 % / 99.3607 % ||T1||/||T2|| : 0.0766 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 | 22 | | 0.024818 | | 3 7 | 1 1 | 24 | | 0.024818 | | 5 1 | 1 1 | 1 | | 0.024565 | | 5 1 | 1 2 | 7 | | 0.055564 | | 6 2 | 1 1 | 13 | | -0.016601 | | 7 3 | 1 1 | 15 | | -0.016601 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699702 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.699702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.015277 Printed all double excitations greater than 0.199416 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345542 9.402686 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345542 9.402681 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.748540178500008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4990 % Double Excitation Contribution (+/-): 0.0986 % / 0.4024 % ||T1||/||T2|| : 14.0920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.989466 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015698 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014157 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.492075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3663434820 9.9687132420 2 0.8139061192 22.1475121215 3 1.3774583931 37.4825495681 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.727738862152961 @@ 6 2 -198.280176224929221 @@ 6 3 -197.716623951061763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0860 % Double Excitation Contribution : 16.9140 % ||T1||/||T2|| : 2.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.907089 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.376463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.182303 Printed all double excitations greater than 0.082253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8644 % Double Excitation Contribution : 87.1356 % ||T1||/||T2|| : 0.3842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.347225 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.905699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.071734 Printed all double excitations greater than 0.186693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1692 % Double Excitation Contribution : 96.8308 % ||T1||/||T2|| : 0.1809 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 | 15 | | -0.151226 | | 5 2 | 1 1 | 5 | | 0.059613 | | 5 2 | 2 1 | 6 | | 0.063294 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.633383 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.722609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.035604 Printed all double excitations greater than 0.196805 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= 1.377458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366690 9.978135 2 0.817316 22.240301 3 1.380080 37.553888 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= 1.380080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366682 9.977934 2 0.817239 22.238204 3 1.380021 37.552290 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.714061055315881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2970 % Double Excitation Contribution : 16.7030 % ||T1||/||T2|| : 2.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.908251 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.373738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.182534 Printed all double excitations greater than 0.081739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7991 % Double Excitation Contribution : 87.2009 % ||T1||/||T2|| : 0.3831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.346164 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.905798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.071552 Printed all double excitations greater than 0.186763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2236 % Double Excitation Contribution : 96.7764 % ||T1||/||T2|| : 0.1825 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 | 15 | | -0.152764 | | 5 2 | 1 1 | 5 | | 0.059877 | | 5 2 | 2 1 | 6 | | 0.063610 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.633987 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.721576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.035909 Printed all double excitations greater than 0.196750 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= 0.817239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368208 10.019440 2 0.831384 22.623097 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= 0.831384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368172 10.018457 2 0.831073 22.614645 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= 0.831073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368172 10.018476 2 0.831080 22.614835 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.263002440101019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1312 % Double Excitation Contribution : 15.8688 % ||T1||/||T2|| : 2.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.912828 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.362773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.183446 Printed all double excitations greater than 0.079671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5102 % Double Excitation Contribution : 87.4898 % ||T1||/||T2|| : 0.3781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.341463 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.906390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.070740 Printed all double excitations greater than 0.187072 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369240 10.047534 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369238 10.047475 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.724844434689373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6545 % Double Excitation Contribution : 15.3455 % ||T1||/||T2|| : 2.3487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.915686 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.355739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.184016 Printed all double excitations greater than 0.078347 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.456956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3418096855 9.3011146798 2 0.7313101812 19.8999623176 3 1.3946230177 37.9496227627 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.752272658636798 @@ 6 2 -198.362772162960397 @@ 6 3 -197.699459326472294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8454 % Double Excitation Contribution (+/-): 0.1265 % / 3.0282 % ||T1||/||T2|| : 5.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.978093 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.155928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5483 % Double Excitation Contribution (+/-): 1.1873 % / 74.2644 % ||T1||/||T2|| : 0.5704 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 | 15 | | -0.131419 | | 5 2 | 1 1 | 5 | | 0.468734 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.839745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.099093 Printed all double excitations greater than 0.173726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2733 % Double Excitation Contribution (+/-): 0.7779 % / 84.9487 % ||T1||/||T2|| : 0.4080 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 | 14 | | -0.142420 | | 1 6 | 2 1 | 15 | | 0.234129 | | 5 2 | 2 1 | 6 | | -0.237957 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.491981 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.748311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.075560 Printed all double excitations greater than 0.185177 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= 1.394623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341922 9.304162 2 0.733353 19.955553 3 1.396126 37.990510 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= 1.396126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341921 9.304140 2 0.733306 19.954266 3 1.396095 37.989672 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.697987546071033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8716 % Double Excitation Contribution (+/-): 0.1265 % / 3.0019 % ||T1||/||T2|| : 5.5647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.978231 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.155110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5080 % Double Excitation Contribution (+/-): 1.1902 % / 74.3018 % ||T1||/||T2|| : 0.5698 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 | 15 | | -0.131778 | | 5 2 | 1 1 | 5 | | 0.468113 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.839820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.099011 Printed all double excitations greater than 0.173772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5257 % Double Excitation Contribution (+/-): 0.7789 % / 84.6954 % ||T1||/||T2|| : 0.4122 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 | 14 | | -0.144650 | | 1 6 | 2 1 | 15 | | 0.235710 | | 5 2 | 2 1 | 6 | | -0.240257 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.493149 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.745666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.076225 Printed all double excitations greater than 0.184905 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= 0.733306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343010 9.333774 2 0.751368 20.445768 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= 0.751368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342988 9.333184 2 0.750950 20.434395 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= 0.750950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342988 9.333191 2 0.750960 20.434654 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.343122596920097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0874 % Double Excitation Contribution (+/-): 0.1270 % / 2.7857 % ||T1||/||T2|| : 5.7735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.979363 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.148225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0932 % Double Excitation Contribution (+/-): 1.2137 % / 74.6931 % ||T1||/||T2|| : 0.5634 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 | 15 | | -0.134962 | | 5 2 | 1 1 | 5 | | 0.461957 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.840906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.098170 Printed all double excitations greater than 0.174249 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343571 9.349054 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343572 9.349062 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.750510613387263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1839 % Double Excitation Contribution (+/-): 0.1273 % / 2.6889 % ||T1||/||T2|| : 5.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.979871 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.145040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033563 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.492075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3663434820 9.9687132420 2 0.8139061192 22.1475121215 3 1.3774583931 37.4825495681 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.727738862152961 @@ 7 2 -198.280176224929221 @@ 7 3 -197.716623951061763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0860 % Double Excitation Contribution : 16.9140 % ||T1||/||T2|| : 2.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.907089 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.376463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.182303 Printed all double excitations greater than 0.082253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8644 % Double Excitation Contribution : 87.1356 % ||T1||/||T2|| : 0.3842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.347225 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.905699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.071734 Printed all double excitations greater than 0.186693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1692 % Double Excitation Contribution : 96.8308 % ||T1||/||T2|| : 0.1809 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 | 16 | | -0.151226 | | 5 3 | 1 1 | 6 | | 0.059613 | | 5 3 | 2 1 | 7 | | 0.063294 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.633383 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.722609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.035604 Printed all double excitations greater than 0.196805 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= 1.377458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366690 9.978135 2 0.817316 22.240301 3 1.380080 37.553888 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= 1.380080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366682 9.977934 2 0.817239 22.238204 3 1.380021 37.552290 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.714061055315881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2970 % Double Excitation Contribution : 16.7030 % ||T1||/||T2|| : 2.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.908251 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.373738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.182534 Printed all double excitations greater than 0.081739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7991 % Double Excitation Contribution : 87.2009 % ||T1||/||T2|| : 0.3831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.346164 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.905798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.071552 Printed all double excitations greater than 0.186763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2236 % Double Excitation Contribution : 96.7764 % ||T1||/||T2|| : 0.1825 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 | 16 | | -0.152764 | | 5 3 | 1 1 | 6 | | 0.059877 | | 5 3 | 2 1 | 7 | | 0.063610 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.633987 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.721576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.035909 Printed all double excitations greater than 0.196750 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= 0.817239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368208 10.019440 2 0.831384 22.623097 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= 0.831384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368172 10.018457 2 0.831073 22.614645 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= 0.831073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368172 10.018476 2 0.831080 22.614835 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.263002440101019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1312 % Double Excitation Contribution : 15.8688 % ||T1||/||T2|| : 2.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.912828 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.362773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.183446 Printed all double excitations greater than 0.079671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5102 % Double Excitation Contribution : 87.4898 % ||T1||/||T2|| : 0.3781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.341463 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.906390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.070740 Printed all double excitations greater than 0.187072 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369240 10.047534 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369238 10.047475 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.724844434689373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6545 % Double Excitation Contribution : 15.3455 % ||T1||/||T2|| : 2.3487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.915686 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.355739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.184016 Printed all double excitations greater than 0.078347 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.456956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3418096855 9.3011146798 2 0.7313101812 19.8999623176 3 1.3946230177 37.9496227627 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.752272658636798 @@ 7 2 -198.362772162960397 @@ 7 3 -197.699459326472322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8454 % Double Excitation Contribution (+/-): 0.1265 % / 3.0282 % ||T1||/||T2|| : 5.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.978093 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.155928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5483 % Double Excitation Contribution (+/-): 1.1873 % / 74.2644 % ||T1||/||T2|| : 0.5704 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 | 16 | | -0.131419 | | 5 3 | 1 1 | 6 | | 0.468734 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.839745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.099093 Printed all double excitations greater than 0.173726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2733 % Double Excitation Contribution (+/-): 0.7779 % / 84.9487 % ||T1||/||T2|| : 0.4080 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 | 15 | | -0.142420 | | 1 7 | 2 1 | 16 | | 0.234129 | | 5 3 | 2 1 | 7 | | -0.237957 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.491981 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.748311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.075560 Printed all double excitations greater than 0.185177 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= 1.394623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341922 9.304162 2 0.733353 19.955553 3 1.396126 37.990510 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= 1.396126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341921 9.304140 2 0.733306 19.954266 3 1.396095 37.989672 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.697987546071033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8716 % Double Excitation Contribution (+/-): 0.1265 % / 3.0019 % ||T1||/||T2|| : 5.5647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.978231 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.155110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5080 % Double Excitation Contribution (+/-): 1.1902 % / 74.3018 % ||T1||/||T2|| : 0.5698 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 | 16 | | -0.131778 | | 5 3 | 1 1 | 6 | | 0.468113 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.839820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.099011 Printed all double excitations greater than 0.173772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5257 % Double Excitation Contribution (+/-): 0.7789 % / 84.6954 % ||T1||/||T2|| : 0.4122 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 | 15 | | -0.144650 | | 1 7 | 2 1 | 16 | | 0.235710 | | 5 3 | 2 1 | 7 | | -0.240257 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.493149 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.745666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.076225 Printed all double excitations greater than 0.184905 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= 0.733306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343010 9.333774 2 0.751368 20.445768 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= 0.751368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342988 9.333184 2 0.750950 20.434395 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= 0.750950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342988 9.333191 2 0.750960 20.434654 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.343122596920125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0874 % Double Excitation Contribution (+/-): 0.1270 % / 2.7857 % ||T1||/||T2|| : 5.7735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.979363 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.148225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0932 % Double Excitation Contribution (+/-): 1.2137 % / 74.6931 % ||T1||/||T2|| : 0.5634 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 | 16 | | -0.134962 | | 5 3 | 1 1 | 6 | | 0.461957 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.840906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.098170 Printed all double excitations greater than 0.174249 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343571 9.349054 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343572 9.349062 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.750510613387263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1839 % Double Excitation Contribution (+/-): 0.1273 % / 2.6889 % ||T1||/||T2|| : 5.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.979871 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.145040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033563 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.391819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5207005199 14.1689819054 2 0.8508342121 23.1523766441 3 1.3898418903 37.8195216692 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.573381824268466 @@ 8 2 -198.243248132085199 @@ 8 3 -197.704240453831176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0485 % Double Excitation Contribution : 99.9515 % ||T1||/||T2|| : 0.0220 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 | 10 | | 0.011597 | | 2 7 | 2 1 | 11 | | 0.004482 | | 3 6 | 1 1 | 8 | | -0.011597 | | 3 6 | 2 1 | 9 | | -0.004482 | | 6 3 | 1 1 | 5 | | -0.008386 | | 7 2 | 1 1 | 3 | | 0.008386 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701832 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.004405 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1172 % Double Excitation Contribution : 99.8828 % ||T1||/||T2|| : 0.0343 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 | 10 | | -0.019140 | | 3 6 | 1 1 | 8 | | -0.019140 | | 6 3 | 1 1 | 5 | | -0.012780 | | 7 2 | 1 1 | 3 | | -0.012780 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697045 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.006847 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1416 % Double Excitation Contribution : 3.8584 % ||T1||/||T2|| : 4.9918 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 | 10 | | 0.685217 | | 3 6 | 1 1 | 8 | | -0.685217 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.051694 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.087279 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.087279 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.051694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196104 Printed all double excitations greater than 0.039286 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= 1.389842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520746 14.170211 2 0.850976 23.156234 3 1.389840 37.819468 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.704242436813132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0485 % Double Excitation Contribution : 99.9515 % ||T1||/||T2|| : 0.0220 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 | 10 | | 0.011598 | | 2 7 | 2 1 | 11 | | 0.004482 | | 3 6 | 1 1 | 8 | | -0.011598 | | 3 6 | 2 1 | 9 | | -0.004482 | | 6 3 | 1 1 | 5 | | -0.008386 | | 7 2 | 1 1 | 3 | | 0.008386 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701832 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.004406 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1172 % Double Excitation Contribution : 99.8828 % ||T1||/||T2|| : 0.0343 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 | 10 | | -0.019140 | | 3 6 | 1 1 | 8 | | -0.019140 | | 6 3 | 1 1 | 5 | | -0.012780 | | 7 2 | 1 1 | 3 | | -0.012780 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697045 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.006847 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1416 % Double Excitation Contribution : 3.8584 % ||T1||/||T2|| : 4.9917 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 | 10 | | 0.685217 | | 3 6 | 1 1 | 8 | | -0.685217 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.051694 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.087279 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.087279 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.051694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196104 Printed all double excitations greater than 0.039286 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= 0.850976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531806 14.471164 2 0.883487 24.040910 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= 0.883487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531201 14.454713 2 0.881812 23.995333 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= 0.881812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531232 14.455566 2 0.881900 23.997708 Converged root to diff. -0.000087 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.212182764654813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0503 % Double Excitation Contribution : 99.9497 % ||T1||/||T2|| : 0.0224 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 | 10 | | 0.011909 | | 2 7 | 2 1 | 11 | | 0.004490 | | 3 6 | 1 1 | 8 | | -0.011909 | | 3 6 | 2 1 | 9 | | -0.004490 | | 6 3 | 1 1 | 5 | | -0.008485 | | 7 2 | 1 1 | 3 | | 0.008485 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701851 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.004488 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1416 % Double Excitation Contribution : 99.8584 % ||T1||/||T2|| : 0.0376 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 | 10 | | -0.021499 | | 3 6 | 1 1 | 8 | | -0.021499 | | 6 3 | 1 1 | 5 | | -0.013712 | | 7 2 | 1 1 | 3 | | -0.013712 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695927 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.007525 Printed all double excitations greater than 0.199858 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537388 14.623077 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537287 14.620318 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537289 14.620364 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.556793842842126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0514 % Double Excitation Contribution : 99.9486 % ||T1||/||T2|| : 0.0227 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 | 10 | | 0.012070 | | 3 6 | 1 1 | 8 | | -0.012070 | | 6 3 | 1 1 | 5 | | -0.008549 | | 7 2 | 1 1 | 3 | | 0.008549 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701860 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.004533 Printed all double excitations greater than 0.199949 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.348956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5257637501 14.3067594082 2 0.7586789050 20.6447031755 3 1.3466391460 36.6439151950 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.568318594050680 @@ 8 2 -198.335403439186820 @@ 8 3 -197.747443198135556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1962 % Double Excitation Contribution (+/-): 0.0569 % / 99.7469 % ||T1||/||T2|| : 0.0443 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 | 10 | | 0.023390 | | 2 7 | 2 1 | 11 | | 0.009171 | | 3 6 | 1 1 | 8 | | 0.023390 | | 3 6 | 2 1 | 9 | | 0.009171 | | 6 3 | 1 1 | 5 | | -0.016684 | | 7 2 | 1 1 | 3 | | -0.016684 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701119 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.008860 Printed all double excitations greater than 0.199804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3671 % Double Excitation Contribution (+/-): 0.0749 % / 99.5580 % ||T1||/||T2|| : 0.0607 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 | 10 | | -0.032951 | | 3 6 | 1 1 | 8 | | 0.032951 | | 6 3 | 1 1 | 5 | | -0.023228 | | 7 2 | 1 1 | 3 | | 0.023228 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.696197 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.696197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.012117 Printed all double excitations greater than 0.199633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7885 % Double Excitation Contribution (+/-): 0.3571 % / 0.8544 % ||T1||/||T2|| : 9.0299 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 | 10 | | 0.685491 | | 3 6 | 1 1 | 8 | | 0.685491 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.040834 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.040834 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.031491 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.031491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022014 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= 1.346639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525815 14.308155 2 0.758847 20.649276 3 1.346636 36.643828 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.747446420203232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1963 % Double Excitation Contribution (+/-): 0.0569 % / 99.7468 % ||T1||/||T2|| : 0.0443 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 | 10 | | 0.023393 | | 2 7 | 2 1 | 11 | | 0.009171 | | 3 6 | 1 1 | 8 | | 0.023393 | | 3 6 | 2 1 | 9 | | 0.009171 | | 6 3 | 1 1 | 5 | | -0.016683 | | 7 2 | 1 1 | 3 | | -0.016683 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701119 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.008860 Printed all double excitations greater than 0.199804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3672 % Double Excitation Contribution (+/-): 0.0749 % / 99.5578 % ||T1||/||T2|| : 0.0607 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 | 10 | | -0.032960 | | 3 6 | 1 1 | 8 | | 0.032960 | | 6 3 | 1 1 | 5 | | -0.023233 | | 7 2 | 1 1 | 3 | | 0.023233 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.696192 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.696192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.012120 Printed all double excitations greater than 0.199632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7885 % Double Excitation Contribution (+/-): 0.3571 % / 0.8544 % ||T1||/||T2|| : 9.0299 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 | 10 | | 0.685491 | | 3 6 | 1 1 | 8 | | 0.685491 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.040834 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.040834 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.031491 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.031491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022014 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= 0.758847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537451 14.624789 2 0.794441 21.617844 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= 0.794441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536816 14.607511 2 0.792624 21.568404 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= 0.792624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536849 14.608395 2 0.792718 21.570943 Converged root to diff. -0.000093 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.301364756647644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2038 % Double Excitation Contribution (+/-): 0.0564 % / 99.7397 % ||T1||/||T2|| : 0.0452 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 | 10 | | 0.024027 | | 2 7 | 2 1 | 11 | | 0.009194 | | 3 6 | 1 1 | 8 | | 0.024027 | | 3 6 | 2 1 | 9 | | 0.009194 | | 6 3 | 1 1 | 5 | | -0.016895 | | 7 2 | 1 1 | 3 | | -0.016895 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701121 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.009030 Printed all double excitations greater than 0.199796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4469 % Double Excitation Contribution (+/-): 0.0750 % / 99.4781 % ||T1||/||T2|| : 0.0670 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 | 10 | | -0.037290 | | 3 6 | 1 1 | 8 | | 0.037290 | | 6 3 | 1 1 | 5 | | -0.025068 | | 7 2 | 1 1 | 3 | | 0.025068 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694792 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.694792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.013370 Printed all double excitations greater than 0.199553 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541231 14.727650 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541159 14.725699 Converged root to diff. 0.000072 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.552922864460697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2065 % Double Excitation Contribution (+/-): 0.0563 % / 99.7373 % ||T1||/||T2|| : 0.0455 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 | 10 | | 0.024229 | | 2 7 | 2 1 | 11 | | 0.009205 | | 3 6 | 1 1 | 8 | | 0.024229 | | 3 6 | 2 1 | 9 | | 0.009205 | | 6 3 | 1 1 | 5 | | -0.016983 | | 7 2 | 1 1 | 3 | | -0.016983 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701121 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.009088 Printed all double excitations greater than 0.199793 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6897593141 Total MP2 energy: -199.0787154253 Total CC2 energy: -199.0827985838 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0584236 | 28.80117 | 232297.130 | 93.26 | | ^1Ag | 2 | 1.5543979 | 42.29732 | 341150.894 | 98.02 | | ^1Ag | 3 | 1.5734808 | 42.81659 | 345339.115 | 90.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9576666 | 26.05943 | 210183.516 | 99.00 | | ^3Ag | 2 | 1.3937260 | 37.92521 | 305887.494 | 99.80 | | ^3Ag | 3 | 1.4777260 | 40.21097 | 324323.359 | 99.74 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2301986 | 6.26402 | 50522.753 | 96.59 | | ^1B3u | 2 | 1.3763836 | 37.45330 | 302081.284 | 94.90 | | ^1B3u | 3 | 1.6438425 | 44.73123 | 360781.716 | 97.34 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1757433 | 4.78222 | 38571.192 | 99.05 | | ^3B3u | 2 | 1.3470075 | 36.65394 | 295633.976 | 98.38 | | ^3B3u | 3 | 1.6200392 | 44.08351 | 355557.502 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2301986 | 6.26402 | 50522.753 | 96.59 | | ^1B2u | 2 | 1.3763836 | 37.45330 | 302081.284 | 94.90 | | ^1B2u | 3 | 1.6438425 | 44.73123 | 360781.716 | 97.34 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1757433 | 4.78222 | 38571.192 | 99.05 | | ^3B2u | 2 | 1.3470075 | 36.65394 | 295633.976 | 98.38 | | ^3B2u | 3 | 1.6200392 | 44.08351 | 355557.502 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5389417 | 41.87673 | 337758.666 | 98.99 | | ^1B1g | 2 | 1.5543980 | 42.29732 | 341150.935 | 97.03 | | ^1B1g | 3 | 1.5767188 | 42.90470 | 346049.781 | 86.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4777260 | 40.21097 | 324323.365 | 99.74 | | ^3B1g | 2 | 1.5381488 | 41.85516 | 337584.639 | 99.28 | | ^3B1g | 3 | 1.5787439 | 42.95981 | 346494.225 | 96.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6591687 | 17.93689 | 144670.809 | 97.21 | | ^1B1u | 2 | 1.3446463 | 36.58969 | 295115.750 | 90.47 | | ^1B1u | 3 | 1.3919693 | 37.87741 | 305501.947 | 96.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3533107 | 9.61407 | 77542.733 | 99.60 | | ^3B1u | 2 | 1.2358530 | 33.62927 | 271238.370 | 99.08 | | ^3B1u | 3 | 1.2998939 | 35.37191 | 285293.729 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3972830 | 10.81062 | 87193.538 | 95.26 | | ^1B2g | 2 | 1.5246478 | 41.48778 | 334621.522 | 96.34 | | ^1B2g | 3 | 1.5710726 | 42.75106 | 344810.574 | 90.07 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3558772 | 9.68391 | 78106.010 | 98.86 | | ^3B2g | 2 | 1.4697547 | 39.99406 | 322573.863 | 99.25 | | ^3B2g | 3 | 1.5672771 | 42.64778 | 343977.557 | 95.96 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3972830 | 10.81062 | 87193.538 | 95.26 | | ^1B3g | 2 | 1.5246478 | 41.48778 | 334621.522 | 96.34 | | ^1B3g | 3 | 1.5710726 | 42.75106 | 344810.574 | 90.07 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3558772 | 9.68391 | 78106.010 | 98.86 | | ^3B3g | 2 | 1.4697547 | 39.99406 | 322573.863 | 99.25 | | ^3B3g | 3 | 1.5672771 | 42.64778 | 343977.557 | 95.96 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3845056 | 37.67431 | 303863.843 | 96.60 | | ^1Au | 2 | 1.3919708 | 37.87745 | 305502.270 | 96.37 | | ^1Au | 3 | 1.7350005 | 47.21176 | 380788.587 | 92.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3450485 | 36.60063 | 295204.029 | 98.84 | | ^3Au | 2 | 1.3849161 | 37.68548 | 303953.954 | 98.55 | | ^3Au | 3 | 1.7115381 | 46.57332 | 375639.194 | 96.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0243749694 2 ^1Ag -197.5284007243 3 ^1Ag -197.5093177874 1 ^3Ag -198.1251320108 2 ^3Ag -197.6890725997 3 ^3Ag -197.6050726142 1 ^1B3u -198.8525999800 2 ^1B3u -197.7064149664 3 ^1B3u -197.4389561183 1 ^3B3u -198.9070552997 2 ^3B3u -197.7357910631 3 ^3B3u -197.4627593889 1 ^1B2u -198.8525999800 2 ^1B2u -197.7064149664 3 ^1B2u -197.4389561183 1 ^3B2u -198.9070552997 2 ^3B2u -197.7357910631 3 ^3B2u -197.4627593889 1 ^1B1g -197.5438568525 2 ^1B1g -197.5284005394 3 ^1B1g -197.5060797513 1 ^3B1g -197.6050725905 2 ^3B1g -197.5446497776 3 ^3B1g -197.5040547166 1 ^1B1u -198.4236298708 2 ^1B1u -197.7381522765 3 ^1B1u -197.6908292815 1 ^3B1u -198.7294878917 2 ^3B1u -197.8469456238 3 ^3B1u -197.7829046959 1 ^1B2g -198.6855155900 2 ^1B2g -197.5581507346 3 ^1B2g -197.5117259939 1 ^3B2g -198.7269214151 2 ^3B2g -197.6130439088 3 ^3B2g -197.5155214991 1 ^1B3g -198.6855155900 2 ^1B3g -197.5581507346 3 ^1B3g -197.5117259939 1 ^3B3g -198.7269214151 2 ^3B3g -197.6130439088 3 ^3B3g -197.5155214991 1 ^1Au -197.6982930314 2 ^1Au -197.6908278096 3 ^1Au -197.3477981062 1 ^3Au -197.7377500459 2 ^3Au -197.6978824536 3 ^3Au -197.3712604679 Total SCF energy: -198.6897593141 Total RSTAR energy: -199.0827985838 Total CCSD energy: -199.0864837696 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5770962 | 15.70359 | 126657.970 | 0.12 | | ^1Ag | 2 | 0.5858209 | 15.94100 | 128572.825 | 0.77 | | ^1Ag | 3 | 0.9766590 | 26.57624 | 214351.864 | 72.58 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9481078 | 25.79933 | 208085.608 | 98.65 | | ^3Ag | 2 | 1.3840713 | 37.66249 | 303768.526 | 99.57 | | ^3Ag | 3 | 1.4683809 | 39.95668 | 322272.351 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2262834 | 6.15748 | 49663.465 | 94.71 | | ^1B3u | 2 | 1.0751982 | 29.25763 | 235978.731 | 4.09 | | ^1B3u | 3 | 1.3739736 | 37.38772 | 301552.337 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1728911 | 4.70461 | 37945.207 | 98.80 | | ^3B3u | 2 | 1.0261073 | 27.92180 | 225204.510 | 9.55 | | ^3B3u | 3 | 1.3408184 | 36.48552 | 294275.618 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2262834 | 6.15748 | 49663.465 | 94.71 | | ^1B2u | 2 | 1.0751982 | 29.25763 | 235978.731 | 4.09 | | ^1B2u | 3 | 1.3739736 | 37.38772 | 301552.337 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1728911 | 4.70461 | 37945.207 | 98.80 | | ^3B2u | 2 | 1.0261073 | 27.92180 | 225204.510 | 9.55 | | ^3B2u | 3 | 1.3408184 | 36.48552 | 294275.618 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5770956 | 15.70357 | 126657.853 | 0.06 | | ^1B1g | 2 | 1.1504465 | 31.30524 | 252493.824 | 0.41 | | ^1B1g | 3 | 1.5308173 | 41.65566 | 335975.552 | 98.44 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5605177 | 15.25246 | 123019.416 | 0.23 | | ^3B1g | 2 | 1.0734997 | 29.21141 | 235605.952 | 1.27 | | ^3B1g | 3 | 1.4683831 | 39.95674 | 322272.846 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6562888 | 17.85853 | 144038.745 | 95.51 | | ^1B1u | 2 | 1.0828525 | 29.46592 | 237658.656 | 0.48 | | ^1B1u | 3 | 1.0999302 | 29.93062 | 241406.784 | 11.84 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3450545 | 9.38941 | 75730.707 | 99.53 | | ^3B1u | 2 | 0.6422946 | 17.47773 | 140967.376 | 0.53 | | ^3B1u | 3 | 1.2230600 | 33.28116 | 268430.646 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3774469 | 10.27085 | 82840.024 | 89.06 | | ^1B2g | 2 | 0.9387958 | 25.54593 | 206041.855 | 9.83 | | ^1B2g | 3 | 1.4920752 | 40.60143 | 327472.651 | 9.13 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3473889 | 9.45293 | 76243.043 | 98.02 | | ^3B2g | 2 | 0.8643375 | 23.51982 | 189700.163 | 19.90 | | ^3B2g | 3 | 1.4569564 | 39.64580 | 319764.966 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3774469 | 10.27085 | 82840.024 | 89.06 | | ^1B3g | 2 | 0.9387958 | 25.54593 | 206041.855 | 9.83 | | ^1B3g | 3 | 1.4920752 | 40.60143 | 327472.651 | 9.13 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3473889 | 9.45293 | 76243.043 | 98.02 | | ^3B3g | 2 | 0.8643375 | 23.51982 | 189700.163 | 19.90 | | ^3B3g | 3 | 1.4569564 | 39.64580 | 319764.966 | 98.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6361853 | 17.31148 | 139626.529 | 0.07 | | ^1Au | 2 | 1.0828525 | 29.46592 | 237658.656 | 0.48 | | ^1Au | 3 | 1.3918191 | 37.87333 | 305468.991 | 96.88 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6396835 | 17.40667 | 140394.294 | 0.27 | | ^3Au | 2 | 0.9939177 | 27.04588 | 218139.724 | 1.36 | | ^3Au | 3 | 1.3489564 | 36.70697 | 296061.709 | 99.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5093875917 2 ^1Ag -198.5006628711 3 ^1Ag -198.1098248047 1 ^3Ag -198.1383759693 2 ^3Ag -197.7024125130 3 ^3Ag -197.6181028818 1 ^1B3u -198.8602003705 2 ^1B3u -198.0112855483 3 ^1B3u -197.7125102141 1 ^3B3u -198.9135926851 2 ^3B3u -198.0603765123 3 ^3B3u -197.7456653849 1 ^1B2u -198.8602003705 2 ^1B2u -198.0112855483 3 ^1B2u -197.7125102141 1 ^3B2u -198.9135926851 2 ^3B2u -198.0603765123 3 ^3B2u -197.7456653849 1 ^1B1g -198.5093881240 2 ^1B1g -197.9360372478 3 ^1B1g -197.5556665020 1 ^3B1g -198.5259660625 2 ^3B1g -198.0129840551 3 ^3B1g -197.6181006289 1 ^1B1u -198.4301949519 2 ^1B1u -198.0036312463 3 ^1B1u -197.9865535209 1 ^3B1u -198.7414292770 2 ^3B1u -198.4441891391 3 ^3B1u -197.8634237437 1 ^1B2g -198.7090368436 2 ^1B2g -198.1476879934 3 ^1B2g -197.5944085716 1 ^3B2g -198.7390949002 2 ^3B2g -198.2221462207 3 ^3B2g -197.6295273671 1 ^1B3g -198.7090368436 2 ^1B3g -198.1476879934 3 ^1B3g -197.5944085716 1 ^3B3g -198.7390949002 2 ^3B3g -198.2221462207 3 ^3B3g -197.6295273671 1 ^1Au -198.4502984890 2 ^1Au -198.0036312464 3 ^1Au -197.6946646254 1 ^3Au -198.4468002921 2 ^3Au -198.0925660460 3 ^3Au -197.7375273571 Total SCF energy: -198.6897593141 Total RSTAR energy: -199.0864837696 Total CC3 energy: -199.0940823442 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4672772 | 12.71526 | 102555.486 | 0.09 | | ^1Ag | 2 | 0.4812181 | 13.09461 | 105615.167 | 0.56 | | ^1Ag | 3 | 0.9118229 | 24.81196 | 200121.999 | 49.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9474767 | 25.78215 | 207947.102 | 98.47 | | ^3Ag | 2 | 1.3803989 | 37.56257 | 302962.547 | 99.45 | | ^3Ag | 3 | 1.4635547 | 39.82535 | 321213.121 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2247397 | 6.11548 | 49324.671 | 93.62 | | ^1B3u | 2 | 0.9611020 | 26.15292 | 210937.514 | 4.06 | | ^1B3u | 3 | 1.3498888 | 36.73234 | 296266.348 | 30.21 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1728580 | 4.70371 | 37937.949 | 98.60 | | ^3B3u | 2 | 0.9114790 | 24.80260 | 200046.512 | 8.71 | | ^3B3u | 3 | 1.2467224 | 33.92504 | 273623.927 | 9.57 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2247397 | 6.11548 | 49324.671 | 93.62 | | ^1B2u | 2 | 0.9611020 | 26.15292 | 210937.514 | 4.06 | | ^1B2u | 3 | 1.3498888 | 36.73234 | 296266.348 | 30.21 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1728580 | 4.70371 | 37937.949 | 98.60 | | ^3B2u | 2 | 0.9114790 | 24.80260 | 200046.512 | 8.71 | | ^3B2u | 3 | 1.2467224 | 33.92504 | 273623.927 | 9.57 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4672762 | 12.71523 | 102555.276 | 0.05 | | ^1B1g | 2 | 0.9604241 | 26.13447 | 210788.725 | 0.14 | | ^1B1g | 3 | 1.5263645 | 41.53449 | 334998.284 | 98.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4448047 | 12.10375 | 97623.356 | 0.18 | | ^3B1g | 2 | 0.8887078 | 24.18297 | 195048.806 | 0.46 | | ^3B1g | 3 | 1.4635547 | 39.82535 | 321213.130 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6440731 | 17.52612 | 141357.695 | 94.95 | | ^1B1u | 2 | 0.8818948 | 23.99758 | 193553.544 | 0.14 | | ^1B1u | 3 | 0.9296362 | 25.29669 | 204031.570 | 4.76 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3455422 | 9.40268 | 75837.739 | 99.50 | | ^3B1u | 2 | 0.5442146 | 14.80883 | 119441.288 | 0.58 | | ^3B1u | 3 | 1.2189066 | 33.16814 | 267519.080 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3692379 | 10.04747 | 81038.353 | 84.65 | | ^1B2g | 2 | 0.8310799 | 22.61483 | 182400.954 | 12.51 | | ^1B2g | 3 | 1.3800213 | 37.55229 | 302879.661 | 3.22 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3435717 | 9.34906 | 75405.278 | 97.18 | | ^3B2g | 2 | 0.7509597 | 20.43465 | 164816.612 | 24.09 | | ^3B2g | 3 | 1.3960948 | 37.98967 | 306407.388 | 14.53 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3692379 | 10.04747 | 81038.353 | 84.65 | | ^1B3g | 2 | 0.8310799 | 22.61483 | 182400.954 | 12.51 | | ^1B3g | 3 | 1.3800213 | 37.55229 | 302879.661 | 3.22 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3435717 | 9.34906 | 75405.278 | 97.18 | | ^3B3g | 2 | 0.7509597 | 20.43465 | 164816.612 | 24.09 | | ^3B3g | 3 | 1.3960948 | 37.98967 | 306407.388 | 14.53 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5372885 | 14.62036 | 117921.195 | 0.05 | | ^1Au | 2 | 0.8818996 | 23.99771 | 193554.583 | 0.14 | | ^1Au | 3 | 1.3898399 | 37.81947 | 305034.599 | 96.14 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5411595 | 14.72570 | 118770.776 | 0.21 | | ^3Au | 2 | 0.7927176 | 21.57094 | 173981.399 | 0.45 | | ^3Au | 3 | 1.3466359 | 36.64383 | 295552.420 | 98.79 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6268051623 2 ^1Ag -198.6128642299 3 ^1Ag -198.1822594151 1 ^3Ag -198.1466056243 2 ^3Ag -197.7136833981 3 ^3Ag -197.6305276626 1 ^1B3u -198.8693426056 2 ^1B3u -198.1329803062 3 ^1B3u -197.7441935243 1 ^3B3u -198.9212243262 2 ^3B3u -198.1826033598 3 ^3B3u -197.8473599861 1 ^1B2u -198.8693426056 2 ^1B2u -198.1329803062 3 ^1B2u -197.7441935243 1 ^3B2u -198.9212243262 2 ^3B2u -198.1826033598 3 ^3B2u -197.8473599861 1 ^1B1g -198.6268061192 2 ^1B1g -198.1336582355 3 ^1B1g -197.5677178368 1 ^3B1g -198.6492776024 2 ^3B1g -198.2053745845 3 ^3B1g -197.6305276222 1 ^1B1u -198.4500092907 2 ^1B1u -198.2121874980 3 ^1B1u -198.1644461001 1 ^3B1u -198.7485401785 2 ^3B1u -198.5498677901 3 ^3B1u -197.8751757186 1 ^1B2g -198.7248444347 2 ^1B2g -198.2630024401 3 ^1B2g -197.7140610553 1 ^3B2g -198.7505106134 2 ^3B2g -198.3431225969 3 ^3B2g -197.6979875461 1 ^1B3g -198.7248444347 2 ^1B3g -198.2630024401 3 ^1B3g -197.7140610553 1 ^3B3g -198.7505106134 2 ^3B3g -198.3431225969 3 ^3B3g -197.6979875461 1 ^1Au -198.5567938428 2 ^1Au -198.2121827647 3 ^1Au -197.7042424368 1 ^3Au -198.5529228645 2 ^3Au -198.3013647566 3 ^3Au -197.7474464202 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1609.238 294.624 Date and time (Linux) : Wed Oct 9 10:06:51 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 minutes 49 seconds Total wall time used in DALTON: 4 minutes 55 seconds Date and time (Linux) : Wed Oct 9 10:06:51 2019 Host name : nazare024.cluster